16371 lines
690 KiB
Plaintext
16371 lines
690 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 10:09:29 2019
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Host name : nazare077.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/F2/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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||
.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.400
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.20000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.270025 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.270025
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 15.321873 0.000000 1.000000 0.000000
|
||
IC 15.321873 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 32984.15 MHz ( 1.100233 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 33.750000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.33 seconds
|
||
Total CPU time used in HERMIT: 0.35 seconds
|
||
Total wall time used in HERMIT: 0.09 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.387861 -1.867184 -0.781618
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.820906
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.820906
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.388667 -1.420117 -0.524952
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.639094
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.639094
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:09:29 2019
|
||
Host name : nazare077.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 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 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 -198.571735425 2.38D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000014
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.745037307 5.27D-01 -1.73D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997388
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.754165381 1.15D-01 -9.13D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000297
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.755010529 3.77D-02 -8.45D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999158
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.755077306 6.70D-03 -6.68D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999484
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.755079590 7.22D-04 -2.28D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999434
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.755079625 8.51D-05 -3.43D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999437
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.755079625 6.60D-06 -5.62D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999437
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.755079625 4.41D-07 -3.30D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.755079625068 4.41D-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 : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.41477279 -1.85326472 -0.80659065 0.68426966 0.91558614
|
||
2.03237469 2.63681963 3.22731358 3.96442097 6.55290860
|
||
6.98231654 8.70139436 8.88812243 10.07478513 13.41493860
|
||
22.08305980
|
||
|
||
2 B3u -0.84614104 0.81510797 1.89636817 3.75516598 6.72380667
|
||
7.28553718 8.78529993 8.87730858
|
||
|
||
3 B2u -0.84614104 0.81510797 1.89636817 3.75516598 6.72380667
|
||
7.28553718 8.78529993 8.87730858
|
||
|
||
4 B1g 2.03237469 6.98231654 8.70139436
|
||
|
||
5 B1u -26.41442418 -1.45372056 0.22558505 0.78785752 1.26241631
|
||
2.37723522 3.19284142 3.47691412 5.83036455 7.61121916
|
||
8.85479485 8.90271489 9.45693474 12.36485327 14.53611234
|
||
22.38162025
|
||
|
||
6 B2g -0.63158470 0.94628771 2.97595862 4.10106103 7.36672986
|
||
8.19437924 9.04679340 9.69067072
|
||
|
||
7 B3g -0.63158470 0.94628771 2.97595862 4.10106103 7.36672986
|
||
8.19437924 9.04679340 9.69067072
|
||
|
||
8 Au 2.37723522 7.61121916 8.90271489
|
||
|
||
E(LUMO) : 0.22558505 au (symmetry 5)
|
||
- E(HOMO) : -0.63158470 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.85716975 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.148 0.030
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.755079625068
|
||
@ Nuclear repulsion: 33.750000000000
|
||
@ Electronic energy: -232.505079625068
|
||
|
||
@ Final gradient norm: 0.000000440932
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:09:29 2019
|
||
Host name : nazare077.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 F :s 0.7038 -0.0021 0.0019 -0.0369 -0.0117 0.0000 0.0099
|
||
2 F :s -0.0113 0.6521 0.1943 0.2003 -0.0466 0.0000 0.1566
|
||
3 F :s 0.0038 0.0005 -0.0090 0.5234 -0.1042 -0.0000 0.1750
|
||
4 F :s 0.0011 -0.0556 0.1243 -2.0499 0.1346 -0.0000 -0.5058
|
||
5 F :pz -0.0024 -0.1292 0.6345 0.0896 0.0520 0.0000 -0.0519
|
||
6 F :pz 0.0012 -0.0110 0.0263 0.0971 1.0173 0.0000 -0.6506
|
||
7 F :pz 0.0007 0.0280 -0.0308 -0.1667 -1.0451 -0.0000 0.4638
|
||
8 F :dxx 0.0009 -0.0010 0.0014 0.0519 -0.0048 0.0052 0.0225
|
||
9 F :dyy 0.0009 -0.0010 0.0014 0.0519 -0.0048 -0.0052 0.0225
|
||
10 F :dzz 0.0008 0.0030 -0.0056 0.0533 -0.0143 -0.0000 -0.0027
|
||
11 F :dxx 0.0015 -0.0008 -0.0029 0.3681 -0.0631 -0.3413 0.3289
|
||
12 F :dyy 0.0015 -0.0008 -0.0029 0.3681 -0.0631 0.3413 0.3289
|
||
13 F :dzz 0.0015 0.0121 -0.0267 0.3794 -0.1085 -0.0000 -0.2829
|
||
14 F :fxxz 0.0001 0.0012 -0.0024 -0.0090 -0.0657 0.0085 0.0506
|
||
15 F :fyyz 0.0001 0.0012 -0.0024 -0.0090 -0.0657 -0.0085 0.0506
|
||
16 F :fzzz 0.0000 -0.0014 0.0010 -0.0059 -0.0703 0.0000 0.0398
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.6733 -0.0011 0.3044 -0.0000 0.0000 -0.0217
|
||
2 F :s 3.0846 0.0647 0.9182 -0.0000 0.0000 -0.0425
|
||
3 F :s -0.9905 -0.0276 -0.3651 0.0000 -0.0000 -0.0063
|
||
4 F :s 0.6539 -0.0698 -0.2117 0.0000 -0.0000 0.0262
|
||
5 F :pz 0.0436 -2.5462 0.0807 0.0000 -0.0000 -0.1865
|
||
6 F :pz -0.1549 4.0404 1.0421 0.0000 0.0000 3.0537
|
||
7 F :pz -0.0417 0.1231 -0.2232 0.0000 -0.0000 -0.4326
|
||
8 F :dxx -0.1405 0.0014 -0.1118 -0.0211 0.4064 0.1385
|
||
9 F :dyy -0.1405 0.0014 -0.1118 0.0211 -0.4064 0.1385
|
||
10 F :dzz -0.1408 -0.0014 0.0315 0.0000 -0.0000 -0.2511
|
||
11 F :dxx -0.8127 -0.0608 -0.0618 -0.0150 -0.1905 -0.1040
|
||
12 F :dyy -0.8127 -0.0608 -0.0618 0.0150 0.1905 -0.1040
|
||
13 F :dzz -0.7274 0.0565 -0.1590 -0.0000 -0.0000 0.1400
|
||
14 F :fxxz 0.0225 -0.2685 0.0521 -0.3461 -0.0261 -0.5376
|
||
15 F :fyyz 0.0225 -0.2685 0.0521 0.3461 0.0261 -0.5376
|
||
16 F :fzzz 0.0014 -0.3074 -0.3296 -0.0000 0.0000 -0.4423
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6719 -0.2317 0.2347 -2.4225 0.2097 0.0000 0.0136
|
||
2 F :px 0.0074 -0.8863 -0.1791 3.9796 -0.5220 0.0000 -1.9588
|
||
3 F :px -0.0251 0.8794 -0.0151 0.2394 0.0220 -0.0000 0.2257
|
||
4 F :dxz -0.0044 -0.0004 0.0032 0.0029 -0.0207 0.0000 0.6663
|
||
5 F :dxz -0.0194 0.0309 0.6113 0.1057 0.0864 -0.0000 -0.3169
|
||
6 F :fxxx -0.0012 0.0628 0.0135 -0.2904 -0.0600 -0.1440 0.3217
|
||
7 F :fxyy -0.0012 0.0628 0.0135 -0.2904 -0.0600 0.4321 0.3217
|
||
8 F :fxzz 0.0033 0.0607 0.0063 -0.2771 0.4729 -0.0000 0.3166
|
||
|
||
Orbital 8
|
||
1 F :px 0.0848
|
||
2 F :px 2.5359
|
||
3 F :px -0.3551
|
||
4 F :dxz 0.4730
|
||
5 F :dxz -0.1838
|
||
6 F :fxxx -0.4368
|
||
7 F :fxyy -0.4368
|
||
8 F :fxzz -0.4415
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6719 -0.2317 0.2347 -2.4225 0.2097 0.0000 0.0136
|
||
2 F :py 0.0074 -0.8863 -0.1791 3.9796 -0.5220 0.0000 -1.9588
|
||
3 F :py -0.0251 0.8794 -0.0151 0.2394 0.0220 -0.0000 0.2257
|
||
4 F :dyz -0.0044 -0.0004 0.0032 0.0029 -0.0207 0.0000 0.6663
|
||
5 F :dyz -0.0194 0.0309 0.6113 0.1057 0.0864 -0.0000 -0.3169
|
||
6 F :fxxy -0.0012 0.0628 0.0135 -0.2904 -0.0600 0.4321 0.3217
|
||
7 F :fyyy -0.0012 0.0628 0.0135 -0.2904 -0.0600 -0.1440 0.3217
|
||
8 F :fyzz 0.0033 0.0607 0.0063 -0.2771 0.4729 -0.0000 0.3166
|
||
|
||
Orbital 8
|
||
1 F :py 0.0848
|
||
2 F :py 2.5359
|
||
3 F :py -0.3551
|
||
4 F :dyz 0.4730
|
||
5 F :dyz -0.1838
|
||
6 F :fxxy -0.4368
|
||
7 F :fyyy -0.4368
|
||
8 F :fyzz -0.4415
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0104 0.0422 0.8129
|
||
2 F :dxy 0.6826 0.0301 -0.3811
|
||
3 F :fxyz -0.0170 0.6921 -0.0522
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7036 0.0006 0.0052 0.0627 -0.1241 0.0000 -0.2528
|
||
2 F :s -0.0124 0.7204 -0.2737 0.0831 -0.6658 0.0000 -0.9596
|
||
3 F :s 0.0043 0.0035 -0.0085 -0.2374 -0.7185 -0.0000 -0.0142
|
||
4 F :s -0.0004 0.0314 -0.5095 0.1697 6.0701 -0.0000 2.9717
|
||
5 F :pz -0.0029 0.1297 0.7112 -0.4025 0.0807 0.0000 -1.0319
|
||
6 F :pz 0.0027 -0.0144 -0.0640 -0.5096 0.3607 0.0000 1.1463
|
||
7 F :pz 0.0017 -0.0253 0.5339 1.2745 -2.4085 0.0000 -1.3096
|
||
