16014 lines
649 KiB
Plaintext
16014 lines
649 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 09:11:14 2019
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Host name : nazare014.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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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-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.600
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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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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.30000000 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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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* 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
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
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||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
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||
|
||
Isotopic Masses
|
||
---------------
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||
|
||
N _1 14.003074
|
||
N _2 14.003074
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||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
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Atoms and basis sets
|
||
--------------------
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||
|
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Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
|
||
|
||
|
||
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: 1.375861 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.375861
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 13.253859 0.000000 1.000000 0.000000
|
||
IC 13.253859 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 38130.71 MHz ( 1.271903 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 18.846153846154 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.02 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.676106 -1.258018 -0.521574
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.603900
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.603900
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.676958 -0.844796 -0.300148
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.413500
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.413500
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:11:14 2019
|
||
Host name : nazare014.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.619738059 1.88D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.015197
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.778376679 2.46D-01 -1.59D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009765
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.782686560 6.25D-02 -4.31D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011971
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.783025767 1.26D-02 -3.39D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011411
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.783040965 1.80D-03 -1.52D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011484
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.783041287 1.84D-04 -3.22D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011468
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.783041291 2.68D-05 -3.50D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011469
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.783041291 1.84D-06 -7.97D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011468
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.783041291 1.94D-07 -1.99D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.783041290925 1.94D-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 -15.76229870 -1.29158899 -0.59285462 0.84785218 0.92464054
|
||
1.85349357 2.39034041 3.74810461
|
||
|
||
2 B3u -0.51375247 0.91804219 1.70894212
|
||
|
||
3 B2u -0.51375247 0.91804219 1.70894212
|
||
|
||
4 B1g 1.85349357
|
||
|
||
5 B1u -15.76123149 -0.85577384 0.40972539 0.87338727 1.36417378
|
||
2.14383415 3.05367750 4.07477951
|
||
|
||
6 B2g 0.05305766 1.00955317 2.67923652
|
||
|
||
7 B3g 0.05305766 1.00955317 2.67923652
|
||
|
||
8 Au 2.14383415
|
||
|
||
E(LUMO) : 0.05305766 au (symmetry 7)
|
||
- E(HOMO) : -0.51375247 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.56681013 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.025 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.783041290925
|
||
@ Nuclear repulsion: 18.846153846154
|
||
@ Electronic energy: -127.629195137079
|
||
|
||
@ Final gradient norm: 0.000000194400
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:11:14 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7071 0.0019 -0.0064 0.4193 0.0605 -0.0000 0.1831
|
||
2 N :s 0.0010 0.6667 0.2067 1.7703 0.1517 -0.0000 0.7243
|
||
3 N :s 0.0010 -0.1260 0.1528 -2.2236 0.0139 0.0000 -0.7203
|
||
4 N :pz -0.0017 -0.2183 0.6733 0.1531 -0.8752 -0.0000 -0.5812
|
||
5 N :pz 0.0012 0.0575 -0.0649 -0.1164 1.2212 0.0000 0.6255
|
||
6 N :dxx -0.0005 -0.0043 0.0023 0.0995 -0.0239 -0.3429 0.2470
|
||
7 N :dyy -0.0005 -0.0043 0.0023 0.0995 -0.0239 0.3429 0.2470
|
||
8 N :dzz -0.0005 0.0166 -0.0210 0.1563 0.0908 0.0000 -0.3334
|
||
|
||
Orbital 8
|
||
1 N :s 0.2025
|
||
2 N :s 2.1560
|
||
3 N :s -0.3014
|
||
4 N :pz -0.0535
|
||
5 N :pz -0.0231
|
||
6 N :dxx -0.5572
|
||
7 N :dyy -0.5572
|
||
8 N :dzz -0.4813
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6083 -1.0441 0.1960
|
||
2 N :px 0.0264 1.1103 -0.0732
|
||
3 N :dxz -0.0382 0.0656 0.6253
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6083 -1.0441 0.1960
|
||
2 N :py 0.0264 1.1103 -0.0732
|
||
3 N :dyz -0.0382 0.0656 0.6253
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6858
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7072 0.0093 0.0115 -0.0797 0.6297 -0.0000 -0.2340
|
||
2 N :s 0.0005 0.7241 -0.3968 -0.3170 2.4591 -0.0000 -0.6430
|
||
3 N :s -0.0004 0.0170 -1.1233 -0.2237 -5.4758 0.0000 2.9037
|
||
4 N :pz -0.0016 0.2348 0.5522 -1.0151 -0.3004 0.0000 -0.5956
|
||
5 N :pz 0.0016 -0.0355 1.0446 1.6030 2.1121 -0.0000 -1.2556
|
||
6 N :dxx -0.0005 0.0006 -0.0044 -0.0114 0.1251 -0.3653 -0.3344
|
||
7 N :dyy -0.0005 0.0006 -0.0044 -0.0114 0.1251 0.3653 -0.3344
|
||
8 N :dzz -0.0000 -0.0077 0.0039 -0.1284 0.1074 -0.0000 0.6393
|
||
|
||
Orbital 8
|
||
1 N :s 0.0728
|
||
2 N :s 1.7142
|
||
3 N :s 1.3234
|
||
4 N :pz 0.3175
|
||
5 N :pz -0.7453
|
||
6 N :dxx -0.5968
|
||
7 N :dyy -0.5968
|
||
8 N :dzz -0.6990
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6594 -1.0521 0.0020
|
||
2 N :px 0.2103 1.4997 -0.3267
|
||
3 N :dxz 0.0116 0.0016 0.8784
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6594 -1.0521 0.0020
|
||
2 N :py 0.2103 1.4997 -0.3267
|
||
3 N :dyz 0.0116 0.0016 0.8784
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7306
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:11:14 2019
|
||
Host name : nazare014.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7623
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7612
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.1990425171967303
|
||
Iter. 1: Coupled cluster CC2 energy : -109.1981412444721116
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2135762542900181
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2168340137328073
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2168843873364210
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2169055945567777
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2169066080419668
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2169066943881575
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2169067780082798
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2169067417243866
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2169067439886305
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.216906743989
|
||
Final 2-norm of the CC vector function: 2.25154219D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7830412909
|
||
|
||
Total MP2 energy: -109.1990425172
|
||
|
||
Total CC2 energy: -109.2169067440
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.962
|
||
Start vector guessed from diagonal
|
||
... selected element no.531
|
||
Start vector guessed from diagonal
|
||
... selected element no.573
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7759050482 21.1134503773
|
||
2 0.9586206797 26.0853956274
|
||
3 0.9810409712 26.6954827940
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.441001695777331
|
||
@@ 1 2 -108.258286064270351
|
||
@@ 1 3 -108.235865772752547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8776 %
|
||
|
||
Double Excitation Contribution : 10.1224 %
|
||
|
||
||T1||/||T2|| : 2.9798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.936907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.078651 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.078681 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.159793 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.078682 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.159791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.189608
|
||
|
||
Printed all double excitations greater than 0.063632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.5318 %
|
||
|
||
Double Excitation Contribution : 33.4682 %
|
||
|
||
||T1||/||T2|| : 1.4099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.361301 |
|
||
| 1 1 | 2 2 | 7 | | 0.253223 |
|
||
| 2 2 | 1 1 | 11 | | -0.472517 |
|
||
| 3 3 | 1 1 | 13 | | -0.472505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.237370 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.407007 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.237365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.163134
|
||
|
||
Printed all double excitations greater than 0.115703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.1518 %
|
||
|
||
Double Excitation Contribution : 25.8482 %
|
||
|
||
||T1||/||T2|| : 1.6937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.605806 |
|
||
| 3 3 | 1 1 | 13 | | 0.605808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.321438 |
|
||
| 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | 0.115303 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.321439 |
|
||
| 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | -0.115304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.172223
|
||
|
||
Printed all double excitations greater than 0.101682
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.573
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7206494900 19.6098701520
|
||
2 0.9352343457 25.4490211083
|
||
3 0.9789982937 26.6398987118
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.496257254030084
|
||
@@ 1 2 -108.281672398246954
|
||
@@ 1 3 -108.237908450250245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9935 % / 2.0382 %
|
||
|
||
||T1||/||T2|| : 5.6555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.966634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.039165 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.057091 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.073173 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.039165 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.057091 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.073173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.196945
|
||
|
||
|
||
Printed all double excitations greater than 0.034823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0508 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0033 % / 0.9459 %
|
||
|
||
||T1||/||T2|| : 4.9317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.648228 |
|
||
| 1 1 | 2 2 | 7 | | -0.243112 |
|
||
| 2 2 | 1 1 | 11 | | -0.469425 |
|
||
| 3 3 | 1 1 | 13 | | -0.469425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.149083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.196011
|
||
|
||
|
||
Printed all double excitations greater than 0.039745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4277 % / 10.0555 %
|
||
|
||
||T1||/||T2|| : 2.9222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.666455 |
|
||
| 3 3 | 1 1 | 13 | | 0.666455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.295113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.189227
|
||
|
||
|
||
Printed all double excitations greater than 0.064755
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
Start vector guessed from diagonal
|
||
... selected element no.446
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4845592193 13.1855270886
|
||
2 0.9893032305 26.9203103047
|
||
3 1.0430834907 28.3837456274
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.732347524698710
|
||
@@ 2 2 -108.227603513510431
|
||
@@ 2 3 -108.173823253330752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6552 %
|
||
|
||
Double Excitation Contribution : 13.3448 %
|
||
|
||
||T1||/||T2|| : 2.5482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.922930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.081963 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.083552 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215870 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.175487 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.111958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.186178
|
||
|
||
Printed all double excitations greater than 0.073061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6666 %
|
||
|
||
Double Excitation Contribution : 13.3334 %
|
||
|
||
||T1||/||T2|| : 2.5495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.911617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.098189 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.190303 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.169204 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.114968 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | -0.087389 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.085414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.186190
|
||
|
||
Printed all double excitations greater than 0.073030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6119 %
|
||
|
||
Double Excitation Contribution : 5.3881 %
|
||
|
||
||T1||/||T2|| : 4.1904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.962680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.056003 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 519 | -0.052689 |
|
||
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.098989 |
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | -0.092605 |
|
||
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.056104 |
|
||
| 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.047932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.194537
|
||
|
||
Printed all double excitations greater than 0.046425
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3956280963 10.7655881316
|
||
2 0.9651978639 26.2643699129
|
||
3 1.0113692110 27.5207561775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.821278647729329
|
||
@@ 2 2 -108.251708880100480
|
||
@@ 2 3 -108.205537533030636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6969 % / 2.0352 %
|
||
|
||
||T1||/||T2|| : 5.9667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.979378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.040100 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.039051 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.060009 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.059585 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.078130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.197249
|
||
|
||
|
||
Printed all double excitations greater than 0.033058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4662 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5553 % / 3.9785 %
|
||
|
||
||T1||/||T2|| : 4.1317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.332489 |
|
||
| 2 1 | 1 2 | 3 | | 0.899499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.122713 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.094047 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.098175 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.050351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.194387
|
||
|
||
|
||
Printed all double excitations greater than 0.047048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5043 % / 1.3374 %
|
||
|
||
||T1||/||T2|| : 7.3005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.935089 |
|
||
| 2 1 | 1 2 | 3 | | -0.289887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.049081 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.030797 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.030564 |
|
||
| 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | 0.028880 |
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | -0.028879 |
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | 0.031309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198150
|
||
|
||
|
||
Printed all double excitations greater than 0.027142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.446
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4845593455 13.1855305231
|
||
2 0.9893032399 26.9203105601
|
||
3 1.0430838886 28.3837564572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.732347398481465
|
||
@@ 3 2 -108.227603504123792
|
||
@@ 3 3 -108.173822855341257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6552 %
|
||
|
||
Double Excitation Contribution : 13.3448 %
|
||
|
||
||T1||/||T2|| : 2.5482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.922930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.111958 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.083553 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.175488 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.081957 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.215870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.186178
|
||
|
||
Printed all double excitations greater than 0.073061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6665 %
|
||
|
||
Double Excitation Contribution : 13.3335 %
|
||
|
||
||T1||/||T2|| : 2.5495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.911616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.114968 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.169207 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.190303 |
|
||
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.098188 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.085412 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.186190
|
||
|
||
Printed all double excitations greater than 0.073030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6121 %
|
||
|
||
Double Excitation Contribution : 5.3879 %
|
||
|
||
||T1||/||T2|| : 4.1905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.962681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.055990 |
|
||
| 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | -0.092606 |
|
||
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.098990 |
|
||
| 5 6 3 2 | 4 1 1 1 | 11 13 | 542 | -0.052692 |
|
||
| 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | 0.047932 |
|
||
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.056104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.194537
|
||
|
||
Printed all double excitations greater than 0.046424
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3956281614 10.7655899049
|
||
2 0.9651980584 26.2643752069
|
||
3 1.0113700960 27.5207802610
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.821278582561860
|
||
@@ 3 2 -108.251708685547996
|
||
@@ 3 3 -108.205536647978974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6969 % / 2.0352 %
|
||
|
||
||T1||/||T2|| : 5.9667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.979378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.039051 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.078130 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.040101 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.060009 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.059585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.197249
|
||
|
||
|
||
Printed all double excitations greater than 0.033058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4662 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5553 % / 3.9785 %
|
||
|
||
||T1||/||T2|| : 4.1317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.332480 |
|
||
| 3 1 | 1 2 | 3 | | 0.899502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.050351 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.098173 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.122713 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.094050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.194387
|
||
|
||
|
||
Printed all double excitations greater than 0.047048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5041 % / 1.3376 %
|
||
|
||
||T1||/||T2|| : 7.3004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.935085 |
|
||
| 3 1 | 1 2 | 3 | | 0.289896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.030583 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.049087 |
|
||
| 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | -0.031312 |
|
||
| 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | -0.028883 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.030771 |
|
||
| 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | -0.028883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198150
|
||
|
||
|
||
Printed all double excitations greater than 0.027142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.600
|
||
Start vector guessed from diagonal
|
||
... selected element no.603
|
||
Start vector guessed from diagonal
|
||
... selected element no.669
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9810411192 26.6954868195
|
||
2 0.9887440352 26.9050938283
|
||
3 1.1336202409 30.8473759246
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.235865624819681
|
||
@@ 4 2 -108.228162708746240
|
||
@@ 4 3 -108.083286503040327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.3385 %
|
||
|
||
Double Excitation Contribution : 38.6615 %
|
||
|
||
||T1||/||T2|| : 1.2596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.550975 |
|
||
| 3 2 | 1 1 | 3 | | -0.550995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.271419 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.313294 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.313284 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.271409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.156638
|
||
|
||
Printed all double excitations greater than 0.124357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.7382 %
|
||
|
||
Double Excitation Contribution : 37.2618 %
|
||
|
||
||T1||/||T2|| : 1.2976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.557458 |
|
||
| 3 2 | 1 1 | 3 | | -0.557444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.288214 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.288214 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.288223 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.288222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.158415
|
||
|
||
Printed all double excitations greater than 0.122085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.729169 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.682928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9990
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9789982145 26.6398965556
|
||
2 0.9877464342 26.8779477222
|
||
3 1.1336201374 30.8473731064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.237908529489474
|
||
@@ 4 2 -108.229160309820998
|
||
@@ 4 3 -108.083286606606833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4276 % / 10.0554 %
|
||
|
||
||T1||/||T2|| : 2.9222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.666464 |
|
||
| 3 2 | 1 1 | 3 | | 0.666447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.135211 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.159897 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.159902 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.135214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.189227
|
||
|
||
|
||
Printed all double excitations greater than 0.064755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4372 % / 12.9976 %
|
||
|
||
||T1||/||T2|| : 2.5384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.654785 |
|
||
| 3 2 | 1 1 | 3 | | 0.654812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.142193 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.194082 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.194075 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.142185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.186081
|
||
|
||
|
||
Printed all double excitations greater than 0.073307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.780009 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.624638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2913072584 7.9268737316
|
||
2 0.4401589721 11.9773349035
|
||
3 0.6749700767 18.3668700874
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.925599485584797
|
||
@@ 5 2 -108.776747771878860
|
||
@@ 5 3 -108.541936667286308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7467 %
|
||
|
||
Double Excitation Contribution : 2.2533 %
|
||
|
||
||T1||/||T2|| : 6.5863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.696188 |
|
||
| 7 3 | 1 1 | 16 | | -0.696188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.036056 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.033730 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.033730 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.036056 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.040358 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.040358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.197734
|
||
|
||
Printed all double excitations greater than 0.030022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2061 %
|
||
|
||
Double Excitation Contribution : 2.7939 %
|
||
|
||
||T1||/||T2|| : 5.8985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.507150 |
|
||
| 6 2 | 1 1 | 13 | | 0.582904 |
|
||
| 7 3 | 1 1 | 16 | | 0.582904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.035243 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.051051 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.051051 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037539 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.197186
|
||
|
||
Printed all double excitations greater than 0.033430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3832 %
|
||
|
||
Double Excitation Contribution : 5.6168 %