8 F :dxx 0.0010 0.0014 -0.0043 -0.0311 -0.0475 0.0007 0.0253
|
||
9 F :dyy 0.0010 0.0014 -0.0043 -0.0311 -0.0475 -0.0007 0.0253
|
||
10 F :dzz 0.0009 -0.0013 0.0033 -0.0193 -0.0641 0.0000 0.0059
|
||
11 F :dxx 0.0019 0.0031 -0.0027 -0.1319 -0.5669 -0.3698 -0.3009
|
||
12 F :dyy 0.0019 0.0031 -0.0027 -0.1319 -0.5669 0.3698 -0.3009
|
||
13 F :dzz 0.0012 -0.0017 0.0004 -0.2335 -0.5593 -0.0000 0.5790
|
||
14 F :fxxz -0.0001 0.0003 0.0058 0.0315 -0.0232 -0.0043 -0.0832
|
||
15 F :fyyz -0.0001 0.0003 0.0058 0.0315 -0.0232 0.0043 -0.0832
|
||
16 F :fzzz 0.0000 0.0009 0.0068 0.0367 -0.0185 -0.0000 -0.0909
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.5497 -0.1171 -0.0000 -0.0006 0.0000
|
||
2 F :s -2.5845 -0.6028 0.0000 -0.0915 0.0000
|
||
3 F :s 1.1658 0.1941 -0.0000 0.1886 -0.0000
|
||
4 F :s -3.3210 0.0595 0.0000 -1.5735 -0.0000
|
||
5 F :pz -0.3579 2.4505 -0.0000 0.2863 -0.0000
|
||
6 F :pz 0.4483 -4.5587 0.0000 -1.0678 0.0000
|
||
7 F :pz 1.0798 -0.6702 -0.0000 0.6816 0.0000
|
||
8 F :dxx 0.1464 0.0075 0.0595 -0.2035 0.4090
|
||
9 F :dyy 0.1464 0.0075 -0.0595 -0.2035 -0.4090
|
||
10 F :dzz 0.1286 0.0330 -0.0000 0.4662 0.0000
|
||
11 F :dxx 1.0487 0.0882 -0.0076 0.3179 -0.2246
|
||
12 F :dyy 1.0487 0.0882 0.0076 0.3179 0.2246
|
||
13 F :dzz 0.8299 0.8342 -0.0000 -0.0556 -0.0000
|
||
14 F :fxxz -0.0303 0.1744 -0.3562 0.2209 0.0622
|
||
15 F :fyyz -0.0303 0.1744 0.3562 0.2209 -0.0622
|
||
16 F :fzzz -0.0431 0.3197 0.0000 0.0614 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7532 -0.1842 -0.3256 -2.5180 -0.0000 -0.2501 -0.1301
|
||
2 F :px -0.0044 -0.9074 0.5637 4.2179 -0.0000 -0.2864 3.4010
|
||
3 F :px 0.0264 1.3374 -0.3737 0.0648 -0.0000 0.1182 -0.5669
|
||
4 F :dxz 0.0003 0.0088 0.0036 0.0032 -0.0000 -0.4250 -0.3176
|
||
5 F :dxz 0.0020 -0.0022 0.9051 -0.1681 0.0000 0.1076 0.1683
|
||
6 F :fxxx 0.0004 0.0624 -0.0437 -0.2905 -0.1446 -0.0053 -0.5386
|
||
7 F :fxyy 0.0004 0.0624 -0.0437 -0.2905 0.4339 -0.0053 -0.5386
|
||
8 F :fxzz 0.0011 0.0627 -0.0231 -0.3217 0.0000 0.4700 -0.5205
|
||
|
||
Orbital 8
|
||
1 F :px 0.3323
|
||
2 F :px -1.7296
|
||
3 F :px -0.0388
|
||
4 F :dxz -0.6752
|
||
5 F :dxz 0.6965
|
||
6 F :fxxx 0.3065
|
||
7 F :fxyy 0.3065
|
||
8 F :fxzz -0.1048
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7532 -0.1842 -0.3256 -2.5180 -0.0000 -0.2501 -0.1301
|
||
2 F :py -0.0044 -0.9074 0.5637 4.2179 -0.0000 -0.2864 3.4010
|
||
3 F :py 0.0264 1.3374 -0.3737 0.0648 -0.0000 0.1182 -0.5669
|
||
4 F :dyz 0.0003 0.0088 0.0036 0.0032 -0.0000 -0.4250 -0.3176
|
||
5 F :dyz 0.0020 -0.0022 0.9051 -0.1681 0.0000 0.1076 0.1683
|
||
6 F :fxxy 0.0004 0.0624 -0.0437 -0.2905 0.4339 -0.0053 -0.5386
|
||
7 F :fyyy 0.0004 0.0624 -0.0437 -0.2905 -0.1446 -0.0053 -0.5386
|
||
8 F :fyzz 0.0011 0.0627 -0.0231 -0.3217 0.0000 0.4700 -0.5205
|
||
|
||
Orbital 8
|
||
1 F :py 0.3323
|
||
2 F :py -1.7296
|
||
3 F :py -0.0388
|
||
4 F :dyz -0.6752
|
||
5 F :dyz 0.6965
|
||
6 F :fxxy 0.3065
|
||
7 F :fyyy 0.3065
|
||
8 F :fyzz -0.1048
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0015 -0.1189 -0.8179
|
||
2 F :dxy 0.7396 0.0153 0.4492
|
||
3 F :fxyz 0.0086 0.7123 -0.1244
|
||
|
||
Total CPU time used in SIRIUS : 0.19 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:09:29 2019
|
||
Host name : nazare077.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.2969321602602122
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2969082434895256
|
||
Iter. 2: Coupled cluster CC2 energy : -199.3017809719240745
|
||
Iter. 3: Coupled cluster CC2 energy : -199.3023872267433489
|
||
Iter. 4: Coupled cluster CC2 energy : -199.3023324462779442
|
||
Iter. 5: Coupled cluster CC2 energy : -199.3023276580331071
|
||
Iter. 6: Coupled cluster CC2 energy : -199.3023337727591695
|
||
Iter. 7: Coupled cluster CC2 energy : -199.3023333844938065
|
||
Iter. 8: Coupled cluster CC2 energy : -199.3023333660522098
|
||
Iter. 9: Coupled cluster CC2 energy : -199.3023333655558815
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.302333365556
|
||
Final 2-norm of the CC vector function: 5.54218462D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7550796251
|
||
|
||
Total MP2 energy: -199.2969321603
|
||
|
||
Total CC2 energy: -199.3023333656
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0543495463 28.6903105966
|
||
2 1.1031589491 30.0184820089
|
||
3 1.1224624113 30.5437559341
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.247983819231791
|
||
@@ 1 2 -198.199174416445572
|
||
@@ 1 3 -198.179870954293108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0421 %
|
||
|
||
Double Excitation Contribution : 5.9579 %
|
||
|
||
||T1||/||T2|| : 3.9730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.387177 |
|
||
| 5 5 | 1 2 | 68 | | 0.859015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.083534 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.107074 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.076748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.193951
|
||
|
||
Printed all double excitations greater than 0.048817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0185 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 | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 40 | | -0.205090 |
|
||
| 3 3 | 1 1 | 47 | | 0.205090 |
|
||
| 6 6 | 1 1 | 82 | | -0.664534 |
|
||
| 7 7 | 1 1 | 89 | | 0.664534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037059 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037059 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.060237 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.060237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.196867
|
||
|
||
Printed all double excitations greater than 0.035262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2234 %
|
||
|
||
Double Excitation Contribution : 3.7766 %
|
||
|
||
||T1||/||T2|| : 5.0477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.877653 |
|
||
| 5 5 | 1 2 | 68 | | 0.357582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.066085 |
|
||
| 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.064024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.196187
|
||
|
||
Printed all double excitations greater than 0.038867
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9647111881 26.2511267910
|
||
2 1.0187071565 27.7204318334
|
||
3 1.0673674712 29.0445463529
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.337622177457035
|
||
@@ 1 2 -198.283626209039483
|
||
@@ 1 3 -198.234965894325569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2403 % / 0.8181 %
|
||
|
||
||T1||/||T2|| : 9.6687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.878830 |
|
||
| 6 6 | 1 1 | 82 | | -0.245634 |
|
||
| 7 7 | 1 1 | 89 | | -0.245634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.033225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
|
||
Printed all single excitations greater than 0.198939
|
||
|
||
|
||
Printed all double excitations greater than 0.020576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3288 % / 0.4513 %
|
||
|
||
||T1||/||T2|| : 11.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.470976 |
|
||
| 2 2 | 1 1 | 40 | | -0.326741 |
|
||
| 3 3 | 1 1 | 47 | | -0.326741 |
|
||
| 5 5 | 1 2 | 68 | | 0.332649 |
|
||
| 6 6 | 1 1 | 82 | | -0.453178 |
|
||
| 7 7 | 1 1 | 89 | | -0.453178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.006507 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.007556 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.007479 |
|
||
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.004880 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.007556 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.007479 |
|
||
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.004880 |
|
||
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005352 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.016825 |
|
||
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.005744 |
|
||
| 5 1 5 1 | 1 4 2 3 | 68 30 | (+) 2308 | -0.004162 |
|
||
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.004004 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.010330 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004350 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.006447 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.004660 |
|
||
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.004004 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.010330 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004350 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.006447 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.004660 |
|
||
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.007586 |
|
||
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.003622 |
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.004380 |
|
||
| 6 2 6 2 | 1 2 1 1 | 82 41 | (+) 3362 | 0.003699 |
|
||
| 6 2 6 2 | 1 3 1 1 | 82 42 | (-) 3363 | -0.003642 |
|
||
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.010820 |
|
||
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.003622 |
|
||
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.010820 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.004380 |
|
||
| 7 3 7 3 | 1 2 1 1 | 89 48 | (+) 3964 | 0.003699 |
|
||
| 7 3 7 3 | 1 3 1 1 | 89 49 | (-) 3965 | -0.003642 |
|
||
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.004119 |
|
||
| 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004603 |
|
||
| 6 5 6 5 | 1 3 1 2 | 82 70 | (+) 3391 | 0.003961 |
|
||
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.004119 |
|
||
| 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004603 |
|
||
| 7 5 7 5 | 1 3 1 2 | 89 70 | (+) 3986 | 0.003961 |
|
||
| 6 6 6 6 | 3 1 1 1 | 84 82 | (-) 3568 | 0.003782 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.014239 |
|
||
| 7 7 7 7 | 3 1 1 1 | 91 89 | (-) 4184 | 0.003782 |
|
||
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004108 |
|
||
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.004738 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.008680 |
|
||
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.005413 |
|
||
| 6 1 5 2 | 1 1 2 1 | 45 22 | (+) 5572 | 0.005780 |
|
||
| 6 1 5 2 | 1 3 2 1 | 45 24 | (-) 5574 | -0.003617 |
|
||
| 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.004881 |
|
||
| 6 4 5 3 | 1 1 2 1 | 45 35 | (-) 5585 | 0.003617 |
|
||
| 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.004881 |
|
||
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.005598 |
|
||
| 5 6 6 5 | 4 1 1 2 | 55 45 | (-) 6090 | 0.003660 |
|
||
| 8 6 7 5 | 1 1 1 2 | 66 45 | (-) 6750 | -0.003660 |
|
||
| 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.004477 |
|
||
| 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.004477 |
|
||
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004108 |
|
||
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.004738 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.008680 |
|
||
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.005413 |
|
||
| 7 4 5 2 | 1 1 2 1 | 45 22 | (-) 7918 | 0.003617 |
|
||
| 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.004881 |
|
||
| 7 1 5 3 | 1 1 2 1 | 45 25 | (+) 7921 | 0.005780 |
|
||
| 7 1 5 3 | 1 3 2 1 | 45 27 | (-) 7923 | 0.003617 |
|
||
| 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.004881 |
|
||
| 8 7 6 5 | 1 1 1 2 | 52 45 | (-) 8277 | -0.003660 |
|
||
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.005598 |
|
||
| 5 7 7 5 | 4 1 1 2 | 58 45 | (-) 8604 | -0.003660 |
|
||
| 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.004477 |
|
||
| 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.004477 |
|
||
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.008555 |
|
||
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.008555 |
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.014483 |
|
||
| 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.006098 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.014847 |
|
||
| 5 5 1 1 | 3 1 3 3 | 31 29 | (-) 10692 | -0.003666 |
|
||
| 5 5 1 1 | 6 1 3 3 | 34 29 | (-) 10788 | -0.003778 |
|
||
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.008803 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.015896 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.012761 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006396 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007896 |
|
||
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.008803 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.015896 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.012761 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006396 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007896 |
|
||
| 1 5 5 1 | 1 1 2 2 | 70 15 | (-) 12628 | 0.003783 |
|
||
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.011439 |
|
||
| 1 5 5 1 | 4 1 2 3 | 73 29 | (-) 12855 | -0.004226 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.007233 |
|
||
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.008861 |
|
||
| 2 5 6 1 | 3 1 1 3 | 85 29 | (-) 13797 | -0.003790 |
|
||
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.005602 |
|
||
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.008861 |
|
||
| 3 5 7 1 | 3 1 1 3 | 92 29 | (-) 14413 | -0.003790 |
|
||
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.005602 |
|
||
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.007969 |
|
||
| 2 6 6 2 | 1 1 1 1 | 83 43 | (-) 13644 | 0.004673 |
|
||
| 2 6 6 2 | 3 1 1 1 | 85 43 | (-) 13811 | 0.003797 |
|
||
| 3 6 7 2 | 1 1 1 1 | 90 43 | (-) 14246 | 0.004108 |
|
||
| 2 7 6 3 | 1 1 1 1 | 83 50 | (-) 13651 | 0.004108 |
|
||
| 3 7 7 3 | 1 1 1 1 | 90 50 | (-) 14253 | 0.004673 |
|
||
| 3 7 7 3 | 3 1 1 1 | 92 50 | (-) 14434 | 0.003797 |
|
||
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.005493 |
|
||
| 2 1 6 5 | 2 1 1 2 | 84 70 | (+) 13754 | 0.003777 |
|
||
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.004832 |
|
||
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.005493 |
|
||
| 3 1 7 5 | 2 1 1 2 | 91 70 | (+) 14363 | 0.003777 |
|
||
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.004832 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.007059 |
|
||
| 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.003789 |
|
||
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.005031 |
|
||
| 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.003789 |
|
||
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.005031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199218
|
||
|
||
|
||
Printed all double excitations greater than 0.003533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2634 % / 0.5868 %
|
||
|
||
||T1||/||T2|| : 10.7991
|
||
|
||
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 | 40 | | -0.353614 |
|
||
| 3 3 | 1 1 | 47 | | 0.353614 |
|
||
| 6 6 | 1 1 | 82 | | -0.607639 |
|
||
| 7 7 | 1 1 | 89 | | 0.607639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.022306 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.021389 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.022694 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | 0.021389 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.022694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018441
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2680568828 7.2941988287
|
||
2 0.9174173652 24.9641964053
|
||
3 1.0302713205 28.0351087434
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.034276482728558
|
||
@@ 2 2 -198.384916000358970
|
||
@@ 2 3 -198.272062045028406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6270 %
|
||
|
||
Double Excitation Contribution : 3.3730 %
|
||
|
||
||T1||/||T2|| : 5.3523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.968221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.101631 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.045329 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.038019 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.040852 |
|
||
| 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.039423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196598
|
||
|
||
Printed all double excitations greater than 0.036732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2694 %
|
||
|
||
Double Excitation Contribution : 4.7306 %
|
||
|
||
||T1||/||T2|| : 4.4876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.956323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.046427 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.089905 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.047789 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.047769 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.048128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.195212
|
||
|
||
Printed all double excitations greater than 0.043500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0734 %
|
||
|
||
Double Excitation Contribution : 5.9266 %
|
||
|
||
||T1||/||T2|| : 3.9841
|
||
|
||
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 | 22 | | 0.963570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.049540 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.055687 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.062262 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.052822 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.139934 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.058622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.193983