|
||
|
||
||T1||/||T2|| : 4.0992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.857766 |
|
||
| 6 2 | 1 1 | 13 | | 0.277039 |
|
||
| 7 3 | 1 1 | 16 | | 0.277039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.062555 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.074650 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104522 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.194302
|
||
|
||
Printed all double excitations greater than 0.047400
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1745049301 4.7485206985
|
||
2 0.2217103135 6.0330445252
|
||
3 0.5209458485 14.1756576355
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.042401813925693
|
||
@@ 5 2 -108.995196430443713
|
||
@@ 5 3 -108.695960895512485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1698 % / 0.3170 %
|
||
|
||
||T1||/||T2|| : 14.2972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698320 |
|
||
| 7 3 | 1 1 | 16 | | 0.698320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.014472 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199513
|
||
|
||
|
||
Printed all double excitations greater than 0.013955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4862 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1278 % / 0.3860 %
|
||
|
||
||T1||/||T2|| : 13.9147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.700454 |
|
||
| 7 3 | 1 1 | 16 | | 0.700454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.014749 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.014336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4508 % / 0.9158 %
|
||
|
||
||T1||/||T2|| : 8.4957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.973977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046523 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046523 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037334 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198629
|
||
|
||
|
||
Printed all double excitations greater than 0.023380
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2559843494 6.9656884836
|
||
2 0.6075934985 16.5334601321
|
||
3 0.8422804448 22.9196167973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.960922394575832
|
||
@@ 6 2 -108.609313245455482
|
||
@@ 6 3 -108.374626299139095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7016 %
|
||
|
||
Double Excitation Contribution : 5.2984 %
|
||
|
||
||T1||/||T2|| : 4.2277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.967532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074205 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.127190 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.194630
|
||
|
||
Printed all double excitations greater than 0.046036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8012 %
|
||
|
||
Double Excitation Contribution : 2.1988 %
|
||
|
||
||T1||/||T2|| : 6.6693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.970673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.032220 |
|
||
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.036136 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.042539 |
|
||
| 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.030227 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.030153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.197789
|
||
|
||
Printed all double excitations greater than 0.029657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9647 %
|
||
|
||
Double Excitation Contribution : 15.0353 %
|
||
|
||
||T1||/||T2|| : 2.3772
|
||
|
||
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 | | 0.897983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.270362 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.177328 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.184353
|
||
|
||
Printed all double excitations greater than 0.077551
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2147230989 5.8429127436
|
||
2 0.5526796643 15.0391786906
|
||
3 0.8148842977 22.1741297122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.002183645062715
|
||
@@ 6 2 -108.664227079677048
|
||
@@ 6 3 -108.402022446259423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4436 % / 0.9604 %
|
||
|
||
||T1||/||T2|| : 8.3799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.986098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026655 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.040040 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.051530 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.040022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.023698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1259 % / 0.4431 %
|
||
|
||
||T1||/||T2|| : 13.2193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.966461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.199430
|
||
|
||
|
||
Printed all double excitations greater than 0.015086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3532 % / 1.9958 %
|
||
|
||
||T1||/||T2|| : 6.4476
|
||
|
||
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 | | 0.960353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.031451 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033561 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.085424 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.035097 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.047328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.197637
|
||
|
||
|
||
Printed all double excitations greater than 0.030653
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2559843494 6.9656884836
|
||
2 0.6075934985 16.5334601321
|
||
3 0.8422804448 22.9196167973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.960922394575846
|
||
@@ 7 2 -108.609313245455496
|
||
@@ 7 3 -108.374626299139095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7016 %
|
||
|
||
Double Excitation Contribution : 5.2984 %
|
||
|
||
||T1||/||T2|| : 4.2277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.967532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074205 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105007 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.127190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.194630
|
||
|
||
Printed all double excitations greater than 0.046036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8012 %
|
||
|
||
Double Excitation Contribution : 2.1988 %
|
||
|
||
||T1||/||T2|| : 6.6693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.970673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.032220 |
|
||
| 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.030227 |
|
||
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.036136 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.042539 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.030153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.197789
|
||
|
||
Printed all double excitations greater than 0.029657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9647 %
|
||
|
||
Double Excitation Contribution : 15.0353 %
|
||
|
||
||T1||/||T2|| : 2.3772
|
||
|
||
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 | | 0.897983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.177328 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.270362 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.184353
|
||
|
||
Printed all double excitations greater than 0.077551
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2147230989 5.8429127436
|
||
2 0.5526796643 15.0391786906
|
||
3 0.8148842977 22.1741297122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.002183645062715
|
||
@@ 7 2 -108.664227079677048
|
||
@@ 7 3 -108.402022446259423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4436 % / 0.9604 %
|
||
|
||
||T1||/||T2|| : 8.3799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.986098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026655 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.040022 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.051530 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.040040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.023698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1259 % / 0.4431 %
|
||
|
||
||T1||/||T2|| : 13.2193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.966461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.199430
|
||
|
||
|
||
Printed all double excitations greater than 0.015086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3532 % / 1.9958 %
|
||
|
||
||T1||/||T2|| : 6.4476
|
||
|
||
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 | | 0.960353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.031451 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.035097 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.085424 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033561 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.047328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.197637
|
||
|
||
|
||
Printed all double excitations greater than 0.030653
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2646668921 7.2019524893
|
||
2 0.2913069389 7.9268650374
|
||
3 1.1487895958 31.2601550669
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.952239851861023
|
||
@@ 8 2 -108.925599805088922
|
||
@@ 8 3 -108.068117148217311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2349 %
|
||
|
||
Double Excitation Contribution : 1.7651 %
|
||
|
||
||T1||/||T2|| : 7.4602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.697276 |
|
||
| 7 2 | 1 1 | 3 | | 0.697277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.030381 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.029066 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.029061 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.030385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.198227
|
||
|
||
Printed all double excitations greater than 0.026571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7467 %
|
||
|
||
Double Excitation Contribution : 2.2533 %
|
||
|
||
||T1||/||T2|| : 6.5863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696171 |
|
||
| 7 2 | 1 1 | 3 | | 0.696205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.032423 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.032418 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.040358 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.040353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.197734
|
||
|
||
Printed all double excitations greater than 0.030022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6624 %
|
||
|
||
Double Excitation Contribution : 8.3376 %
|
||
|
||
||T1||/||T2|| : 3.3157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.673736 |
|
||
| 7 2 | 2 1 | 4 | | 0.673745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.095342 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.111974 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.111977 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.095338 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.065596 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.065598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.191481
|
||
|
||
Printed all double excitations greater than 0.057750
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2217041162 6.0328758857
|
||
2 0.2600090977 7.0752074555
|
||
3 1.1397913188 31.0152994939
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.995202627831404
|
||
@@ 8 2 -108.956897646293385
|
||
@@ 8 3 -108.077115425229138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1279 % / 0.3862 %
|
||
|
||
||T1||/||T2|| : 13.9116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700451 |
|
||
| 7 2 | 1 1 | 3 | | 0.700455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.015634 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.015633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.014340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1550 % / 0.5418 %
|
||
|
||
||T1||/||T2|| : 11.9379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700989 |
|
||
| 7 2 | 1 1 | 3 | | -0.700985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017544 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.017543 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.020021 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.020021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199302
|
||
|
||
|
||
Printed all double excitations greater than 0.016695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3694 % / 1.7207 %
|
||
|
||
||T1||/||T2|| : 6.8443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.694860 |
|
||
| 7 2 | 2 1 | 4 | | 0.694891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.042108 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.050528 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.050527 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.042109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028914
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2169067439886305
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1215758262983400
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1531286624874895
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1582989704622406
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1622383482393701
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1629228616416327
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1630436906939252
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1630811339316551
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1630838727581221
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1630825747551654
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1630826869594557
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1630823357955791
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1630824776888886
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1630824366121288
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1630824477961852
|
||
Iter. 15: Coupled cluster CCSD energy : -109.1630824492721388
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.163082449272
|
||
Final 2-norm of the CC vector function: 2.51003063D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7830412909
|
||
|
||
Total RSTAR energy: -109.2169067440
|
||
|
||
Total CCSD energy: -109.1630824493
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4128360460 11.2338402641
|
||
2 0.4797814775 13.0555181210
|
||
3 0.5582281899 15.1901617516
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.750246403247118
|
||
@@ 1 2 -108.683300971775367
|
||
@@ 1 3 -108.604854259393960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5585 %
|
||
|
||
Double Excitation Contribution : 99.4415 %
|
||
|
||
||T1||/||T2|| : 0.0749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.045024 |
|
||
| 3 3 | 1 1 | 13 | | 0.045025 |
|
||
| 5 5 | 1 1 | 15 | | -0.030258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.388332 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.388333 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.779044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.014946
|
||
|
||
Printed all double excitations greater than 0.199441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284421 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568856 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284420 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284424 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568858 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1226 %
|
||
|
||
Double Excitation Contribution : 99.8774 %
|
||
|
||
||T1||/||T2|| : 0.0350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.023326 |
|
||
| 2 2 | 2 1 | 12 | | 0.007894 |
|
||
| 3 3 | 1 1 | 13 | | 0.023326 |
|
||
| 3 3 | 2 1 | 14 | | -0.007894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.691521 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.691521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.007004
|
||
|
||
Printed all double excitations greater than 0.199877
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4117250853 11.2036094852
|
||
2 0.6094346181 16.5835595429
|
||
3 0.6137835365 16.7018996327
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.751357363962185
|
||
@@ 1 2 -108.553647831210924
|
||
@@ 1 3 -108.549298912800737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0470 % / 99.8275 %
|
||
|
||
||T1||/||T2|| : 0.0354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.024320 |
|
||
| 3 3 | 1 1 | 13 | | 0.024320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.007083
|
||
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5810 %
|
||
|
||
Double Excitation Contribution (+/-): 7.2550 % / 86.1640 %
|
||
|
||
||T1||/||T2|| : 0.2654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.173141 |
|
||
| 2 2 | 2 1 | 12 | | -0.053561 |
|
||
| 3 3 | 1 1 | 13 | | -0.173141 |
|
||
| 3 3 | 2 1 | 14 | | 0.053561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.893576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9296
|
||
|
||
|
||
Printed all single excitations greater than 0.051307
|
||
|
||
|
||
Printed all double excitations greater than 0.193307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6267 %
|
||
|
||
Double Excitation Contribution (+/-): 83.2678 % / 10.1055 %
|
||
|
||
||T1||/||T2|| : 0.2664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.146495 |
|
||
| 3 3 | 1 1 | 13 | | 0.146495 |
|
||
| 5 5 | 1 1 | 15 | | 0.136090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.195556 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.195556 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.871181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
|
||
Printed all single excitations greater than 0.051485
|
||
|
||
|
||
Printed all double excitations greater than 0.193260
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
2 6.47049337D-01 8.29721349D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 6.47049337D-01-8.29721349D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.44033828
|
||
2 0.64704934
|
||
3 0.64704934
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00829721
|
||
3 -0.00829721
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4349774097 11.8363374177
|
||
2 0.5698867981 15.5074086196
|
||
3 0.6081857234 16.5495753898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.728105039582488
|
||
@@ 2 2 -108.593195651162105
|
||
@@ 2 3 -108.554896725897663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.5298 %
|
||
|
||
Double Excitation Contribution : 45.4702 %
|
||
|
||
||T1||/||T2|| : 1.0951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.731337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.512737 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.184514 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.335042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.147689
|
||
|
||
Printed all double excitations greater than 0.134863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.8604 %
|
||
|
||
Double Excitation Contribution : 65.1396 %
|
||
|
||
||T1||/||T2|| : 0.7316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.586112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.290903 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.371280 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.596492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.118085
|
||
|
||
Printed all double excitations greater than 0.161418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5207 %
|
||
|
||
Double Excitation Contribution : 90.4793 %
|
||
|
||
||T1||/||T2|| : 0.3244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.301445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493803 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212745 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.752368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.061711
|
||
|
||
Printed all double excitations greater than 0.190241
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3830644423 10.4237137166
|
||
2 0.4663025053 12.6887366300
|
||
3 0.5283419072 14.3769146305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.780018006972071
|
||
@@ 2 2 -108.696779943964714
|
||
@@ 2 3 -108.634740542092999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 4.1076 %
|
||
|
||
||T1||/||T2|| : 4.7625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.971128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.044388 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051715 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.128844 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.094025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.195732
|
||
|
||
|
||
Printed all double excitations greater than 0.041099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5918 %
|
||
|
||
Double Excitation Contribution (+/-): 13.7607 % / 84.6475 %
|
||
|
||
||T1||/||T2|| : 0.1272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.097421 |
|
||
| 2 1 | 2 2 | 4 | | 0.028514 |
|
||
| 6 5 | 1 1 | 11 | | -0.062833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.611685 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.362651 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.654166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.025233
|
||
|
||
|
||
Printed all double excitations greater than 0.198402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.7178 %
|
||
|
||
Double Excitation Contribution (+/-): 37.8568 % / 48.4253 %
|
||
|
||
||T1||/||T2|| : 0.3987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.366413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.604370 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.524086 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.426278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.074075
|
||
|
||
|
||
Printed all double excitations greater than 0.185776
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
2 6.47048939D-01 8.30057210D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 6.47048939D-01-8.30057210D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.44033837
|
||
2 0.64704894
|
||
3 0.64704894
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00830057
|
||
3 -0.00830057
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4349774097 11.8363374191
|
||
2 0.5698867976 15.5074086063
|
||
3 0.6081857233 16.5495753870
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.728105039532650
|
||
@@ 3 2 -108.593195651648571
|
||
@@ 3 3 -108.554896725997651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.5298 %
|
||
|
||
Double Excitation Contribution : 45.4702 %
|
||
|
||
||T1||/||T2|| : 1.0951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.731337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.184514 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.512738 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.335041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.147689
|
||
|
||
Printed all double excitations greater than 0.134863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.8604 %
|
||
|
||
Double Excitation Contribution : 65.1396 %
|
||
|
||
||T1||/||T2|| : 0.7316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.586112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.290935 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.596460 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.371312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.118085
|
||
|
||
Printed all double excitations greater than 0.161418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5207 %
|
||
|
||
Double Excitation Contribution : 90.4793 %
|
||
|
||
||T1||/||T2|| : 0.3244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.301445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212680 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493739 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.752432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.061711
|
||
|
||
Printed all double excitations greater than 0.190241
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3830644556 10.4237140783
|
||
2 0.4663024959 12.6887363738
|
||
3 0.5283419364 14.3769154244
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.780017993679408
|
||
@@ 3 2 -108.696779953379888
|
||
@@ 3 3 -108.634740512916721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 4.1076 %
|
||
|
||
||T1||/||T2|| : 4.7625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.971128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.128841 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.044388 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051717 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.094028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.195732
|
||
|
||
|
||
Printed all double excitations greater than 0.041099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5919 %
|
||
|
||
Double Excitation Contribution (+/-): 13.7608 % / 84.6474 %
|
||
|
||
||T1||/||T2|| : 0.1272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.097422 |
|
||
| 3 1 | 2 2 | 4 | | 0.028513 |
|
||
| 7 5 | 1 1 | 11 | | -0.062836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.611839 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.362651 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.654011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.025234
|
||
|
||
|
||
Printed all double excitations greater than 0.198402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.7180 %
|
||
|
||
Double Excitation Contribution (+/-): 37.8568 % / 48.4253 %
|
||
|
||
||T1||/||T2|| : 0.3987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.366414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.523654 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.604369 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.426709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.074076
|
||
|
||
|
||
Printed all double excitations greater than 0.185776
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4797813190 13.0555138071
|
||
2 0.5582282257 15.1901627264
|
||
3 0.5716390977 15.5550911170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.683301130307783
|
||
@@ 4 2 -108.604854223569419
|
||
@@ 4 3 -108.591443351571755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494339 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494338 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494339 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0623 %
|
||
|
||
Double Excitation Contribution : 99.9377 %
|
||
|
||
||T1||/||T2|| : 0.0250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.016629 |
|
||
| 2 3 | 2 1 | 6 | | 0.005630 |
|
||
| 3 2 | 1 1 | 3 | | -0.016629 |
|
||
| 3 2 | 2 1 | 4 | | 0.005630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.465114 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.520874 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.520874 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.465114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.004993
|
||
|
||
Printed all double excitations greater than 0.199938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4481 %
|
||
|
||
Double Excitation Contribution : 97.5519 %
|
||
|
||
||T1||/||T2|| : 0.1584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.104939 |
|
||
| 2 3 | 2 1 | 6 | | -0.034491 |
|
||
| 3 2 | 1 1 | 3 | | 0.104939 |
|
||
| 3 2 | 2 1 | 4 | | -0.034491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.269733 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.477683 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.437161 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.437161 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.477684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.031293
|
||
|
||
Printed all double excitations greater than 0.197537
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4117250886 11.2036095742
|
||
2 0.4711885113 12.8216916151
|
||
3 0.5787219501 15.7478253337
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.751357360692197
|
||
@@ 4 2 -108.691893938016406
|
||
@@ 4 3 -108.584360499218036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0470 % / 99.8275 %
|
||
|
||
||T1||/||T2|| : 0.0354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.024319 |
|
||
| 3 2 | 1 1 | 3 | | 0.024320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.488318 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.495919 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.495919 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.488318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.007083
|
||
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1149 % / 99.4359 %
|
||
|
||
||T1||/||T2|| : 0.0672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.045762 |
|
||
| 3 2 | 1 1 | 3 | | 0.045762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480296 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.501288 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.501286 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.480296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.013403
|
||
|
||
|
||
Printed all double excitations greater than 0.199550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2190 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2473 % / 95.5337 %
|
||
|
||
||T1||/||T2|| : 0.1506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.099217 |
|
||
| 2 3 | 2 1 | 6 | | 0.035369 |
|
||
| 3 2 | 1 1 | 3 | | 0.099215 |
|
||
| 3 2 | 2 1 | 4 | | -0.035372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.788886 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.251356 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.260424 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.260439 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.251371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.029792
|
||
|
||
|
||
Printed all double excitations greater than 0.197769
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2550808746 6.9411036838
|
||
2 0.4303488154 11.7103869605
|
||
3 0.7002563735 19.0549452250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.908001574657206
|
||
@@ 5 2 -108.732733633857947
|
||
@@ 5 3 -108.462826075764440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2206 %
|
||
|
||
Double Excitation Contribution : 3.7794 %
|
||
|
||
||T1||/||T2|| : 5.0457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.690159 |
|
||
| 7 3 | 1 1 | 16 | | -0.690159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040341 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.060457 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.060457 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040341 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.050532 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.057515 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.050532 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.057515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196184
|
||
|
||
Printed all double excitations greater than 0.038881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4972 %
|
||
|
||
Double Excitation Contribution : 3.5028 %
|
||
|
||
||T1||/||T2|| : 5.2487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.548186 |
|
||
| 6 2 | 1 1 | 13 | | 0.557891 |
|
||
| 7 3 | 1 1 | 16 | | 0.557891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.040830 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.045754 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.045754 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.054193 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.054193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.196466
|
||
|
||
Printed all double excitations greater than 0.037431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7104 %
|
||
|
||
Double Excitation Contribution : 7.2896 %
|
||
|
||
||T1||/||T2|| : 3.5663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.806091 |
|
||
| 6 2 | 1 1 | 13 | | 0.314019 |
|
||
| 7 3 | 1 1 | 16 | | 0.314019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.058257 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.067782 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.094060 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.094060 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.075387 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.074409 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.075387 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.074409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.192572
|
||
|
||
Printed all double excitations greater than 0.053998
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1214994412 3.3061679765
|
||
2 0.1834560238 4.9920923490
|
||
3 0.5025910565 13.6761983386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.041583008046302
|
||
@@ 5 2 -108.979626425479978
|
||
@@ 5 3 -108.660491392784095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1420 % / 0.3557 %
|
||
|
||
||T1||/||T2|| : 14.1400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.697967 |
|
||
| 7 3 | 1 1 | 16 | | 0.697967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014687 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199502
|
||
|
||
|
||
Printed all double excitations greater than 0.014109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0775 % / 0.4846 %
|
||
|
||
||T1||/||T2|| : 13.3006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.700103 |
|
||
| 7 3 | 1 1 | 16 | | 0.700103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.018038 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.018038 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015369 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199437
|
||
|
||
|
||
Printed all double excitations greater than 0.014995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 1.2680 %
|
||
|
||
||T1||/||T2|| : 8.1799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.968513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.042271 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.042271 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.035732 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.035732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.198522
|
||
|
||
|
||
Printed all double excitations greater than 0.024270
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2441172642 6.6427686698
|
||
2 0.5674300278 15.4405564997
|
||
3 0.7055867184 19.1999912890
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.918965185022358
|
||
@@ 6 2 -108.595652421435815
|
||
@@ 6 3 -108.457495730827631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2923 %
|
||
|
||
Double Excitation Contribution : 5.7077 %
|
||
|
||
||T1||/||T2|| : 4.0645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.965287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066447 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.144189 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.085135 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.194208
|
||
|
||
Printed all double excitations greater than 0.047782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1237 %
|
||
|
||
Double Excitation Contribution : 4.8763 %
|
||
|
||
||T1||/||T2|| : 4.4167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.950408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.112192 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.195063
|
||
|
||
Printed all double excitations greater than 0.044165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.0484 %
|
||
|
||
Double Excitation Contribution : 53.9516 %
|
||
|
||
||T1||/||T2|| : 0.9239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.155210 |
|
||
| 6 1 | 1 1 | 1 | | 0.639120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.541784 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.187492 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.402172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.135718
|
||
|
||
Printed all double excitations greater than 0.146904
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1972861226 5.3684284805
|
||
2 0.5133068865 13.9677909073
|
||
3 0.6898023576 18.7704769822
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.965796326705203
|
||
@@ 6 2 -108.649775562729488
|
||
@@ 6 3 -108.473280091650963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2012 % / 1.0035 %
|
||
|
||
||T1||/||T2|| : 9.0558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.986752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033275 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023512 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.050982 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.024431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1031 % / 0.8657 %
|
||
|
||
||T1||/||T2|| : 10.1101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.963509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.039471 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.020814 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.033216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.199029
|
||
|
||
|
||
Printed all double excitations greater than 0.019686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.6525 %
|
||
|
||
Double Excitation Contribution (+/-): 6.7679 % / 50.5796 %
|
||
|
||
||T1||/||T2|| : 0.8624
|
||
|
||
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 | | 0.635250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.398318 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.250689 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.548659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.130618
|
||
|
||
|
||
Printed all double excitations greater than 0.151456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2441172642 6.6427686698
|
||
2 0.5674300278 15.4405564997
|
||
3 0.7055867184 19.1999912890
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.918965185022358
|
||
@@ 7 2 -108.595652421435815
|
||
@@ 7 3 -108.457495730827631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2923 %
|
||
|
||
Double Excitation Contribution : 5.7077 %
|
||
|
||
||T1||/||T2|| : 4.0645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.965287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066447 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.085135 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.144189 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.194208
|
||
|
||
Printed all double excitations greater than 0.047782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1237 %
|
||
|
||
Double Excitation Contribution : 4.8763 %
|
||
|
||
||T1||/||T2|| : 4.4167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.950408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.112192 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.066780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.195063
|
||
|
||
Printed all double excitations greater than 0.044165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.0484 %
|
||
|
||
Double Excitation Contribution : 53.9516 %
|
||
|
||
||T1||/||T2|| : 0.9239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.155210 |
|
||
| 7 1 | 1 1 | 1 | | 0.639120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.187492 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.541784 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.402172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.135718
|
||
|
||
Printed all double excitations greater than 0.146904
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1972861226 5.3684284805
|
||
2 0.5133068865 13.9677909073
|
||
3 0.6898023576 18.7704769822
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.965796326705217
|
||
@@ 7 2 -108.649775562729488
|
||
@@ 7 3 -108.473280091650963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2012 % / 1.0035 %
|
||
|
||
||T1||/||T2|| : 9.0558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.986752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.024431 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.050982 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023512 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1031 % / 0.8657 %
|
||
|
||
||T1||/||T2|| : 10.1101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.963509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.039471 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.020814 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.033216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.199029
|
||
|
||
|
||
Printed all double excitations greater than 0.019686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.6525 %
|
||
|
||
Double Excitation Contribution (+/-): 6.7679 % / 50.5796 %
|
||
|
||
||T1||/||T2|| : 0.8624
|
||
|
||
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 | | 0.635250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.250689 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.398318 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.548659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.130618
|
||
|
||
|
||
Printed all double excitations greater than 0.151456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2346073657 6.3839911678
|
||
2 0.2550811057 6.9411099712
|
||
3 0.9386455477 25.5418446350
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.928475083525512
|
||
@@ 8 2 -108.908001343597476
|
||
@@ 8 3 -108.224436901587623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6063 %
|
||
|
||
Double Excitation Contribution : 2.3937 %
|
||
|
||
||T1||/||T2|| : 6.3857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.694685 |
|
||
| 7 2 | 1 1 | 3 | | 0.694684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.031968 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.031969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197592
|
||
|
||
Printed all double excitations greater than 0.030943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2205 %
|
||
|
||
Double Excitation Contribution : 3.7795 %
|
||
|
||
||T1||/||T2|| : 5.0457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.690161 |
|
||
| 7 2 | 1 1 | 3 | | 0.690158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.050553 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.057511 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.050552 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.057511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.196184
|
||
|
||
Printed all double excitations greater than 0.038882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0826 %
|
||
|
||
Double Excitation Contribution : 99.9174 %
|
||
|
||
||T1||/||T2|| : 0.0287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.014720 |
|
||
| 6 3 | 2 1 | 7 | | 0.013805 |
|
||
| 7 2 | 1 1 | 3 | | 0.014720 |
|
||
| 7 2 | 2 1 | 4 | | -0.013803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.682149 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.682148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.005747
|
||
|
||
Printed all double excitations greater than 0.199917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1834559470 4.9920902583
|
||
2 0.2198472022 5.9823466852
|
||
3 0.7507773346 20.4296905068
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.979626502312541
|
||
@@ 8 2 -108.943235247121251
|
||
@@ 8 3 -108.412305114712169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0775 % / 0.4846 %
|
||
|
||
||T1||/||T2|| : 13.3006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700105 |
|
||
| 7 2 | 1 1 | 3 | | 0.700102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015365 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.199437
|
||
|
||
|
||
Printed all double excitations greater than 0.014995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0957 % / 0.8665 %
|
||
|
||
||T1||/||T2|| : 10.1452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.699687 |
|
||
| 7 2 | 1 1 | 3 | | -0.699686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.025107 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.028751 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.025107 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.028751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3422 % / 98.2282 %
|
||
|
||
||T1||/||T2|| : 0.1204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.050221 |
|
||
| 8 1 | 1 2 | 2 | | -0.107561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690358 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.023914
|
||
|
||
|
||
Printed all double excitations greater than 0.198565
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1630824492721388
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1945233233744403
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1874788246905297
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1886107228698251
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1888453826876173
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1889579111488189
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1890077341790004
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1890242690916040
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1890252211659629
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1890254212854927
|
||
Iter. 10: Coupled cluster CC3 energy : -109.1890253967762732
|
||
Iter. 11: Coupled cluster CC3 energy : -109.1890254776081832
|
||
Iter. 12: Coupled cluster CC3 energy : -109.1890254897559629
|
||
Iter. 13: Coupled cluster CC3 energy : -109.1890255069997409
|
||
Iter. 14: Coupled cluster CC3 energy : -109.1890255101564406
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.189025510156
|
||
Final 2-norm of the CC vector function: 2.49378940D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7830412909
|
||
|
||
Total RSTAR energy: -109.1630824493
|
||
|
||
Total CC3 energy: -109.1890255102
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.558228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3497022109 9.5158812191
|
||
2 0.4258149283 11.5870136169
|
||
3 0.4864928919 13.2381449977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.839323299286391
|
||
@@ 1 2 -108.763210581835011
|
||
@@ 1 3 -108.702532618226982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4051 %
|
||
|
||
Double Excitation Contribution : 99.5949 %
|
||
|
||
||T1||/||T2|| : 0.0638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.039799 |
|
||
| 2 2 | 2 1 | 12 | | -0.013526 |
|
||
| 3 3 | 1 1 | 13 | | 0.039799 |
|
||
| 3 3 | 2 1 | 14 | | -0.013526 |
|
||
| 5 5 | 1 1 | 15 | | -0.017909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.385643 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.385643 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.781253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.012730
|
||
|
||
Printed all double excitations greater than 0.199594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284424 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568858 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284424 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284428 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568863 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0791 %
|
||
|
||
Double Excitation Contribution : 99.9209 %
|
||
|
||
||T1||/||T2|| : 0.0281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | -0.015038 |
|
||
| 2 2 | 1 1 | 11 | | 0.015386 |
|
||
| 2 2 | 2 1 | 12 | | -0.006569 |
|
||
| 3 3 | 1 1 | 13 | | -0.015386 |
|
||
| 3 3 | 2 1 | 14 | | 0.006569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.269954 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.269954 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.611071 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.611071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.005626
|
||
|
||
Printed all double excitations greater than 0.199921
|
||
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= 0.486493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351490 9.564535
|
||
2 0.427401 11.630175
|
||
3 0.489040 13.307456
|
||
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= 0.489040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351430 9.562904
|
||
2 0.427346 11.628679
|
||
3 0.488955 13.305131
|
||
|
||
Converged root to diff. 0.000085 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.700070932825710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4094 %
|
||
|
||
Double Excitation Contribution : 99.5906 %
|
||
|
||
||T1||/||T2|| : 0.0641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.039970 |
|
||
| 2 2 | 2 1 | 12 | | -0.013565 |
|
||
| 3 3 | 1 1 | 13 | | 0.039970 |
|
||
| 3 3 | 2 1 | 14 | | -0.013565 |
|
||
| 5 5 | 1 1 | 15 | | -0.018288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.385702 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.385702 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.781161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.012797
|
||
|
||
Printed all double excitations greater than 0.199590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284427 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568852 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284427 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284427 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568848 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0728 %
|
||
|
||
Double Excitation Contribution : 99.9272 %
|
||
|
||
||T1||/||T2|| : 0.0270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | -0.014349 |
|
||
| 2 2 | 1 1 | 11 | | 0.014802 |
|
||
| 2 2 | 2 1 | 12 | | -0.006261 |
|
||
| 3 3 | 1 1 | 13 | | -0.014802 |
|
||
| 3 3 | 2 1 | 14 | | 0.006261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.256606 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.256606 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.618297 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.618297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.005397
|
||
|
||
Printed all double excitations greater than 0.199927
|
||
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= 0.427346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352911 9.603191
|
||
2 0.428656 11.664328
|
||
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= 0.428656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352881 9.602383
|
||
2 0.428629 11.663586
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.760396586035938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4126 %
|
||
|
||
Double Excitation Contribution : 99.5874 %
|
||
|
||
||T1||/||T2|| : 0.0644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.040099 |
|
||
| 2 2 | 2 1 | 12 | | -0.013596 |
|
||
| 3 3 | 1 1 | 13 | | 0.040099 |
|
||
| 3 3 | 2 1 | 14 | | -0.013596 |
|
||
| 5 5 | 1 1 | 15 | | -0.018558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.385741 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.385741 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.781087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.012847
|
||
|
||
Printed all double excitations greater than 0.199587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284426 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568848 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284426 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284426 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568844 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.352881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.354620 9.649695
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.354620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.354582 9.648669
|
||
|
||
Converged root to diff. 0.000038 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.834443429725326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4166 %
|
||
|
||
Double Excitation Contribution : 99.5834 %
|
||
|
||
||T1||/||T2|| : 0.0647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.040253 |
|
||
| 2 2 | 2 1 | 12 | | -0.013633 |
|
||
| 3 3 | 1 1 | 13 | | 0.040253 |
|
||
| 3 3 | 2 1 | 14 | | -0.013633 |
|
||
| 5 5 | 1 1 | 15 | | -0.018943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.385786 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.385786 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.781004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.012909
|
||
|
||
Printed all double excitations greater than 0.199583
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.613784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3509280653 9.5492384138
|
||
2 0.5332889468 14.5115304255
|
||
3 0.5341585804 14.5351943608
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.838097444897187
|
||
@@ 1 2 -108.655736563386768
|
||
@@ 1 3 -108.654866929737878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0463 % / 99.8407 %
|
||
|
||
||T1||/||T2|| : 0.0336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.023140 |
|
||
| 3 3 | 1 1 | 13 | | 0.023140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006724
|
||
|
||
|
||
Printed all double excitations greater than 0.199887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6090 %
|
||
|
||
Double Excitation Contribution (+/-): 86.5285 % / 10.8625 %
|
||
|
||
||T1||/||T2|| : 0.1637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.078264 |
|
||
| 2 2 | 2 1 | 12 | | -0.032726 |
|
||
| 3 3 | 1 1 | 13 | | 0.078264 |
|
||
| 3 3 | 2 1 | 14 | | -0.032726 |
|
||