|
||
|
||
Printed all double excitations greater than 0.048689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2142148773 5.8290833291
|
||
2 0.8949843353 24.3537626096
|
||
3 1.0040912067 27.3227116077
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.088118488277132
|
||
@@ 2 2 -198.407349030261400
|
||
@@ 2 3 -198.298242158841788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2654 % / 0.7423 %
|
||
|
||
||T1||/||T2|| : 9.9115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.977235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.043895 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.021462 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.025611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4987 % / 0.9875 %
|
||
|
||
||T1||/||T2|| : 8.1415
|
||
|
||
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 | 22 | | -0.252658 |
|
||
| 5 6 | 2 1 | 53 | | 0.941158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.043315 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9203 % / 1.4990 %
|
||
|
||
||T1||/||T2|| : 6.3509
|
||
|
||
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 | 22 | | 0.947730 |
|
||
| 5 6 | 2 1 | 53 | | 0.216548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.063647 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.032623 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.033250 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.071569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197566
|
||
|
||
|
||
Printed all double excitations greater than 0.031108
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2680568828 7.2941988287
|
||
2 0.9174173652 24.9641964053
|
||
3 1.0302713205 28.0351087434
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.034276482728558
|
||
@@ 3 2 -198.384916000358970
|
||
@@ 3 3 -198.272062045028406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6270 %
|
||
|
||
Double Excitation Contribution : 3.3730 %
|
||
|
||
||T1||/||T2|| : 5.3523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.968221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.038019 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.101631 |
|
||
| 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.039423 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.040852 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.045329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196598
|
||
|
||
Printed all double excitations greater than 0.036732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2694 %
|
||
|
||
Double Excitation Contribution : 4.7306 %
|
||
|
||
||T1||/||T2|| : 4.4876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.956323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.089905 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.047789 |
|
||
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.046427 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.048128 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.047769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.195212
|
||
|
||
Printed all double excitations greater than 0.043500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0734 %
|
||
|
||
Double Excitation Contribution : 5.9266 %
|
||
|
||
||T1||/||T2|| : 3.9841
|
||
|
||
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 | 25 | | 0.963570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.049540 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.055687 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.139934 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.058622 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.052822 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.062262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.193983
|
||
|
||
Printed all double excitations greater than 0.048689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2142148773 5.8290833291
|
||
2 0.8949843353 24.3537626096
|
||
3 1.0040912067 27.3227116077
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.088118488277132
|
||
@@ 3 2 -198.407349030261400
|
||
@@ 3 3 -198.298242158841788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2654 % / 0.7423 %
|
||
|
||
||T1||/||T2|| : 9.9115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.977235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.043895 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.025611 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.021462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4987 % / 0.9875 %
|
||
|
||
||T1||/||T2|| : 8.1415
|
||
|
||
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 | 25 | | -0.252658 |
|
||
| 5 7 | 2 1 | 56 | | 0.941158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.043315 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9203 % / 1.4990 %
|
||
|
||
||T1||/||T2|| : 6.3509
|
||
|
||
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 | 25 | | 0.947730 |
|
||
| 5 7 | 2 1 | 56 | | 0.216548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.063647 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.032623 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.033250 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.071569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197566
|
||
|
||
|
||
Printed all double excitations greater than 0.031108
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0990873951 29.9076893872
|
||
2 1.1031588964 30.0184805738
|
||
3 1.1544490678 31.4141571360
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.203245970499268
|
||
@@ 4 2 -198.199174469182680
|
||
@@ 4 3 -198.147884297708629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9872 %
|
||
|
||
Double Excitation Contribution : 3.0128 %
|
||
|
||
||T1||/||T2|| : 5.6738
|
||
|
||
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 | 17 | | 0.243901 |
|
||
| 3 2 | 1 1 | 10 | | -0.243897 |
|
||
| 6 7 | 1 1 | 37 | | 0.651534 |
|
||
| 7 6 | 1 1 | 30 | | -0.651518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.056650 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.056648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.196964
|
||
|
||
Printed all double excitations greater than 0.034715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5676 %
|
||
|
||
Double Excitation Contribution : 3.4324 %
|
||
|
||
||T1||/||T2|| : 5.3041
|
||
|
||
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 | 17 | | 0.204745 |
|
||
| 3 2 | 1 1 | 10 | | 0.204748 |
|
||
| 6 7 | 1 1 | 37 | | 0.663421 |
|
||
| 7 6 | 1 1 | 30 | | 0.663424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.060138 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.060137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196538
|
||
|
||
Printed all double excitations greater than 0.037054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5442 %
|
||
|
||
Double Excitation Contribution : 6.4558 %
|
||
|
||
||T1||/||T2|| : 3.8066
|
||
|
||
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 | 17 | | 0.658011 |
|
||
| 3 2 | 1 1 | 10 | | 0.658259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.055080 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.055110 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.104182 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.104223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.193437
|
||
|
||
Printed all double excitations greater than 0.050816
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0673669400 29.0445318969
|
||
2 1.0999748986 29.9318395876
|
||
3 1.1480792599 31.2408258447
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.234966425572026
|
||
@@ 4 2 -198.202358466938676
|
||
@@ 4 3 -198.154254105653280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2634 % / 0.5868 %
|
||
|
||
||T1||/||T2|| : 10.7990
|
||
|
||
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 | 17 | | 0.353621 |
|
||
| 3 2 | 1 1 | 10 | | 0.353620 |
|
||
| 6 7 | 1 1 | 37 | | 0.607635 |
|
||
| 7 6 | 1 1 | 30 | | 0.607635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.021391 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.022696 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.021391 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.022696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3632 % / 0.7893 %
|
||
|
||
||T1||/||T2|| : 9.2614
|
||
|
||
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 | 17 | | 0.245475 |
|
||
| 3 2 | 1 1 | 10 | | -0.245474 |
|
||
| 6 7 | 1 1 | 37 | | 0.658042 |
|
||
| 7 6 | 1 1 | 30 | | -0.658039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.027001 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.028652 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.027001 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.028652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198844
|
||
|
||
|
||
Printed all double excitations greater than 0.021470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0713 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1516 % / 1.7770 %
|
||
|
||
||T1||/||T2|| : 5.7572
|
||
|
||
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 | 17 | | 0.607077 |
|
||
| 3 2 | 1 1 | 10 | | 0.607052 |
|
||
| 6 7 | 1 1 | 37 | | -0.340687 |
|
||
| 7 6 | 1 1 | 30 | | -0.340681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.049307 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.049308 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.034653 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.034651 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.053468 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.053467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.197050
|
||
|
||
|
||
Printed all double excitations greater than 0.034227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6670722891 18.1519603538
|
||
2 0.9592388113 26.1022158428
|
||
3 1.0354204258 28.1752230265
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.635261076480475
|
||
@@ 5 2 -198.343094554276547
|
||
@@ 5 3 -198.266912939712284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9669 %
|
||
|
||
Double Excitation Contribution : 3.0331 %
|
||
|
||
||T1||/||T2|| : 5.6541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.214334 |
|
||
| 3 7 | 1 1 | 90 | | 0.214334 |
|
||
| 5 1 | 1 3 | 29 | | 0.920309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.085815 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.042283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.196944
|
||
|
||
Printed all double excitations greater than 0.034832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0388 %
|
||
|
||
Double Excitation Contribution : 3.9612 %
|
||
|
||
||T1||/||T2|| : 4.9239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.690939 |
|
||
| 3 7 | 1 1 | 90 | | -0.690939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.070836 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.070836 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.064284 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.064284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.195999
|
||
|
||
Printed all double excitations greater than 0.039805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8720 %
|
||
|
||
Double Excitation Contribution : 5.1280 %
|
||
|
||
||T1||/||T2|| : 4.3013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.606521 |
|
||
| 3 7 | 1 1 | 90 | | 0.606521 |
|
||
| 5 1 | 1 3 | 29 | | -0.251403 |
|
||
| 5 1 | 2 3 | 30 | | -0.324624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.082350 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.082350 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061378 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.050211 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.050211 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.194805
|
||
|
||
Printed all double excitations greater than 0.045290
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4237350528 11.5304173239
|
||
2 0.8988087358 24.4578298402
|
||
3 0.9352622237 25.4497797051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.878598312795646
|
||
@@ 5 2 -198.403524629790695
|
||
@@ 5 3 -198.367071141896218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1392 % / 0.3718 %
|
||
|
||
||T1||/||T2|| : 13.9531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.974071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199488
|
||
|
||
|
||
Printed all double excitations greater than 0.014297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4732 % / 0.6422 %
|
||
|
||
||T1||/||T2|| : 9.4154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.680971 |
|
||
| 3 7 | 1 1 | 90 | | 0.680971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.032880 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.032880 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.021413 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.028642 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.028642 |
|
||
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.021413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.198881
|
||
|
||
|
||
Printed all double excitations greater than 0.021123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6427 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4906 % / 0.8667 %
|
||
|
||
||T1||/||T2|| : 8.5252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.696471 |
|
||
| 3 7 | 1 1 | 90 | | 0.696471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.034215 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.034215 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.025663 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.025663 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.032209 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.032209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023300
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4612593772 12.5515061347
|
||
2 0.8293756162 22.5684585460
|
||
3 1.0425153934 28.3682869140
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.841073988309546
|
||
@@ 6 2 -198.472957749384221
|
||
@@ 6 3 -198.259817972179462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3128 %
|
||
|
||
Double Excitation Contribution : 4.6872 %
|
||
|
||
||T1||/||T2|| : 4.5094
|
||
|
||
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 | 22 | | 0.962254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.134661 |
|
||
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.047798 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.055287 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.048493 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.057310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195257
|
||
|
||
Printed all double excitations greater than 0.043300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6830 %
|
||
|
||
Double Excitation Contribution : 4.3170 %
|
||
|
||
||T1||/||T2|| : 4.7079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.970766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.099317 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.041705 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.046550 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.058687 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046149 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.046684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195635
|
||
|
||
Printed all double excitations greater than 0.041555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1462 %
|
||
|
||
Double Excitation Contribution : 3.8538 %
|
||
|
||
||T1||/||T2|| : 4.9949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.936872 |
|
||
| 5 2 | 2 1 | 23 | | -0.272773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.082217 |
|
||
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.042199 |
|
||
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.048681 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.042325 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196108
|
||
|
||
Printed all double excitations greater than 0.039262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4182189766 11.3803172560
|
||
2 0.8094611818 22.0265592222
|
||
3 1.0321791522 28.0870234839
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.884114388963383
|
||
@@ 6 2 -198.492872183711114
|
||
@@ 6 3 -198.270154213361110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2760 % / 0.9400 %
|
||
|
||
||T1||/||T2|| : 9.0131
|
||
|
||
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 | 22 | | 0.976912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.054981 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.025814 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.023664 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.028125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5528 % / 0.9568 %
|
||
|
||
||T1||/||T2|| : 8.0774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.981626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.048340 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.046096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198485
|
||
|
||
|
||