| 5 5 | 1 1 | 15 | | 0.104622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.204471 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.204471 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.885670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
|
||
Printed all single excitations greater than 0.032305
|
||
|
||
|
||
Printed all double excitations greater than 0.197374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9215 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7723 % / 89.3062 %
|
||
|
||
||T1||/||T2|| : 0.1735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.112385 |
|
||
| 2 2 | 2 1 | 12 | | -0.044066 |
|
||
| 3 3 | 1 1 | 13 | | -0.112385 |
|
||
| 3 3 | 2 1 | 14 | | 0.044066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.909546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9254
|
||
|
||
|
||
Printed all single excitations greater than 0.034185
|
||
|
||
|
||
Printed all double excitations greater than 0.197057
|
||
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= 0.534159
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352913 9.603264
|
||
2 0.536039 14.586367
|
||
3 0.536715 14.604761
|
||
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= 0.536715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352851 9.601568
|
||
2 0.535954 14.584059
|
||
3 0.536642 14.602782
|
||
|
||
Converged root to diff. 0.000073 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.652383141153464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0462 % / 99.8403 %
|
||
|
||
||T1||/||T2|| : 0.0337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.023183 |
|
||
| 3 3 | 1 1 | 13 | | 0.023183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006737
|
||
|
||
|
||
Printed all double excitations greater than 0.199887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6930 %
|
||
|
||
Double Excitation Contribution (+/-): 86.4588 % / 10.8482 %
|
||
|
||
||T1||/||T2|| : 0.1664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.080412 |
|
||
| 2 2 | 2 1 | 12 | | -0.032982 |
|
||
| 3 3 | 1 1 | 13 | | 0.080412 |
|
||
| 3 3 | 2 1 | 14 | | -0.032982 |
|
||
| 5 5 | 1 1 | 15 | | 0.105161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.204323 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.204323 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.885348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
|
||
Printed all single excitations greater than 0.032821
|
||
|
||
|
||
Printed all double excitations greater than 0.197289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0213 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7564 % / 89.2223 %
|
||
|
||
||T1||/||T2|| : 0.1765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.114479 |
|
||
| 2 2 | 2 1 | 12 | | -0.044334 |
|
||
| 3 3 | 1 1 | 13 | | -0.114479 |
|
||
| 3 3 | 2 1 | 14 | | 0.044334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.909170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9256
|
||
|
||
|
||
Printed all single excitations greater than 0.034764
|
||
|
||
|
||
Printed all double excitations greater than 0.196956
|
||
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= 0.535954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352870 9.602073
|
||
2 0.535978 14.584705
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.653047446995302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0462 % / 99.8403 %
|
||
|
||
||T1||/||T2|| : 0.0337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.023183 |
|
||
| 3 3 | 1 1 | 13 | | 0.023183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006737
|
||
|
||
|
||
Printed all double excitations greater than 0.199887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6930 %
|
||
|
||
Double Excitation Contribution (+/-): 86.4588 % / 10.8482 %
|
||
|
||
||T1||/||T2|| : 0.1664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.080412 |
|
||
| 2 2 | 2 1 | 12 | | -0.032982 |
|
||
| 3 3 | 1 1 | 13 | | 0.080412 |
|
||
| 3 3 | 2 1 | 14 | | -0.032982 |
|
||
| 5 5 | 1 1 | 15 | | 0.105161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.204323 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.204323 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.885348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
|
||
Printed all single excitations greater than 0.032821
|
||
|
||
|
||
Printed all double excitations greater than 0.197289
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.352870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357074 9.716483
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.357074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356983 9.713991
|
||
|
||
Converged root to diff. 0.000092 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.832042910239821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0462 % / 99.8397 %
|
||
|
||
||T1||/||T2|| : 0.0338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.023257 |
|
||
| 3 3 | 1 1 | 13 | | 0.023257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006757
|
||
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.608186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3828295755 10.4173226645
|
||
2 0.5065691048 13.7844465389
|
||
3 0.5360571453 14.5868569388
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.806195934705897
|
||
@@ 2 2 -108.682456405383817
|
||
@@ 2 3 -108.652968364873374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.8932 %
|
||
|
||
Double Excitation Contribution : 73.1068 %
|
||
|
||
||T1||/||T2|| : 0.6065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.511737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.637721 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.216378 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.483794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.103717
|
||
|
||
Printed all double excitations greater than 0.171005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7124 %
|
||
|
||
Double Excitation Contribution : 77.2876 %
|
||
|
||
||T1||/||T2|| : 0.5421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.472098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.210192 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.704982 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.425326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.095315
|
||
|
||
Printed all double excitations greater than 0.175827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.5158 %
|
||
|
||
Double Excitation Contribution : 56.4842 %
|
||
|
||
||T1||/||T2|| : 0.8777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.654371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.357117 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.297584 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.496580 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.157344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.131933
|
||
|
||
Printed all double excitations greater than 0.150312
|
||
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= 0.536057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385001 10.476411
|
||
2 0.470111 12.792365
|
||
3 0.508755 13.843934
|
||
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= 0.508755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385784 10.497720
|
||
2 0.471065 12.818334
|
||
3 0.509548 13.865496
|
||
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= 0.509548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385760 10.497061
|
||
2 0.471038 12.817585
|
||
3 0.509529 13.864982
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.679496772207500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.8829 %
|
||
|
||
Double Excitation Contribution : 72.1171 %
|
||
|
||
||T1||/||T2|| : 0.6218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.521199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.633904 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.215294 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.479129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.105609
|
||
|
||
Printed all double excitations greater than 0.169844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0310 %
|
||
|
||
Double Excitation Contribution : 99.9690 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.012443 |
|
||
| 4 3 | 1 1 | 10 | | 0.012443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493563 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.493564 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493563 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.493562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.003519
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.5574 %
|
||
|
||
Double Excitation Contribution : 75.4426 %
|
||
|
||
||T1||/||T2|| : 0.5705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.491108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.187397 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.690675 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.435940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.099111
|
||
|
||
Printed all double excitations greater than 0.173715
|
||
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= 0.471038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386825 10.526043
|
||
2 0.472351 12.853326
|
||
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= 0.472351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386788 10.525046
|
||
2 0.472307 12.852121
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.716718735250979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.2415 %
|
||
|
||
Double Excitation Contribution : 71.7585 %
|
||
|
||
||T1||/||T2|| : 0.6273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.524585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.632476 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.214892 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.477462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.106286
|
||
|
||
Printed all double excitations greater than 0.169421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0310 %
|
||
|
||
Double Excitation Contribution : 99.9690 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.012460 |
|
||
| 4 3 | 1 1 | 10 | | 0.012460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493537 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.493537 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493538 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.493538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.003524
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389047 10.586506
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.388990 10.584962
|
||
|
||
Converged root to diff. 0.000057 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.800035318580541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.0067 %
|
||
|
||
Double Excitation Contribution : 70.9933 %
|
||
|
||
||T1||/||T2|| : 0.6392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.531739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.629525 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.214130 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.473720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.107716
|
||
|
||
Printed all double excitations greater than 0.168515
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.528342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3671404343 9.9903994169
|
||
2 0.3845093929 10.4630328215
|
||
3 0.4446246767 12.0988529059
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.821885075850915
|
||
@@ 2 2 -108.804516117296032
|
||
@@ 2 3 -108.744400833493742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.1209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 18.7091 %
|
||
|
||
||T1||/||T2|| : 2.0729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.893556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.220174 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.335554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.180134
|
||
|
||
|
||
Printed all double excitations greater than 0.086900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 18.4253 % / 66.3192 %
|
||
|
||
||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 | 11 | | -0.377918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.595898 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.421400 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.217955 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.477069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.078117
|
||
|
||
|
||
Printed all double excitations greater than 0.184114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.9783 %
|
||
|
||
Double Excitation Contribution (+/-): 22.7692 % / 25.2524 %
|
||
|
||
||T1||/||T2|| : 1.0404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.715065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.470349 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.313264 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.355659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.144192
|
||
|
||
|
||
Printed all double excitations greater than 0.138595
|
||
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= 0.444625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368577 10.029483
|
||
2 0.387351 10.540349
|
||
3 0.447273 12.170917
|
||
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= 0.447273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368541 10.028515
|
||
2 0.387267 10.538059
|
||
3 0.447192 12.168710
|
||
|
||
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.741833614352743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.6962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1530 % / 17.1508 %
|
||
|
||
||T1||/||T2|| : 2.1861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.902242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.217910 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.317151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.181875
|
||
|
||
|
||
Printed all double excitations greater than 0.083196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.2951 %
|
||
|
||
Double Excitation Contribution (+/-): 18.1433 % / 68.5616 %
|
||
|
||
||T1||/||T2|| : 0.3916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.076910 |
|
||
| 6 5 | 1 1 | 11 | | -0.351024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.601658 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.418075 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.203715 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.498191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.072925
|
||
|
||
|
||
Printed all double excitations greater than 0.186231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.7678 %
|
||
|
||
Double Excitation Contribution (+/-): 23.6825 % / 26.5496 %
|
||
|
||
||T1||/||T2|| : 0.9954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.699692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.479680 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.327256 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.362403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.141093
|
||
|
||
|
||
Printed all double excitations greater than 0.141749
|
||
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= 0.387267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369468 10.053722
|
||
2 0.389198 10.590609
|
||
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= 0.389198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369457 10.053430
|
||
2 0.389142 10.589081
|
||
|
||
Converged root to diff. 0.000056 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.799883936926165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.6651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1455 % / 16.1893 %
|
||
|
||
||T1||/||T2|| : 2.2632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.907544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.215993 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.305273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.182937
|
||
|
||
|
||
Printed all double excitations greater than 0.080833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1189 %
|
||
|
||
Double Excitation Contribution (+/-): 17.9282 % / 69.9529 %
|
||
|
||
||T1||/||T2|| : 0.3713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.078028 |
|
||
| 6 5 | 1 1 | 11 | | -0.333841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.604912 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.415529 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.194458 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.511171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.069624
|
||
|
||
|
||
Printed all double excitations greater than 0.187490
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369731 10.060894
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369730 10.060861
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.819295667076858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1430 % / 15.9002 %
|
||
|
||
||T1||/||T2|| : 2.2876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.909133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.215530 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.301547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.183256
|
||
|
||
|
||
Printed all double excitations greater than 0.080108
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.608186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3828295752 10.4173226579
|
||
2 0.5065690105 13.7844439732
|
||
3 0.5360584017 14.5868911265
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.806195934949557
|
||
@@ 3 2 -108.682456499671133
|
||
@@ 3 3 -108.652967108497890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.8932 %
|
||
|
||
Double Excitation Contribution : 73.1068 %
|
||
|
||
||T1||/||T2|| : 0.6065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.511737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.216378 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.637720 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.483794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.103717
|
||
|
||
Printed all double excitations greater than 0.171005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7126 %
|
||
|
||
Double Excitation Contribution : 77.2874 %
|
||
|
||
||T1||/||T2|| : 0.5421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.472101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.210153 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.425287 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.705020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.095316
|
||
|
||
Printed all double excitations greater than 0.175826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.5177 %
|
||
|
||
Double Excitation Contribution : 56.4823 %
|
||
|
||
||T1||/||T2|| : 0.8778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.654385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.297240 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.356786 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.157692 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.496888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.131936
|
||
|
||
Printed all double excitations greater than 0.150309
|
||
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= 0.536058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385001 10.476403
|
||
2 0.470111 12.792364
|
||
3 0.508755 13.843930
|
||
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= 0.508755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385784 10.497720
|
||
2 0.471065 12.818334
|
||
3 0.509548 13.865496
|
||
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= 0.509548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385760 10.497060
|
||
2 0.471038 12.817585
|
||
3 0.509529 13.864982
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.679496777528470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.8829 %
|
||
|
||
Double Excitation Contribution : 72.1171 %
|
||
|
||
||T1||/||T2|| : 0.6218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.521199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215294 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.633904 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.479129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.105609
|
||
|
||
Printed all double excitations greater than 0.169844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0310 %
|
||
|
||
Double Excitation Contribution : 99.9690 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | 0.012443 |
|
||
| 4 2 | 1 1 | 5 | | -0.012443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493562 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493564 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493564 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.003519
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.5575 %
|
||
|
||
Double Excitation Contribution : 75.4425 %
|
||
|
||
||T1||/||T2|| : 0.5705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.491108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.187397 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.435940 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.690675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.099111
|
||
|
||
Printed all double excitations greater than 0.173715
|
||
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= 0.471038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386825 10.526043
|
||
2 0.472351 12.853326
|
||
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= 0.472351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386788 10.525046
|
||
2 0.472307 12.852121
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.716718735278221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.2415 %
|
||
|
||
Double Excitation Contribution : 71.7585 %
|
||
|
||
||T1||/||T2|| : 0.6273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.524585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.214892 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.632476 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.477462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.106286
|
||
|
||
Printed all double excitations greater than 0.169421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0310 %
|
||
|
||
Double Excitation Contribution : 99.9690 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | 0.012460 |
|
||
| 4 2 | 1 1 | 5 | | -0.012460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493537 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493538 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493538 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.003524
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389047 10.586506
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.388990 10.584962
|
||
|
||
Converged root to diff. 0.000057 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.800035318566430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.0067 %
|
||
|
||
Double Excitation Contribution : 70.9933 %
|
||
|
||
||T1||/||T2|| : 0.6392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.531739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.214130 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.629525 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.473720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.107716
|
||
|
||
Printed all double excitations greater than 0.168515
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.528342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3671404153 9.9903988995
|
||
2 0.3845093944 10.4630328627
|
||
3 0.4446246432 12.0988519954
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.821885094865024
|
||
@@ 3 2 -108.804516115781993
|
||
@@ 3 3 -108.744400866955289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.1209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 18.7091 %
|
||
|
||
||T1||/||T2|| : 2.0729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.893556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.220156 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.335572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.180134
|
||
|
||
|
||
Printed all double excitations greater than 0.086900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.2553 %
|
||
|
||
Double Excitation Contribution (+/-): 18.4253 % / 66.3194 %
|
||
|
||
||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 | 11 | | -0.377915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.217854 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.595998 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.421400 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.476971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.078116
|
||
|
||
|
||
Printed all double excitations greater than 0.184114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.9783 %
|
||
|
||
Double Excitation Contribution (+/-): 22.7692 % / 25.2525 %
|
||
|
||
||T1||/||T2|| : 1.0404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.715065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.312886 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.470350 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.356038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.144192
|
||
|
||
|
||
Printed all double excitations greater than 0.138595
|
||
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= 0.444625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368577 10.029483
|
||
2 0.387351 10.540349
|
||
3 0.447273 12.170917
|
||
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= 0.447273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368541 10.028515
|
||
2 0.387267 10.538060
|
||
3 0.447192 12.168711
|
||
|
||
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.741833584050596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.6962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1530 % / 17.1508 %
|
||
|
||
||T1||/||T2|| : 2.1861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.902242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.217906 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.317154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.181875
|
||
|
||
|
||
Printed all double excitations greater than 0.083196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.2953 %
|
||
|
||
Double Excitation Contribution (+/-): 18.1433 % / 68.5614 %
|
||
|
||
||T1||/||T2|| : 0.3916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.076910 |
|
||
| 7 5 | 1 1 | 11 | | -0.351027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.203656 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.601717 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.418075 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.498130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.072925