Printed all double excitations greater than 0.024573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4174 % / 0.8690 %
|
||
|
||
||T1||/||T2|| : 8.7601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.922255 |
|
||
| 5 2 | 2 1 | 23 | | -0.356795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.037875 |
|
||
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.040878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022684
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4612593772 12.5515061347
|
||
2 0.8293756162 22.5684585460
|
||
3 1.0425153934 28.3682869140
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.841073988309546
|
||
@@ 7 2 -198.472957749384221
|
||
@@ 7 3 -198.259817972179462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3128 %
|
||
|
||
Double Excitation Contribution : 4.6872 %
|
||
|
||
||T1||/||T2|| : 4.5094
|
||
|
||
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 | 25 | | 0.962254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.134661 |
|
||
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.047798 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.055287 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.048493 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.057310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195257
|
||
|
||
Printed all double excitations greater than 0.043300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6830 %
|
||
|
||
Double Excitation Contribution : 4.3170 %
|
||
|
||
||T1||/||T2|| : 4.7079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.970766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.099317 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.041705 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.046550 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.058687 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.046684 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195635
|
||
|
||
Printed all double excitations greater than 0.041555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1462 %
|
||
|
||
Double Excitation Contribution : 3.8538 %
|
||
|
||
||T1||/||T2|| : 4.9949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.936872 |
|
||
| 5 3 | 2 1 | 26 | | -0.272773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.082217 |
|
||
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.042199 |
|
||
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.048681 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.042325 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196108
|
||
|
||
Printed all double excitations greater than 0.039262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4182189766 11.3803172560
|
||
2 0.8094611818 22.0265592222
|
||
3 1.0321791522 28.0870234839
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.884114388963383
|
||
@@ 7 2 -198.492872183711114
|
||
@@ 7 3 -198.270154213361110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2760 % / 0.9400 %
|
||
|
||
||T1||/||T2|| : 9.0131
|
||
|
||
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 | 25 | | 0.976912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.054981 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.025814 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.023664 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.028125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5528 % / 0.9568 %
|
||
|
||
||T1||/||T2|| : 8.0774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.981626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.048340 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.046096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198485
|
||
|
||
|
||
Printed all double excitations greater than 0.024573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4174 % / 0.8690 %
|
||
|
||
||T1||/||T2|| : 8.7601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.922255 |
|
||
| 5 3 | 2 1 | 26 | | -0.356795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.037875 |
|
||
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.040878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022684
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9585420633 26.0832563646
|
||
2 0.9592380780 26.1021958902
|
||
3 1.2966568262 35.2838270866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.343791302303799
|
||
@@ 8 2 -198.343095287520526
|
||
@@ 8 3 -198.005676539341948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2052 %
|
||
|
||
Double Excitation Contribution : 3.7948 %
|
||
|
||
||T1||/||T2|| : 5.0351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.691141 |
|
||
| 3 6 | 1 1 | 30 | | -0.691008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.070501 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.070516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196168
|
||
|
||
Printed all double excitations greater than 0.038961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0387 %
|
||
|
||
Double Excitation Contribution : 3.9613 %
|
||
|
||
||T1||/||T2|| : 4.9238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.690737 |
|
||
| 3 6 | 1 1 | 30 | | 0.691143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.070861 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.070821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195999
|
||
|
||
Printed all double excitations greater than 0.039806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1990 %
|
||
|
||
Double Excitation Contribution : 5.8010 %
|
||
|
||
||T1||/||T2|| : 4.0297
|
||
|
||
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 | 17 | | 0.685311 |
|
||
| 7 2 | 1 1 | 10 | | 0.685657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.097525 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.097473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194112
|
||
|
||
Printed all double excitations greater than 0.048171
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9352629464 25.4497993714
|
||
2 0.9591516402 26.0998437958
|
||
3 1.2829527503 34.9109202109
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.367070419172563
|
||
@@ 8 2 -198.343181725404236
|
||
@@ 8 3 -198.019380615282500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4906 % / 0.8667 %
|
||
|
||
||T1||/||T2|| : 8.5252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.696473 |
|
||
| 3 6 | 1 1 | 30 | | 0.696470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.034214 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.034214 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032207 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5463 % / 0.9774 %
|
||
|
||
||T1||/||T2|| : 8.0391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.699215 |
|
||
| 3 6 | 1 1 | 30 | | 0.699227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.035693 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.035694 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.033610 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.033611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198470
|
||
|
||
|
||
Printed all double excitations greater than 0.024688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9197 % / 1.5008 %
|
||
|
||
||T1||/||T2|| : 6.3494
|
||
|
||
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 | 17 | | 0.695487 |
|
||
| 7 2 | 1 1 | 10 | | 0.695478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.045893 |
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.050078 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.045893 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.050079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.197565
|
||
|
||
|
||
Printed all double excitations greater than 0.031115
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3023333655558815
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2925368754532371
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2999518401724686
|
||
Iter. 3: Coupled cluster CCSD energy : -199.3011994597813441
|
||
Iter. 4: Coupled cluster CCSD energy : -199.3012894465645672
|
||
Iter. 5: Coupled cluster CCSD energy : -199.3013069020933585
|
||
Iter. 6: Coupled cluster CCSD energy : -199.3012954783273756
|
||
Iter. 7: Coupled cluster CCSD energy : -199.3012922043180879
|
||
Iter. 8: Coupled cluster CCSD energy : -199.3012916891426016
|
||
Iter. 9: Coupled cluster CCSD energy : -199.3012915068042048
|
||
Iter. 10: Coupled cluster CCSD energy : -199.3012914879060702
|
||
Iter. 11: Coupled cluster CCSD energy : -199.3012914652521204
|
||
Iter. 12: Coupled cluster CCSD energy : -199.3012914626364136
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.301291462636
|
||
Final 2-norm of the CC vector function: 1.02822006D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7550796251
|
||
|
||
Total RSTAR energy: -199.3023333656
|
||
|
||
Total CCSD energy: -199.3012914626
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
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 0.7128370627 19.3972831926
|
||
2 0.7221366788 19.6503386195
|
||
3 1.0181083409 27.7041372305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.588454399922426
|
||
@@ 1 2 -198.579154783814005
|
||
@@ 1 3 -198.283183121775437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4605 %
|
||
|
||
Double Excitation Contribution : 99.5395 %
|
||
|
||
||T1||/||T2|| : 0.0680
|
||
|
||
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 | 40 | | -0.015277 |
|
||
| 3 3 | 1 1 | 47 | | 0.015277 |
|
||
| 6 6 | 1 1 | 82 | | 0.043948 |
|
||
| 7 7 | 1 1 | 89 | | -0.043948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.616216 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.616216 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.263935 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.263935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.013572
|
||
|
||
Printed all double excitations greater than 0.199539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9216 %
|
||
|
||
Double Excitation Contribution : 98.0784 %
|
||
|
||
||T1||/||T2|| : 0.1400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.118506 |
|
||
| 6 6 | 1 1 | 82 | | 0.043729 |
|
||
| 7 7 | 1 1 | 89 | | 0.043729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.605519 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.605519 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.273298 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.273298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.027724
|
||
|
||
Printed all double excitations greater than 0.198069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2559 %
|
||
|
||
Double Excitation Contribution : 14.7441 %
|
||
|
||
||T1||/||T2|| : 2.4047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.246694 |
|
||
| 5 5 | 1 2 | 68 | | 0.866406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.096019 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.251446 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.122368 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.104102 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.104102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.184668
|
||
|
||
Printed all double excitations greater than 0.076796
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
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 0.9543549307 25.9693186924
|
||
2 1.0132079752 27.5707914964
|
||
3 1.0649409361 28.9785169740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.346936531920647
|
||
@@ 1 2 -198.288083487486091
|
||
@@ 1 3 -198.236350526504623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2204 % / 1.2752 %
|
||
|
||
||T1||/||T2|| : 8.1156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.893162 |
|
||
| 6 6 | 1 1 | 82 | | -0.217323 |
|
||
| 7 7 | 1 1 | 89 | | -0.217323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.042541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.198499
|
||
|
||
|
||
Printed all double excitations greater than 0.024459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3087 % / 0.5855 %
|
||
|
||
||T1||/||T2|| : 10.5276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.457358 |
|
||
| 2 2 | 1 1 | 40 | | -0.355307 |
|
||
| 3 3 | 1 1 | 47 | | -0.355307 |
|
||
| 5 5 | 1 2 | 68 | | 0.295002 |
|
||
| 6 6 | 1 1 | 82 | | -0.451020 |
|
||
| 7 7 | 1 1 | 89 | | -0.451020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.004881 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.007301 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.007056 |
|
||
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.005576 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.007301 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.007056 |
|
||
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.005576 |
|
||
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005423 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.015097 |
|
||
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.007151 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.004440 |
|
||
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.003967 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.009505 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.006515 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.004826 |
|
||
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.003967 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.009505 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.006515 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.004826 |
|
||
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.009536 |
|
||
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.004441 |
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | 0.005455 |
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.003992 |
|
||
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.012019 |
|
||
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.004441 |
|
||
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.012019 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | 0.005455 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.003992 |
|
||
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.004831 |
|
||
| 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004071 |
|
||
| 6 5 6 5 | 1 3 1 2 | 82 70 | (+) 3391 | 0.003788 |
|
||
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.004831 |
|
||
| 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004071 |
|
||
| 7 5 7 5 | 1 3 1 2 | 89 70 | (+) 3986 | 0.003788 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.014573 |
|
||
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004245 |
|
||
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.006453 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.010672 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.011858 |
|
||
| 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | 0.004832 |
|
||
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.007243 |
|
||
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.007028 |
|
||
| 5 1 6 2 | 1 2 1 1 | 52 23 | (-) 5909 | -0.004470 |
|
||
| 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.005824 |
|
||
| 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.005824 |
|
||
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.008088 |
|
||
| 5 6 6 5 | 4 1 1 2 | 55 45 | (-) 6090 | 0.003823 |
|
||
| 8 6 7 5 | 1 1 1 2 | 66 45 | (-) 6750 | -0.003823 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | -0.006064 |
|
||
| 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.005369 |
|
||
| 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.005369 |
|
||
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004245 |
|
||
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.006453 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.010672 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.011858 |
|
||
| 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | 0.004832 |
|
||
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.007243 |
|
||
| 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.005824 |
|
||
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.007028 |
|
||
| 5 1 7 3 | 1 2 1 1 | 55 26 | (-) 8417 | -0.004470 |
|
||
| 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.005824 |
|
||
| 8 7 6 5 | 1 1 1 2 | 52 45 | (-) 8277 | -0.003823 |
|
||
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.008088 |
|
||
| 5 7 7 5 | 4 1 1 2 | 58 45 | (-) 8604 | -0.003823 |
|
||
| 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.005369 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | -0.006064 |
|
||
| 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.005369 |
|
||
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.006700 |
|
||
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.006700 |
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.018326 |
|
||
| 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.005911 |
|
||
| 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | -0.006041 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.017266 |
|
||
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.007670 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.013339 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.013727 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006228 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007028 |