|
||
|
||
|
||
Printed all double excitations greater than 0.186231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.7679 %
|
||
|
||
Double Excitation Contribution (+/-): 23.6825 % / 26.5495 %
|
||
|
||
||T1||/||T2|| : 0.9954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.699693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.326812 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.479680 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.362847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.141093
|
||
|
||
|
||
Printed all double excitations greater than 0.141749
|
||
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= 0.387267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369468 10.053722
|
||
2 0.389198 10.590609
|
||
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= 0.389198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369457 10.053430
|
||
2 0.389142 10.589081
|
||
|
||
Converged root to diff. 0.000056 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.799883937171899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.6651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1455 % / 16.1893 %
|
||
|
||
||T1||/||T2|| : 2.2632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.907544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215999 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.305266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.182937
|
||
|
||
|
||
Printed all double excitations greater than 0.080833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1189 %
|
||
|
||
Double Excitation Contribution (+/-): 17.9282 % / 69.9529 %
|
||
|
||
||T1||/||T2|| : 0.3713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.078028 |
|
||
| 7 5 | 1 1 | 11 | | -0.333841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.194448 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.604922 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.415529 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.511161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.069624
|
||
|
||
|
||
Printed all double excitations greater than 0.187490
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369731 10.060894
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369730 10.060861
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.819295666940121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1430 % / 15.9002 %
|
||
|
||
||T1||/||T2|| : 2.2876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.909133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215529 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.301548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.183256
|
||
|
||
|
||
Printed all double excitations greater than 0.080108
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.571639
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4255113765 11.5787535514
|
||
2 0.4859956782 13.2246151243
|
||
3 0.5059883024 13.7686421032
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.763514133665524
|
||
@@ 4 2 -108.703029831940498
|
||
@@ 4 3 -108.683037207726272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494350 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494350 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494350 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0411 %
|
||
|
||
Double Excitation Contribution : 99.9589 %
|
||
|
||
||T1||/||T2|| : 0.0203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.011078 |
|
||
| 2 3 | 2 1 | 6 | | -0.004740 |
|
||
| 3 2 | 1 1 | 3 | | 0.011078 |
|
||
| 3 2 | 2 1 | 4 | | -0.004740 |
|
||
| 4 1 | 1 2 | 2 | | 0.010847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.389553 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.560257 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.311024 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.311024 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.560257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.004053
|
||
|
||
Printed all double excitations greater than 0.199959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6720 %
|
||
|
||
Double Excitation Contribution : 99.3280 %
|
||
|
||
||T1||/||T2|| : 0.0823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.052998 |
|
||
| 2 3 | 2 1 | 6 | | -0.020130 |
|
||
| 3 2 | 1 1 | 3 | | 0.052998 |
|
||
| 3 2 | 2 1 | 4 | | -0.020130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.579771 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.548133 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.548133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.016396
|
||
|
||
Printed all double excitations greater than 0.199327
|
||
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= 0.505988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.426977 11.618633
|
||
2 0.488366 13.289127
|
||
3 0.507859 13.819539
|
||
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= 0.507859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.426936 11.617516
|
||
2 0.488301 13.287355
|
||
3 0.507806 13.818111
|
||
|
||
Converged root to diff. 0.000052 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.681219243462706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494346 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494346 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494346 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0382 %
|
||
|
||
Double Excitation Contribution : 99.9618 %
|
||
|
||
||T1||/||T2|| : 0.0195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.010718 |
|
||
| 2 3 | 2 1 | 6 | | -0.004543 |
|
||
| 3 2 | 1 1 | 3 | | 0.010718 |
|
||
| 3 2 | 2 1 | 4 | | -0.004543 |
|
||
| 4 1 | 1 2 | 2 | | 0.010393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.372013 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.561827 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.318860 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.318860 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.561827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.003909
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7161 %
|
||
|
||
Double Excitation Contribution : 99.2839 %
|
||
|
||
||T1||/||T2|| : 0.0849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.054831 |
|
||
| 2 3 | 2 1 | 6 | | -0.020705 |
|
||
| 3 2 | 1 1 | 3 | | 0.054831 |
|
||
| 3 2 | 2 1 | 4 | | -0.020705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.577106 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.548070 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.548070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.016924
|
||
|
||
Printed all double excitations greater than 0.199283
|
||
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= 0.488301
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427361 11.629098
|
||
2 0.488979 13.305784
|
||
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= 0.488979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427347 11.628698
|
||
2 0.488956 13.305162
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.700069787962249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494345 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494345 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494345 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0378 %
|
||
|
||
Double Excitation Contribution : 99.9622 %
|
||
|
||
||T1||/||T2|| : 0.0194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.010692 |
|
||
| 2 3 | 2 1 | 6 | | -0.004522 |
|
||
| 3 2 | 1 1 | 3 | | 0.010692 |
|
||
| 3 2 | 2 1 | 4 | | -0.004522 |
|
||
| 4 1 | 1 2 | 2 | | 0.010274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.367195 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.562507 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.320433 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.320433 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.562507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.003889
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428656 11.664317
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428628 11.663572
|
||
|
||
Converged root to diff. 0.000027 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.760397108133162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494342 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494342 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494342 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.578722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3518152398 9.5733796617
|
||
2 0.4037658062 10.9870264821
|
||
3 0.4873341909 13.2610379064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.837210270335149
|
||
@@ 4 2 -108.785259704003550
|
||
@@ 4 3 -108.701691319286965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0463 % / 99.8405 %
|
||
|
||
||T1||/||T2|| : 0.0337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.023164 |
|
||
| 3 2 | 1 1 | 3 | | 0.023164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491923 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.492469 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492469 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006731
|
||
|
||
|
||
Printed all double excitations greater than 0.199887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1427 % / 99.5395 %
|
||
|
||
||T1||/||T2|| : 0.0565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.038592 |
|
||
| 3 2 | 1 1 | 3 | | 0.038592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.499089 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.474534 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.474534 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.499089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.011275
|
||
|
||
|
||
Printed all double excitations greater than 0.199682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7301 % / 98.9920 %
|
||
|
||
||T1||/||T2|| : 0.0528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.034065 |
|
||
| 2 3 | 2 1 | 6 | | 0.015142 |
|
||
| 3 2 | 1 1 | 3 | | 0.034065 |
|
||
| 3 2 | 2 1 | 4 | | -0.015142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.919873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9214
|
||
|
||
|
||
Printed all single excitations greater than 0.010544
|
||
|
||
|
||
Printed all double excitations greater than 0.199722
|
||
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= 0.487334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.354034 9.633747
|
||
2 0.406541 11.062534
|
||
3 0.491099 13.363475
|
||
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= 0.491099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353945 9.631322
|
||
2 0.406431 11.059541
|
||
3 0.490950 13.359420
|
||
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= 0.490950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353948 9.631418
|
||
2 0.406435 11.059659
|
||
3 0.490956 13.359581
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.698069932710865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0462 % / 99.8403 %
|
||
|
||
||T1||/||T2|| : 0.0337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.023186 |
|
||
| 3 2 | 1 1 | 3 | | 0.023186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491857 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.492524 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492524 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006737
|
||
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1405 % / 99.5367 %
|
||
|
||
||T1||/||T2|| : 0.0569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.038881 |
|
||
| 3 2 | 1 1 | 3 | | 0.038881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.498329 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.476185 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.476185 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.498329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.011362
|
||
|
||
|
||
Printed all double excitations greater than 0.199677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7555 % / 98.9514 %
|
||
|
||
||T1||/||T2|| : 0.0542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.035040 |
|
||
| 2 3 | 2 1 | 6 | | 0.015414 |
|
||
| 3 2 | 1 1 | 3 | | 0.035040 |
|
||
| 3 2 | 2 1 | 4 | | -0.015414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.919146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9207
|
||
|
||
|
||
Printed all single excitations greater than 0.010827
|
||
|
||
|
||
Printed all double excitations greater than 0.199707
|
||
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= 0.406435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355893 9.684342
|
||
2 0.408830 11.124820
|
||
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= 0.408830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355839 9.682876
|
||
2 0.408765 11.123054
|
||
|
||
Converged root to diff. 0.000065 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.780260777828516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0462 % / 99.8400 %
|
||
|
||
||T1||/||T2|| : 0.0338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.023223 |
|
||
| 3 2 | 1 1 | 3 | | 0.023223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491764 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.492607 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492607 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006748
|
||
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1386 % / 99.5338 %
|
||
|
||
||T1||/||T2|| : 0.0573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.039161 |
|
||
| 3 2 | 1 1 | 3 | | 0.039161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.497574 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.477640 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.477640 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.497574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.011446
|
||
|
||
|
||
Printed all double excitations greater than 0.199672
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.355839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357010 9.714727
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.357010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356984 9.714032
|
||
|
||
Converged root to diff. 0.000026 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.832041378312894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0462 % / 99.8397 %
|
||
|
||
||T1||/||T2|| : 0.0338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.023254 |
|
||
| 3 2 | 1 1 | 3 | | 0.023254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491680 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.492684 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492684 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006757
|
||
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.700256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2312905615 6.2937363322
|
||
2 0.3551901763 9.6652163557
|
||
3 0.6534496688 17.7812699986
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.957734948688980
|
||
@@ 5 2 -108.833835333825803
|
||
@@ 5 3 -108.535575841392486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3257 %
|
||
|
||
Double Excitation Contribution : 3.6743 %
|
||
|
||
||T1||/||T2|| : 5.1202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.691707 |
|
||
| 7 3 | 1 1 | 16 | | -0.691707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040622 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039199 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039199 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040622 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.060969 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.065066 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.060969 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.065066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.196291
|
||
|
||
Printed all double excitations greater than 0.038337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8914 %
|
||
|
||
Double Excitation Contribution : 3.1086 %
|
||
|
||
||T1||/||T2|| : 5.5829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.377071 |
|
||
| 6 2 | 1 1 | 13 | | 0.628517 |
|
||
| 7 3 | 1 1 | 16 | | 0.628517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.041837 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.041837 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062118 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.062118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.196867
|
||
|
||
Printed all double excitations greater than 0.035263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9018 %
|
||
|
||
Double Excitation Contribution : 9.0982 %
|
||
|
||
||T1||/||T2|| : 3.1609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.872834 |
|
||
| 6 2 | 1 1 | 13 | | 0.224226 |
|
||
| 7 3 | 1 1 | 16 | | 0.224226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.064755 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082590 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105964 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105964 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.089981 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.084620 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.089981 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.084620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.190685
|
||
|
||
Printed all double excitations greater than 0.060326
|
||
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= 0.653450
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.232521 6.327229
|
||
2 0.358906 9.766324
|
||
3 0.654690 17.815032
|
||
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= 0.654690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.232491 6.326403
|
||
2 0.358812 9.763760
|
||
3 0.654659 17.814187
|
||
|
||
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.534366162537495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3245 %
|
||
|
||
Double Excitation Contribution : 3.6755 %
|
||
|
||
||T1||/||T2|| : 5.1193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.691680 |
|
||
| 7 3 | 1 1 | 16 | | -0.691680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040612 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039743 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039743 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040612 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.060703 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.064910 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.060703 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.196290
|
||
|
||
Printed all double excitations greater than 0.038343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8721 %
|
||
|
||
Double Excitation Contribution : 3.1279 %
|
||
|
||
||T1||/||T2|| : 5.5651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.383378 |
|
||
| 6 2 | 1 1 | 13 | | 0.626450 |
|
||
| 7 3 | 1 1 | 16 | | 0.626450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.042086 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.042086 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062040 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.062040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.196847
|
||
|
||
Printed all double excitations greater than 0.035372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9446 %
|
||
|
||
Double Excitation Contribution : 9.0554 %
|
||
|
||
||T1||/||T2|| : 3.1691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.871162 |
|
||
| 6 2 | 1 1 | 13 | | 0.227204 |
|
||
| 7 3 | 1 1 | 16 | | 0.227204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.064666 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082281 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105719 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105719 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.089546 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.084500 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.089546 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.084500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.190730
|
||
|
||
Printed all double excitations greater than 0.060184
|
||
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= 0.358812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238759 6.496975
|
||
2 0.376189 10.236623
|
||
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= 0.376189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238452 6.488605
|
||
2 0.375388 10.214833
|
||
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= 0.375388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238466 6.488984
|
||
2 0.375422 10.215760
|
||
|
||
Converged root to diff. -0.000034 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.813603208344844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3228 %
|
||
|
||
Double Excitation Contribution : 3.6772 %
|
||
|
||
||T1||/||T2|| : 5.1181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.691557 |
|
||
| 7 3 | 1 1 | 16 | | -0.691557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040581 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.042306 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.042306 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040581 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.059246 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.064148 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.059246 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.196288
|
||
|
||
Printed all double excitations greater than 0.038352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7807 %
|
||
|
||
Double Excitation Contribution : 3.2193 %
|
||
|
||
||T1||/||T2|| : 5.4830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.413833 |
|
||
| 6 2 | 1 1 | 13 | | 0.615953 |
|
||
| 7 3 | 1 1 | 16 | | 0.615953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.043263 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.043263 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061476 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.061476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.196754
|
||
|
||
Printed all double excitations greater than 0.035885
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240757 6.551338
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240723 6.550399
|
||
|
||
Converged root to diff. 0.000034 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.948302765927778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3230 %
|
||
|
||
Double Excitation Contribution : 3.6770 %
|
||
|
||
||T1||/||T2|| : 5.1182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.691513 |
|
||
| 7 3 | 1 1 | 16 | | -0.691513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040551 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.043245 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.043245 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040551 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.058685 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.063822 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.058685 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.196289
|
||
|
||
Printed all double excitations greater than 0.038351
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1211321994 3.2961748187
|
||
2 0.1740858078 4.7371158017
|
||
3 0.4960359923 13.4978259672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.067893310734917
|
||
@@ 5 2 -109.014939702350276
|
||
@@ 5 3 -108.692989517903754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1327 % / 0.3947 %
|
||
|
||
||T1||/||T2|| : 13.7335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698955 |
|
||
| 7 3 | 1 1 | 16 | | 0.698955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016713 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0843 % / 0.4659 %
|
||
|
||
||T1||/||T2|| : 13.4446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.701105 |
|
||
| 7 3 | 1 1 | 16 | | 0.701105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015062 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015062 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.017017 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.017017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199449
|
||
|
||
|
||
Printed all double excitations greater than 0.014835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2246 % / 1.7157 %
|
||
|
||
||T1||/||T2|| : 7.1091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.967725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046969 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046969 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.050749 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.050749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198050
|
||
|
||
|
||
Printed all double excitations greater than 0.027859
|
||
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= 0.496036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121171 3.297231
|
||
2 0.174180 4.739682
|
||
3 0.496059 13.498460
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.692966207152566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1327 % / 0.3947 %
|
||
|
||
||T1||/||T2|| : 13.7334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698955 |
|
||
| 7 3 | 1 1 | 16 | | 0.698955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016713 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0843 % / 0.4659 %
|
||
|
||
||T1||/||T2|| : 13.4446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.701105 |
|
||
| 7 3 | 1 1 | 16 | | 0.701105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015062 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015062 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.017017 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.017017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199449
|
||
|
||
|
||
Printed all double excitations greater than 0.014835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2246 % / 1.7157 %
|
||
|
||
||T1||/||T2|| : 7.1091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.967725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046969 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046969 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.050749 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.050749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198050
|
||
|
||
|
||
Printed all double excitations greater than 0.027859
|
||
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= 0.174180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122934 3.345200
|
||
2 0.178132 4.847228
|
||
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= 0.178132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122917 3.344737
|
||
2 0.178093 4.846152
|
||
|
||
Converged root to diff. 0.000040 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.010932678598152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1323 % / 0.3916 %
|
||
|
||
||T1||/||T2|| : 13.7800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698842 |
|
||
| 7 3 | 1 1 | 16 | | 0.698842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016513 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199475
|
||
|
||
|
||
Printed all double excitations greater than 0.014476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0832 % / 0.4679 %
|
||
|
||
||T1||/||T2|| : 13.4326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.701000 |
|
||
| 7 3 | 1 1 | 16 | | 0.701000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014986 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014986 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016874 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014848
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123172 3.351686
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.123172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123171 3.351657
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.065854362893447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1321 % / 0.3912 %
|
||
|
||
||T1||/||T2|| : 13.7873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698829 |
|
||
| 7 3 | 1 1 | 16 | | 0.698829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016491 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199476
|
||
|
||
|
||
Printed all double excitations greater than 0.014468
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.705587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2338174528 6.3624965428
|
||
2 0.5469532706 14.8833555924
|
||
3 0.6392703202 17.3954302960
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.955208057367116
|
||
@@ 6 2 -108.642072239512530
|
||
@@ 6 3 -108.549755189991146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3044 %
|
||
|
||
Double Excitation Contribution : 6.6956 %
|
||
|
||
||T1||/||T2|| : 3.7330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.960952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076830 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.157905 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094241 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193188
|
||
|
||
Printed all double excitations greater than 0.051752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2913 %
|
||
|
||
Double Excitation Contribution : 7.7087 %
|
||
|
||
||T1||/||T2|| : 3.4601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.934263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.180661 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.078662 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.068085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.192137
|
||
|
||
Printed all double excitations greater than 0.055529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.4039 %
|
||
|
||
Double Excitation Contribution : 66.5961 %
|
||
|
||
||T1||/||T2|| : 0.7082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.226731 |
|
||
| 6 1 | 1 1 | 1 | | 0.507205 |
|
||
| 6 1 | 1 2 | 4 | | -0.123046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.598899 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.218441 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.462082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.115592
|
||
|
||
Printed all double excitations greater than 0.163213
|
||
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= 0.639270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234589 6.383487
|
||
2 0.548172 14.916524
|
||
3 0.641897 17.466915
|
||
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= 0.641897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234560 6.382712
|
||
2 0.548127 14.915293
|
||
3 0.641796 17.464161
|
||
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= 0.641796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234561 6.382742
|
||
2 0.548129 14.915341
|
||
3 0.641800 17.464274
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.547225233445943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3257 %
|
||
|
||
Double Excitation Contribution : 6.6743 %
|
||
|
||
||T1||/||T2|| : 3.7394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.961053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076521 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.157708 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094112 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193210
|
||
|
||
Printed all double excitations greater than 0.051669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4428 %
|
||
|
||
Double Excitation Contribution : 7.5572 %
|
||
|
||
||T1||/||T2|| : 3.4975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.935170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.177573 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.078599 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.192294
|
||
|
||
Printed all double excitations greater than 0.054981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6752 %
|
||
|
||
Double Excitation Contribution : 66.3248 %
|
||
|
||
||T1||/||T2|| : 0.7126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.222853 |
|
||
| 6 1 | 1 1 | 1 | | 0.511332 |
|
||
| 6 1 | 1 2 | 4 | | -0.124013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.597433 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.216883 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.461592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.116061
|
||
|
||
Printed all double excitations greater than 0.162880
|
||
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= 0.548129
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235558 6.409866
|
||
2 0.549690 14.957836
|
||
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= 0.549690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235543 6.409454
|
||
2 0.549666 14.957172
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.639359553526901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3563 %
|
||
|
||
Double Excitation Contribution : 6.6437 %
|
||
|
||
||T1||/||T2|| : 3.7486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.961198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076105 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.157408 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093906 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193242
|
||
|
||
Printed all double excitations greater than 0.051551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6365 %
|
||
|
||
Double Excitation Contribution : 7.3635 %
|
||
|
||
||T1||/||T2|| : 3.5469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.936343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.173576 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.078285 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.192496
|
||
|
||
Printed all double excitations greater than 0.054271
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.235543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238284 6.484037
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238264 6.483505
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.950761095674821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4530 %
|
||
|
||
Double Excitation Contribution : 6.5470 %
|
||
|
||
||T1||/||T2|| : 3.7781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.961662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074949 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156364 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093159 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193342
|
||
|
||
Printed all double excitations greater than 0.051174
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.689802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1883880635 5.1262999754
|
||
2 0.4981636283 13.5557218901
|
||
3 0.6031549885 16.4126821302
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.000637446695436
|
||
@@ 6 2 -108.690861881818819
|
||
@@ 6 3 -108.585870521656133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2367 % / 1.1197 %
|
||
|
||
||T1||/||T2|| : 8.5279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.987103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024630 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031250 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.056756 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026252 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198639
|
||
|
||
|
||
Printed all double excitations greater than 0.023293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 1.2185 %
|
||
|
||
||T1||/||T2|| : 8.6203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.965910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.059829 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.025485 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.043639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.7201 %
|
||
|
||
Double Excitation Contribution (+/-): 14.6433 % / 71.6365 %
|
||
|
||
||T1||/||T2|| : 0.3988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.090808 |
|
||
| 6 1 | 1 1 | 1 | | 0.340796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.547498 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.371338 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.606982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.074081
|
||
|
||
|
||
Printed all double excitations greater than 0.185774
|
||
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= 0.603155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189386 5.153466
|
||
2 0.499458 13.590949
|
||
3 0.606947 16.515877
|
||
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= 0.606947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189350 5.152482
|
||
2 0.499409 13.589611
|
||
3 0.606795 16.511733
|
||
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= 0.606795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189352 5.152523
|
||
2 0.499411 13.589665
|
||
3 0.606801 16.511899
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.582224384628418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2354 % / 1.1172 %
|
||
|
||
||T1||/||T2|| : 8.5401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.987084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024525 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031459 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.056681 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026204 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198643
|
||
|
||
|
||
Printed all double excitations greater than 0.023260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1089 % / 1.1948 %
|
||
|
||
||T1||/||T2|| : 8.7007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.965866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.058594 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.025246 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.043166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198692
|
||
|
||
|
||
Printed all double excitations greater than 0.022836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3072 %
|
||
|
||
Double Excitation Contribution (+/-): 14.3337 % / 71.3592 %
|
||
|
||
||T1||/||T2|| : 0.4086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.091008 |
|
||
| 6 1 | 1 1 | 1 | | 0.350518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.543576 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.367361 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.608860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.075650
|
||
|
||
|
||
Printed all double excitations greater than 0.185141
|
||
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= 0.499411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190443 5.182211
|
||
2 0.500844 13.628671
|
||
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= 0.500844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190431 5.181884
|
||
2 0.500828 13.628231
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.688197221003762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2340 % / 1.1139 %
|
||
|
||
||T1||/||T2|| : 8.5549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.987067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024395 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031663 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.056559 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026180 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1086 % / 1.1695 %
|
||
|
||
||T1||/||T2|| : 8.7887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.965824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.057302 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.024988 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.042548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022611
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192978 5.251204
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192963 5.250791
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.996062498617476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6667 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2302 % / 1.1031 %
|
||
|
||
||T1||/||T2|| : 8.6023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.987038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024079 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032029 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.056138 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026029 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198662
|
||
|
||
|
||
Printed all double excitations greater than 0.023094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.705587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2338174528 6.3624965428
|
||
2 0.5469532706 14.8833555924
|
||
3 0.6392703202 17.3954302960
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.955208057367116
|
||
@@ 7 2 -108.642072239512530
|
||
@@ 7 3 -108.549755189991131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3044 %
|
||
|
||
Double Excitation Contribution : 6.6956 %
|
||
|
||
||T1||/||T2|| : 3.7330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.960952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076830 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094241 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.157905 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193188
|
||
|
||
Printed all double excitations greater than 0.051752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2913 %
|
||
|
||
Double Excitation Contribution : 7.7087 %
|
||
|
||
||T1||/||T2|| : 3.4601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.934263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.180661 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.068085 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.078662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.192137
|
||
|
||
Printed all double excitations greater than 0.055529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.4039 %
|
||
|
||
Double Excitation Contribution : 66.5961 %
|
||
|
||
||T1||/||T2|| : 0.7082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.226731 |
|
||
| 7 1 | 1 1 | 1 | | 0.507205 |
|
||
| 7 1 | 1 2 | 4 | | -0.123046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.218441 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.598899 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.462082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.115592
|
||
|
||
Printed all double excitations greater than 0.163213
|
||
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= 0.639270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234589 6.383487
|
||
2 0.548172 14.916524
|
||
3 0.641897 17.466915
|
||
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= 0.641897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234560 6.382712
|
||
2 0.548127 14.915293
|
||
3 0.641796 17.464161
|
||
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= 0.641796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234561 6.382742
|
||
2 0.548129 14.915341
|
||
3 0.641800 17.464274
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.547225233445943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3257 %
|
||
|
||
Double Excitation Contribution : 6.6743 %
|
||
|
||
||T1||/||T2|| : 3.7394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.961053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076521 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094112 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.157708 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193210
|
||
|
||
Printed all double excitations greater than 0.051669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4428 %
|
||
|
||
Double Excitation Contribution : 7.5572 %
|
||
|
||
||T1||/||T2|| : 3.4975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.935170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.177573 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066470 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.078599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.192294
|
||
|
||
Printed all double excitations greater than 0.054981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6752 %
|
||
|
||
Double Excitation Contribution : 66.3248 %
|
||
|
||
||T1||/||T2|| : 0.7126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.222853 |
|
||
| 7 1 | 1 1 | 1 | | 0.511332 |
|
||
| 7 1 | 1 2 | 4 | | -0.124013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.216883 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.597433 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.461592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.116061
|
||
|
||
Printed all double excitations greater than 0.162880
|
||
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= 0.548129
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235558 6.409866
|
||
2 0.549690 14.957836
|
||
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= 0.549690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235543 6.409454
|
||
2 0.549666 14.957172
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.639359553526901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3563 %
|
||
|
||
Double Excitation Contribution : 6.6437 %
|
||
|
||
||T1||/||T2|| : 3.7486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.961198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076105 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093906 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.157408 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193242
|
||
|
||
Printed all double excitations greater than 0.051551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6365 %
|
||
|
||
Double Excitation Contribution : 7.3635 %
|
||
|
||
||T1||/||T2|| : 3.5469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.936343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.173576 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064464 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.078285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.192496
|
||
|
||
Printed all double excitations greater than 0.054271
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.235543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238284 6.484037
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238264 6.483505
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.950761095674821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4530 %
|
||
|
||
Double Excitation Contribution : 6.5470 %
|
||
|
||
||T1||/||T2|| : 3.7781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.961662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074949 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093159 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156364 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193342
|
||
|
||
Printed all double excitations greater than 0.051174
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.689802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1883880635 5.1262999754
|
||
2 0.4981636283 13.5557218901
|
||
3 0.6031549885 16.4126821302
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.000637446695450
|
||
@@ 7 2 -108.690861881818819
|
||
@@ 7 3 -108.585870521656133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2367 % / 1.1197 %
|
||
|
||
||T1||/||T2|| : 8.5279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.987103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024630 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026252 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.056756 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031250 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198639
|
||
|
||
|
||
Printed all double excitations greater than 0.023293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 1.2185 %
|
||
|
||
||T1||/||T2|| : 8.6203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.965910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.059829 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.025485 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.043639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.7201 %
|
||
|
||
Double Excitation Contribution (+/-): 14.6433 % / 71.6365 %
|
||
|
||
||T1||/||T2|| : 0.3988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.090808 |
|
||
| 7 1 | 1 1 | 1 | | 0.340796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.371338 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.547498 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.606982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.074081
|
||
|
||
|
||
Printed all double excitations greater than 0.185774
|
||
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= 0.603155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189386 5.153466
|
||
2 0.499458 13.590949
|
||
3 0.606947 16.515877
|
||
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= 0.606947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189350 5.152482
|
||
2 0.499409 13.589611
|
||
3 0.606795 16.511733
|
||
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= 0.606795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189352 5.152523
|
||
2 0.499411 13.589665
|
||
3 0.606801 16.511899
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.582224384628418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2354 % / 1.1172 %
|
||
|
||
||T1||/||T2|| : 8.5401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.987084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024525 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026204 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.056681 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031459 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198643
|
||
|
||
|
||
Printed all double excitations greater than 0.023260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1089 % / 1.1948 %
|
||
|
||
||T1||/||T2|| : 8.7007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.965866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.058594 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.025246 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.043166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198692
|
||
|
||
|
||
Printed all double excitations greater than 0.022836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3072 %
|
||
|
||
Double Excitation Contribution (+/-): 14.3337 % / 71.3592 %
|
||
|
||
||T1||/||T2|| : 0.4086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.091008 |
|
||
| 7 1 | 1 1 | 1 | | 0.350518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.367361 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.543576 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.608860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.075650
|
||
|
||
|
||
Printed all double excitations greater than 0.185141
|
||
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= 0.499411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190443 5.182211
|
||
2 0.500844 13.628671
|
||
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= 0.500844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190431 5.181884
|
||
2 0.500828 13.628231
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.688197221003747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2340 % / 1.1139 %
|
||
|
||
||T1||/||T2|| : 8.5549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.987067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024395 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026180 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.056559 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031663 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1086 % / 1.1695 %
|
||
|
||
||T1||/||T2|| : 8.7887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.965824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.057302 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.024988 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.042548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022611
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192978 5.251204
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192963 5.250791
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.996062498617462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6667 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2302 % / 1.1031 %
|
||
|
||
||T1||/||T2|| : 8.6023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.987038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024079 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026029 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.056138 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032029 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198662
|
||
|
||
|
||
Printed all double excitations greater than 0.023094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.938646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2047479572 5.5714753294
|
||
2 0.2234268184 6.0797529994
|
||
3 0.8127627864 22.1164004511
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.984277552964244
|
||
@@ 8 2 -108.965598691716323
|
||
@@ 8 3 -108.376262723798533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0204 %
|
||
|
||
Double Excitation Contribution : 1.9796 %
|
||
|
||
||T1||/||T2|| : 7.0367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.697430 |
|
||
| 7 2 | 1 1 | 3 | | 0.697430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010913 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010913 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006625 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006625 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.007749 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007642 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.007749 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007642 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014808 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006851 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014808 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006851 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012351 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006203 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022333 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.010209 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021789 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.014730 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014532 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016623 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015947 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016623 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012351 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006203 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009327 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021789 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.014730 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022333 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009327 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.010209 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014532 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015947 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008050 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013440 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022381 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005663 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010588 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022381 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008618 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005872 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.005967 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005706 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006455 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010588 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008267 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005933 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006799 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007078 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012919 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012919 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024168 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024168 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006799 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008156 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007078 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007169 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008050 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013440 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005663 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010588 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010588 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022381 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005706 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022381 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008618 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005872 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.005967 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006455 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008267 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005933 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006799 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007078 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012919 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012919 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024168 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006799 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007078 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024168 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008156 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007169 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.013001 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005895 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020643 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006203 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014532 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007343 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013329 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008803 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007075 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007444 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012351 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007000 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.011913 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007544 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008639 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019967 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.007392 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006176 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006653 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006915 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012351 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006203 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014532 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007544 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.007392 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007000 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008639 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.011913 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.013001 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005895 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007343 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013329 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007075 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007444 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006176 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006915 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020643 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019967 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006653 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.198011
|
||
|
||
Printed all double excitations greater than 0.005628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3362 %
|
||
|
||
Double Excitation Contribution : 3.6638 %
|
||
|
||
||T1||/||T2|| : 5.1278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.691886 |
|
||
| 7 2 | 1 1 | 3 | | 0.691886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.062775 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.065895 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.062775 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.065895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196302
|
||
|
||
Printed all double excitations greater than 0.038282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0767 %
|
||
|
||
Double Excitation Contribution : 99.9233 %
|
||
|
||
||T1||/||T2|| : 0.0277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.017649 |
|
||
| 6 3 | 2 1 | 7 | | 0.008244 |
|
||
| 7 2 | 1 1 | 3 | | 0.017649 |
|
||
| 7 2 | 2 1 | 4 | | -0.008244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684072 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.005539
|
||
|
||
Printed all double excitations greater than 0.199923
|
||
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= 0.812763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209398 5.698011
|
||
2 0.227961 6.203136
|
||
3 0.819974 22.312632
|
||
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= 0.819974
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209163 5.691601
|
||
2 0.227729 6.196834
|
||
3 0.819587 22.302103
|
||
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= 0.819587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209175 5.691937
|
||
2 0.227742 6.197163
|
||
3 0.819608 22.302674
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.369417307823099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9873 %
|
||
|
||
Double Excitation Contribution : 2.0127 %
|
||
|
||
||T1||/||T2|| : 6.9774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.697232 |
|
||
| 7 2 | 1 1 | 3 | | 0.697232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010989 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010989 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006633 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006633 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.007910 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007731 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.007910 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007731 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014857 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006885 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014857 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006885 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012352 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006205 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023343 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.010737 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022630 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.015199 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014529 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016663 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015959 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016663 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012352 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006205 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009360 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022630 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.015199 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023343 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009360 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.010737 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014529 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015959 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008057 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013451 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022389 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005763 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010607 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022389 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008612 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005832 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.005958 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005714 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006465 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010607 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008274 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006029 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006805 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007061 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012971 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012971 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024177 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024177 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006805 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008170 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007061 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007187 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008057 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013451 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005763 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010607 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010607 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022389 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005714 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022389 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008612 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005832 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.005958 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006465 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008274 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006029 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006805 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007061 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012971 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012971 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024177 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006805 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007061 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024177 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008170 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007187 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.012525 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005781 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020649 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006205 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014529 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007336 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013311 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008798 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007089 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007437 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012352 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007922 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.012389 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008635 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008646 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019945 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.007927 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006162 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006638 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006923 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012352 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006205 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014529 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008635 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.007927 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007922 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008646 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.012389 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.012525 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005781 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007336 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013311 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007089 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007437 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006162 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006923 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020649 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019945 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006638 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.197977
|
||
|
||
Printed all double excitations greater than 0.005675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3297 %
|
||
|
||
Double Excitation Contribution : 3.6703 %
|
||
|
||
||T1||/||T2|| : 5.1230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.691785 |
|
||
| 7 2 | 1 1 | 3 | | 0.691785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.061811 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.065455 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.061811 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.065455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196295
|
||
|
||
Printed all double excitations greater than 0.038316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0766 %
|
||
|
||
Double Excitation Contribution : 99.9234 %
|
||
|
||
||T1||/||T2|| : 0.0277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.017539 |
|
||
| 6 3 | 2 1 | 7 | | 0.008432 |
|
||
| 7 2 | 1 1 | 3 | | 0.017539 |
|
||
| 7 2 | 2 1 | 4 | | -0.008432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684065 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.005534
|
||
|
||
Printed all double excitations greater than 0.199923
|
||
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= 0.227742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222369 6.050980
|
||
2 0.240924 6.555879
|
||
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= 0.240924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222170 6.045546
|
||
2 0.240720 6.550336
|
||
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= 0.240720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222173 6.045628
|
||
2 0.240723 6.550419
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.948302016521495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8928 %
|
||
|
||
Double Excitation Contribution : 2.1072 %
|
||
|
||
||T1||/||T2|| : 6.8158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.696645 |
|
||
| 7 2 | 1 1 | 3 | | 0.696645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011257 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011257 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006669 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006669 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.008390 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007996 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.008390 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007996 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015020 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.007003 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015020 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.007003 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012334 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006205 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.026010 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012125 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.024833 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.016426 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014496 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016726 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015944 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016726 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012334 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006205 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009487 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.024833 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.016426 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.026010 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009487 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012125 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014496 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015944 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008064 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013476 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022389 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006044 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010658 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022389 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008547 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.005919 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006492 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010658 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008285 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006320 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006822 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007007 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013102 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013102 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024170 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024170 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006822 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008208 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007007 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007229 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008064 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013476 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006044 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010658 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010658 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022389 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022389 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008547 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.005919 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006492 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008285 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006320 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006822 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007007 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013102 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013102 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024170 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006822 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007007 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024170 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008208 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007229 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011018 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020583 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006205 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014496 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007323 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013236 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008769 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007145 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007413 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012334 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.010497 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.013672 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011674 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008660 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019801 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009370 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006121 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006592 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006947 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012334 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006205 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014496 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011674 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009370 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.010497 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008660 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.013672 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011018 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007323 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013236 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007145 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007413 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006121 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006947 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020583 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019801 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006592 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.197882
|
||
|
||
Printed all double excitations greater than 0.005807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3233 %
|
||
|
||
Double Excitation Contribution : 3.6767 %
|
||
|
||
||T1||/||T2|| : 5.1184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.691513 |
|
||
| 7 2 | 1 1 | 3 | | 0.691513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.058684 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.063830 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.058684 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.063830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196289
|
||
|
||
Printed all double excitations greater than 0.038350
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222451 6.053189
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222447 6.053079
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.966578940854063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8907 %
|
||
|
||
Double Excitation Contribution : 2.1093 %
|
||
|
||
||T1||/||T2|| : 6.8124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.696634 |
|
||
| 7 2 | 1 1 | 3 | | 0.696634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011265 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011265 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006672 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006672 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.008403 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008008 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.008403 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008008 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015027 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.007010 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015027 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.007010 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012334 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006206 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.026055 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012159 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.024872 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.016457 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014496 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016725 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015943 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016725 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012334 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006206 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009493 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.024872 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.016457 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.026055 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009493 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012159 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014496 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015943 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008065 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013477 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022390 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006044 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010660 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022390 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008546 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.005918 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006494 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010660 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008287 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006324 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006823 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007008 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013103 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013103 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024172 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024172 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006823 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008209 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007008 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007231 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008065 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013477 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006044 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010660 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010660 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022390 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022390 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008546 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.005918 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006494 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008287 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006324 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006823 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007008 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013103 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013103 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024172 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006823 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007008 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024172 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008209 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007231 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010998 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020576 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006206 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014496 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007323 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013234 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008769 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007147 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007414 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012334 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.010543 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.013700 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011726 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008662 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019794 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009402 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006120 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006592 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006948 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012334 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006206 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014496 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011726 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009402 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.010543 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008662 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.013700 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010998 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007323 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013234 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007147 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007414 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006120 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006948 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020576 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019794 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006592 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.197879
|
||
|
||
Printed all double excitations greater than 0.005809
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.750777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1697068471 4.6179582187
|
||
2 0.1992802999 5.4226928057
|
||
3 0.6587290417 17.9249290430
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.019318663087617
|
||
@@ 8 2 -108.989745210270812
|
||
@@ 8 3 -108.530296468490903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0855 % / 0.4628 %
|
||
|
||
||T1||/||T2|| : 13.4680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.701215 |
|
||
| 7 2 | 1 1 | 3 | | 0.701215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.017135 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.017135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199451
|
||
|
||
|
||
Printed all double excitations greater than 0.014809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1058 % / 0.9531 %
|
||
|
||
||T1||/||T2|| : 9.6661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700390 |
|
||
| 7 2 | 1 1 | 3 | | -0.700390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.031876 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.033183 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.031876 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.033183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3747 % / 98.5475 %
|
||
|
||
||T1||/||T2|| : 0.1044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.041193 |
|
||
| 8 1 | 1 2 | 2 | | -0.094144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692736 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.020763
|
||
|
||
|
||
Printed all double excitations greater than 0.198919
|
||
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= 0.658729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171515 4.667163
|
||
2 0.201356 5.479188
|
||
3 0.662058 18.015508
|
||
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= 0.662058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171456 4.665543
|
||
2 0.201291 5.477401
|
||
3 0.661939 18.012286
|
||
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= 0.661939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171458 4.665601
|
||
2 0.201293 5.477464
|
||
3 0.661943 18.012397
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.527082064330699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0850 % / 0.4641 %
|
||
|
||
||T1||/||T2|| : 13.4574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.701171 |
|
||
| 7 2 | 1 1 | 3 | | 0.701171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.017086 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.017086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1054 % / 0.9478 %
|
||
|
||
||T1||/||T2|| : 9.6928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700371 |
|
||
| 7 2 | 1 1 | 3 | | -0.700371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.031492 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.032994 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.031492 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.032994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198944
|
||
|
||
|
||
Printed all double excitations greater than 0.020525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3732 % / 98.5400 %
|
||
|
||
||T1||/||T2|| : 0.1048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.041455 |
|
||
| 8 1 | 1 2 | 2 | | -0.094512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692664 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.020850
|
||
|
||
|
||
Printed all double excitations greater than 0.198910
|
||
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= 0.201293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177848 4.839502
|
||
2 0.208757 5.680570
|
||
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= 0.208757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177772 4.837410
|
||
2 0.208671 5.678216
|
||
|
||
Converged root to diff. 0.000086 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.980354892294272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0833 % / 0.4679 %
|
||
|
||
||T1||/||T2|| : 13.4327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.701007 |
|
||
| 7 2 | 1 1 | 3 | | 0.701007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016883 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1034 % / 0.9265 %
|
||
|
||
||T1||/||T2|| : 9.8029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700302 |
|
||
| 7 2 | 1 1 | 3 | | -0.700302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.030039 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.032271 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.030039 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.032271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198967
|
||
|
||
|
||
Printed all double excitations greater than 0.020297
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178093 4.846164
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178090 4.846076
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.010935480212126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0832 % / 0.4680 %
|
||
|
||
||T1||/||T2|| : 13.4322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.701001 |
|
||
| 7 2 | 1 1 | 3 | | 0.701001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016877 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014848
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.7830412909
|
||
Total MP2 energy: -109.1990425172
|
||
Total CC2 energy: -109.2169067440
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7759050 | 21.11345 | 170291.473 | 89.88 |
|
||
| ^1Ag | 2 | 0.9586207 | 26.08540 | 210392.918 | 66.53 |
|
||
| ^1Ag | 3 | 0.9810410 | 26.69548 | 215313.604 | 74.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7206495 | 19.60987 | 158164.280 | 96.97 |
|
||
| ^3Ag | 2 | 0.9352343 | 25.44902 | 205260.211 | 96.05 |
|
||
| ^3Ag | 3 | 0.9789983 | 26.63990 | 214865.288 | 89.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4845592 | 13.18553 | 106348.455 | 86.66 |
|
||
| ^1B3u | 2 | 0.9893032 | 26.92031 | 217126.960 | 86.67 |
|
||
| ^1B3u | 3 | 1.0430835 | 28.38375 | 228930.362 | 94.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3956281 | 10.76559 | 86830.330 | 97.27 |
|
||
| ^3B3u | 2 | 0.9651979 | 26.26437 | 211836.443 | 94.47 |
|
||
| ^3B3u | 3 | 1.0113692 | 27.52076 | 221969.883 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4845593 | 13.18553 | 106348.483 | 86.66 |
|
||
| ^1B2u | 2 | 0.9893032 | 26.92031 | 217126.962 | 86.67 |
|
||
| ^1B2u | 3 | 1.0430839 | 28.38376 | 228930.450 | 94.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3956282 | 10.76559 | 86830.344 | 97.27 |
|
||
| ^3B2u | 2 | 0.9651981 | 26.26438 | 211836.486 | 94.47 |
|
||
| ^3B2u | 3 | 1.0113701 | 27.52078 | 221970.077 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9810411 | 26.69549 | 215313.636 | 61.34 |
|
||
| ^1B1g | 2 | 0.9887440 | 26.90509 | 217004.231 | 62.74 |
|
||
| ^1B1g | 3 | 1.1336202 | 30.84738 | 248800.882 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9789982 | 26.63990 | 214865.270 | 89.52 |
|
||
| ^3B1g | 2 | 0.9877464 | 26.87795 | 216785.283 | 86.57 |
|
||
| ^3B1g | 3 | 1.1336201 | 30.84737 | 248800.859 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2913073 | 7.92687 | 63934.553 | 97.75 |
|
||
| ^1B1u | 2 | 0.4401590 | 11.97733 | 96603.727 | 97.21 |
|
||
| ^1B1u | 3 | 0.6749701 | 18.36687 | 148138.807 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1745049 | 4.74852 | 38299.405 | 99.51 |
|
||
| ^3B1u | 2 | 0.2217103 | 6.03304 | 48659.789 | 99.49 |
|
||
| ^3B1u | 3 | 0.5209458 | 14.17566 | 114334.397 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2559843 | 6.96569 | 56182.070 | 94.70 |
|
||
| ^1B2g | 2 | 0.6075935 | 16.53346 | 133351.358 | 97.80 |
|
||
| ^1B2g | 3 | 0.8422804 | 22.91962 | 184859.188 | 84.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2147231 | 5.84291 | 47126.273 | 98.60 |
|
||
| ^3B2g | 2 | 0.5526797 | 15.03918 | 121299.164 | 99.43 |
|
||
| ^3B2g | 3 | 0.8148843 | 22.17413 | 178846.429 | 97.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2559843 | 6.96569 | 56182.070 | 94.70 |
|
||
| ^1B3g | 2 | 0.6075935 | 16.53346 | 133351.358 | 97.80 |
|
||
| ^1B3g | 3 | 0.8422804 | 22.91962 | 184859.188 | 84.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2147231 | 5.84291 | 47126.273 | 98.60 |
|
||
| ^3B3g | 2 | 0.5526797 | 15.03918 | 121299.164 | 99.43 |
|
||
| ^3B3g | 3 | 0.8148843 | 22.17413 | 178846.429 | 97.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2646669 | 7.20195 | 58087.668 | 98.23 |
|
||
| ^1Au | 2 | 0.2913069 | 7.92687 | 63934.482 | 97.75 |
|
||
| ^1Au | 3 | 1.1487896 | 31.26016 | 252130.171 | 91.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2217041 | 6.03288 | 48658.429 | 99.49 |
|
||
| ^3Au | 2 | 0.2600091 | 7.07521 | 57065.400 | 99.30 |
|
||
| ^3Au | 3 | 1.1397913 | 31.01530 | 250155.277 | 97.91 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4410016958
|
||
2 ^1Ag -108.2582860643
|
||
3 ^1Ag -108.2358657728
|
||
1 ^3Ag -108.4962572540
|
||
2 ^3Ag -108.2816723982
|
||
3 ^3Ag -108.2379084503
|
||
1 ^1B3u -108.7323475247
|
||
2 ^1B3u -108.2276035135
|
||
3 ^1B3u -108.1738232533
|
||
1 ^3B3u -108.8212786477
|
||
2 ^3B3u -108.2517088801
|
||
3 ^3B3u -108.2055375330
|
||
1 ^1B2u -108.7323473985
|
||
2 ^1B2u -108.2276035041
|
||
3 ^1B2u -108.1738228553
|
||
1 ^3B2u -108.8212785826
|
||
2 ^3B2u -108.2517086855
|
||
3 ^3B2u -108.2055366480
|
||
1 ^1B1g -108.2358656248
|
||
2 ^1B1g -108.2281627087
|
||
3 ^1B1g -108.0832865030
|
||
1 ^3B1g -108.2379085295
|
||
2 ^3B1g -108.2291603098
|
||
3 ^3B1g -108.0832866066
|
||
1 ^1B1u -108.9255994856
|
||
2 ^1B1u -108.7767477719
|
||
3 ^1B1u -108.5419366673
|
||
1 ^3B1u -109.0424018139
|
||
2 ^3B1u -108.9951964304
|
||
3 ^3B1u -108.6959608955
|
||
1 ^1B2g -108.9609223946
|
||
2 ^1B2g -108.6093132455
|
||
3 ^1B2g -108.3746262991
|
||
1 ^3B2g -109.0021836451
|
||
2 ^3B2g -108.6642270797
|
||
3 ^3B2g -108.4020224463
|
||
1 ^1B3g -108.9609223946
|
||
2 ^1B3g -108.6093132455
|
||
3 ^1B3g -108.3746262991
|
||
1 ^3B3g -109.0021836451
|
||
2 ^3B3g -108.6642270797
|
||
3 ^3B3g -108.4020224463
|
||
1 ^1Au -108.9522398519
|
||
2 ^1Au -108.9255998051
|
||
3 ^1Au -108.0681171482
|
||
1 ^3Au -108.9952026278
|
||
2 ^3Au -108.9568976463
|
||
3 ^3Au -108.0771154252
|
||
|
||
|
||
Total SCF energy: -108.7830412909
|
||
Total RSTAR energy: -109.2169067440
|
||
Total CCSD energy: -109.1630824493
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4128360 | 11.23384 | 90607.038 | 0.56 |
|
||
| ^1Ag | 2 | 0.4797815 | 13.05552 | 105299.862 | 0.00 |
|
||
| ^1Ag | 3 | 0.5582282 | 15.19016 | 122516.925 | 0.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4117251 | 11.20361 | 90363.210 | 0.13 |
|
||
| ^3Ag | 2 | 0.6094346 | 16.58356 | 133755.437 | 6.58 |
|
||
| ^3Ag | 3 | 0.6137835 | 16.70190 | 134709.914 | 6.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4349774 | 11.83634 | 95466.506 | 54.53 |
|
||
| ^1B3u | 2 | 0.5698868 | 15.50741 | 125075.694 | 34.86 |
|
||
| ^1B3u | 3 | 0.6081857 | 16.54958 | 133481.336 | 9.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3830644 | 10.42371 | 84072.926 | 95.78 |
|
||
| ^3B3u | 2 | 0.4663025 | 12.68874 | 102341.570 | 1.59 |
|
||
| ^3B3u | 3 | 0.5283419 | 14.37691 | 115957.644 | 13.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4349774 | 11.83634 | 95466.506 | 54.53 |
|
||
| ^1B2u | 2 | 0.5698868 | 15.50741 | 125075.694 | 34.86 |
|
||
| ^1B2u | 3 | 0.6081857 | 16.54958 | 133481.336 | 9.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3830645 | 10.42371 | 84072.929 | 95.78 |
|
||
| ^3B2u | 2 | 0.4663025 | 12.68874 | 102341.567 | 1.59 |
|
||
| ^3B2u | 3 | 0.5283419 | 14.37692 | 115957.651 | 13.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4797813 | 13.05551 | 105299.827 | 0.00 |
|
||
| ^1B1g | 2 | 0.5582282 | 15.19016 | 122516.933 | 0.06 |
|
||
| ^1B1g | 3 | 0.5716391 | 15.55509 | 125460.279 | 2.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4117251 | 11.20361 | 90363.211 | 0.13 |
|
||
| ^3B1g | 2 | 0.4711885 | 12.82169 | 103413.924 | 0.45 |
|
||
| ^3B1g | 3 | 0.5787220 | 15.74783 | 127014.785 | 2.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2550809 | 6.94110 | 55983.780 | 96.22 |
|
||
| ^1B1u | 2 | 0.4303488 | 11.71039 | 94450.647 | 96.50 |
|
||
| ^1B1u | 3 | 0.7002564 | 19.05495 | 153688.508 | 92.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1214994 | 3.30617 | 26666.045 | 99.50 |
|
||
| ^3B1u | 2 | 0.1834560 | 4.99209 | 40263.943 | 99.44 |
|
||
| ^3B1u | 3 | 0.5025911 | 13.67620 | 110305.986 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2441173 | 6.64277 | 53577.546 | 94.29 |
|
||
| ^1B2g | 2 | 0.5674300 | 15.44056 | 124536.495 | 95.12 |
|
||
| ^1B2g | 3 | 0.7055867 | 19.19999 | 154858.383 | 46.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1972861 | 5.36843 | 43299.299 | 98.80 |
|
||
| ^3B2g | 2 | 0.5133069 | 13.96779 | 112657.839 | 99.03 |
|
||
| ^3B2g | 3 | 0.6898024 | 18.77048 | 151394.117 | 42.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2441173 | 6.64277 | 53577.546 | 94.29 |
|
||
| ^1B3g | 2 | 0.5674300 | 15.44056 | 124536.495 | 95.12 |
|
||
| ^1B3g | 3 | 0.7055867 | 19.19999 | 154858.383 | 46.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1972861 | 5.36843 | 43299.299 | 98.80 |
|
||
| ^3B3g | 2 | 0.5133069 | 13.96779 | 112657.839 | 99.03 |
|
||
| ^3B3g | 3 | 0.6898024 | 18.77048 | 151394.117 | 42.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2346074 | 6.38399 | 51490.365 | 97.61 |
|
||
| ^1Au | 2 | 0.2550811 | 6.94111 | 55983.831 | 96.22 |
|
||
| ^1Au | 3 | 0.9386455 | 25.54184 | 206008.884 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1834559 | 4.99209 | 40263.926 | 99.44 |
|
||
| ^3Au | 2 | 0.2198472 | 5.98235 | 48250.883 | 99.04 |
|
||
| ^3Au | 3 | 0.7507773 | 20.42969 | 164776.577 | 1.43 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7502464032
|
||
2 ^1Ag -108.6833009718
|
||
3 ^1Ag -108.6048542594
|
||
1 ^3Ag -108.7513573640
|
||
2 ^3Ag -108.5536478312
|
||
3 ^3Ag -108.5492989128
|
||
1 ^1B3u -108.7281050396
|
||
2 ^1B3u -108.5931956512
|
||
3 ^1B3u -108.5548967259
|
||
1 ^3B3u -108.7800180070
|
||
2 ^3B3u -108.6967799440
|
||
3 ^3B3u -108.6347405421
|
||
1 ^1B2u -108.7281050395
|
||
2 ^1B2u -108.5931956516
|
||
3 ^1B2u -108.5548967260
|
||
1 ^3B2u -108.7800179937
|
||
2 ^3B2u -108.6967799534
|
||
3 ^3B2u -108.6347405129
|
||
1 ^1B1g -108.6833011303
|
||
2 ^1B1g -108.6048542236
|
||
3 ^1B1g -108.5914433516
|
||
1 ^3B1g -108.7513573607
|
||
2 ^3B1g -108.6918939380
|
||
3 ^3B1g -108.5843604992
|
||
1 ^1B1u -108.9080015747
|
||
2 ^1B1u -108.7327336339
|
||
3 ^1B1u -108.4628260758
|
||
1 ^3B1u -109.0415830080
|
||
2 ^3B1u -108.9796264255
|
||
3 ^3B1u -108.6604913928
|
||
1 ^1B2g -108.9189651850
|
||
2 ^1B2g -108.5956524214
|
||
3 ^1B2g -108.4574957308
|
||
1 ^3B2g -108.9657963267
|
||
2 ^3B2g -108.6497755627
|
||
3 ^3B2g -108.4732800917
|
||
1 ^1B3g -108.9189651850
|
||
2 ^1B3g -108.5956524214
|
||
3 ^1B3g -108.4574957308
|
||
1 ^3B3g -108.9657963267
|
||
2 ^3B3g -108.6497755627
|
||
3 ^3B3g -108.4732800917
|
||
1 ^1Au -108.9284750835
|
||
2 ^1Au -108.9080013436
|
||
3 ^1Au -108.2244369016
|
||
1 ^3Au -108.9796265023
|
||
2 ^3Au -108.9432352471
|
||
3 ^3Au -108.4123051147
|
||
|
||
|
||
Total SCF energy: -108.7830412909
|
||
Total RSTAR energy: -109.1630824493
|
||
Total CC3 energy: -109.1890255102
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3545821 | 9.64867 | 77821.771 | 0.42 |
|
||
| ^1Ag | 2 | 0.4286289 | 11.66359 | 94073.174 | 0.00 |
|
||
| ^1Ag | 3 | 0.4889546 | 13.30513 | 107313.125 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3569826 | 9.71399 | 78348.624 | 0.11 |
|
||
| ^3Ag | 2 | 0.5359781 | 14.58471 | 117633.587 | 2.69 |
|
||
| ^3Ag | 3 | 0.5366424 | 14.60278 | 117779.385 | 3.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3889902 | 10.58496 | 85373.478 | 29.01 |
|
||
| ^1B3u | 2 | 0.4723068 | 12.85212 | 103659.354 | 0.03 |
|
||
| ^1B3u | 3 | 0.5095287 | 13.86498 | 111828.631 | 24.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3697298 | 10.06086 | 81146.320 | 83.96 |
|
||
| ^3B3u | 2 | 0.3891416 | 10.58908 | 85406.703 | 12.12 |
|
||
| ^3B3u | 3 | 0.4471919 | 12.16871 | 98147.276 | 49.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3889902 | 10.58496 | 85373.478 | 29.01 |
|
||
| ^1B2u | 2 | 0.4723068 | 12.85212 | 103659.354 | 0.03 |
|
||
| ^1B2u | 3 | 0.5095287 | 13.86498 | 111828.630 | 24.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3697298 | 10.06086 | 81146.320 | 83.96 |
|
||
| ^3B2u | 2 | 0.3891416 | 10.58908 | 85406.702 | 12.12 |
|
||
| ^3B2u | 3 | 0.4471919 | 12.16871 | 98147.282 | 49.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4286284 | 11.66357 | 94073.060 | 0.00 |
|
||
| ^1B1g | 2 | 0.4889557 | 13.30516 | 107313.376 | 0.04 |
|
||
| ^1B1g | 3 | 0.5078063 | 13.81811 | 111450.592 | 0.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3569841 | 9.71403 | 78348.960 | 0.11 |
|
||
| ^3B1g | 2 | 0.4087647 | 11.12305 | 89713.488 | 0.33 |
|
||
| ^3B1g | 3 | 0.4909556 | 13.35958 | 107752.293 | 0.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2407227 | 6.55040 | 52832.535 | 96.32 |
|
||
| ^1B1u | 2 | 0.3754223 | 10.21576 | 82395.671 | 96.78 |
|
||
| ^1B1u | 3 | 0.6546593 | 17.81419 | 143681.118 | 90.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1231711 | 3.35166 | 27032.942 | 99.48 |
|
||
| ^3B1u | 2 | 0.1780928 | 4.84615 | 39086.858 | 99.45 |
|
||
| ^3B1u | 3 | 0.4960593 | 13.49846 | 108872.432 | 98.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2382644 | 6.48350 | 52292.994 | 93.45 |
|
||
| ^1B2g | 2 | 0.5496660 | 14.95717 | 120637.732 | 92.64 |
|
||
| ^1B2g | 3 | 0.6418003 | 17.46427 | 140858.878 | 33.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1929630 | 5.25079 | 42350.485 | 98.67 |
|
||
| ^3B2g | 2 | 0.5008283 | 13.62823 | 109919.103 | 98.72 |
|
||
| ^3B2g | 3 | 0.6068011 | 16.51190 | 133177.452 | 14.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2382644 | 6.48350 | 52292.994 | 93.45 |
|
||
| ^1B3g | 2 | 0.5496660 | 14.95717 | 120637.732 | 92.64 |
|
||
| ^1B3g | 3 | 0.6418003 | 17.46427 | 140858.878 | 33.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1929630 | 5.25079 | 42350.485 | 98.67 |
|
||
| ^3B3g | 2 | 0.5008283 | 13.62823 | 109919.103 | 98.72 |
|
||
| ^3B3g | 3 | 0.6068011 | 16.51190 | 133177.452 | 14.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2224466 | 6.05308 | 48821.378 | 97.89 |
|
||
| ^1Au | 2 | 0.2407235 | 6.55042 | 52832.700 | 96.32 |
|
||
| ^1Au | 3 | 0.8196082 | 22.30267 | 179883.206 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1780900 | 4.84608 | 39086.243 | 99.45 |
|
||
| ^3Au | 2 | 0.2086706 | 5.67822 | 45797.907 | 98.97 |
|
||
| ^3Au | 3 | 0.6619434 | 18.01240 | 145279.792 | 1.09 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8344434297
|
||
2 ^1Ag -108.7603965860
|
||
3 ^1Ag -108.7000709328
|
||
1 ^3Ag -108.8320429102
|
||
2 ^3Ag -108.6530474470
|
||
3 ^3Ag -108.6523831412
|
||
1 ^1B3u -108.8000353186
|
||
2 ^1B3u -108.7167187353
|
||
3 ^1B3u -108.6794967722
|
||
1 ^3B3u -108.8192956671
|
||
2 ^3B3u -108.7998839369
|
||
3 ^3B3u -108.7418336144
|
||
1 ^1B2u -108.8000353186
|
||
2 ^1B2u -108.7167187353
|
||
3 ^1B2u -108.6794967775
|
||
1 ^3B2u -108.8192956669
|
||
2 ^3B2u -108.7998839372
|
||
3 ^3B2u -108.7418335841
|
||
1 ^1B1g -108.7603971081
|
||
2 ^1B1g -108.7000697880
|
||
3 ^1B1g -108.6812192435
|
||
1 ^3B1g -108.8320413783
|
||
2 ^3B1g -108.7802607778
|
||
3 ^3B1g -108.6980699327
|
||
1 ^1B1u -108.9483027659
|
||
2 ^1B1u -108.8136032083
|
||
3 ^1B1u -108.5343661625
|
||
1 ^3B1u -109.0658543629
|
||
2 ^3B1u -109.0109326786
|
||
3 ^3B1u -108.6929662072
|
||
1 ^1B2g -108.9507610957
|
||
2 ^1B2g -108.6393595535
|
||
3 ^1B2g -108.5472252334
|
||
1 ^3B2g -108.9960624986
|
||
2 ^3B2g -108.6881972210
|
||
3 ^3B2g -108.5822243846
|
||
1 ^1B3g -108.9507610957
|
||
2 ^1B3g -108.6393595535
|
||
3 ^1B3g -108.5472252334
|
||
1 ^3B3g -108.9960624986
|
||
2 ^3B3g -108.6881972210
|
||
3 ^3B3g -108.5822243846
|
||
1 ^1Au -108.9665789409
|
||
2 ^1Au -108.9483020165
|
||
3 ^1Au -108.3694173078
|
||
1 ^3Au -109.0109354802
|
||
2 ^3Au -108.9803548923
|
||
3 ^3Au -108.5270820643
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1414.052 277.784
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:15:51 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 23 minutes 34 seconds
|
||
Total wall time used in DALTON: 4 minutes 38 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:15:51 2019
|
||
Host name : nazare014.cluster
|