|
||
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.007670 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.013339 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.013727 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006228 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007028 |
|
||
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.012398 |
|
||
| 1 5 5 1 | 4 1 2 3 | 73 29 | (-) 12855 | -0.003970 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.006889 |
|
||
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.009448 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.005968 |
|
||
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.005694 |
|
||
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.009448 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.005968 |
|
||
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.005694 |
|
||
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.005574 |
|
||
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004260 |
|
||
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.004771 |
|
||
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004260 |
|
||
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.004771 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.007366 |
|
||
| 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.005114 |
|
||
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | -0.008249 |
|
||
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.008060 |
|
||
| 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.005114 |
|
||
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | -0.008249 |
|
||
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.008060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.003782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1852 % / 0.6809 %
|
||
|
||
||T1||/||T2|| : 10.6988
|
||
|
||
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 | 40 | | -0.399577 |
|
||
| 3 3 | 1 1 | 47 | | 0.399577 |
|
||
| 6 6 | 1 1 | 82 | | -0.578301 |
|
||
| 7 7 | 1 1 | 89 | | 0.578301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.022838 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.020712 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.018613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2656657313 7.2291322858
|
||
2 0.9242435405 25.1499460846
|
||
3 1.0415468136 28.3419305187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.035625731336012
|
||
@@ 2 2 -198.377047922117015
|
||
@@ 2 3 -198.259744648994086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5347 %
|
||
|
||
Double Excitation Contribution : 4.4653 %
|
||
|
||
||T1||/||T2|| : 4.6255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.961974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.135721 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.048095 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.047945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195484
|
||
|
||
Printed all double excitations greater than 0.042263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9458 %
|
||
|
||
Double Excitation Contribution : 5.0542 %
|
||
|
||
||T1||/||T2|| : 4.3342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.943448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.058191 |
|
||
| 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.046527 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.077657 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.049117 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.055389 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.049486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.194880
|
||
|
||
Printed all double excitations greater than 0.044963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9918 %
|
||
|
||
Double Excitation Contribution : 7.0082 %
|
||
|
||
||T1||/||T2|| : 3.6427
|
||
|
||
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 | 22 | | 0.948675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.059134 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.164964 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.062447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.192865
|
||
|
||
Printed all double excitations greater than 0.052946
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.2110923956 5.7441162805
|
||
2 0.8982603927 24.4429086675
|
||
3 1.0155586860 27.6347575919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.090199067033893
|
||
@@ 2 2 -198.403031069895462
|
||
@@ 2 3 -198.285732776657369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2005 % / 0.9589 %
|
||
|
||
||T1||/||T2|| : 9.2328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.975404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.054046 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022781 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3369 % / 1.1077 %
|
||
|
||
||T1||/||T2|| : 8.2599
|
||
|
||
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 | 22 | | -0.314370 |
|
||
| 5 6 | 2 1 | 53 | | 0.920182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.033483 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.037374 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.026480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6860 % / 1.8171 %
|
||
|
||
||T1||/||T2|| : 6.2410
|
||
|
||
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 | 22 | | 0.922309 |
|
||
| 5 6 | 2 1 | 53 | | 0.280280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.056347 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.031682 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.086434 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.032637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.197481
|
||
|
||
|
||
Printed all double excitations greater than 0.031643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2656657313 7.2291322858
|
||
2 0.9242435405 25.1499460846
|
||
3 1.0415468136 28.3419305187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.035625731336012
|
||
@@ 3 2 -198.377047922117015
|
||
@@ 3 3 -198.259744648994058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5347 %
|
||
|
||
Double Excitation Contribution : 4.4653 %
|
||
|
||
||T1||/||T2|| : 4.6255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.961974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.047945 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.135721 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.048095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195484
|
||
|
||
Printed all double excitations greater than 0.042263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9458 %
|
||
|
||
Double Excitation Contribution : 5.0542 %
|
||
|
||
||T1||/||T2|| : 4.3342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.943448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.058191 |
|
||
| 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.046527 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.077657 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.049117 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.049486 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.055389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.194880
|
||
|
||
Printed all double excitations greater than 0.044963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9918 %
|
||
|
||
Double Excitation Contribution : 7.0082 %
|
||
|
||
||T1||/||T2|| : 3.6427
|
||
|
||
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 | 25 | | 0.948675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.059134 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.164964 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.062447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.192865
|
||
|
||
Printed all double excitations greater than 0.052946
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.2110923956 5.7441162805
|
||
2 0.8982603927 24.4429086675
|
||
3 1.0155586860 27.6347575919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.090199067033893
|
||
@@ 3 2 -198.403031069895462
|
||
@@ 3 3 -198.285732776657369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2005 % / 0.9589 %
|
||
|
||
||T1||/||T2|| : 9.2328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.975404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.054046 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030422 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3369 % / 1.1077 %
|
||
|
||
||T1||/||T2|| : 8.2599
|
||
|
||
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 | 25 | | -0.314370 |
|
||
| 5 7 | 2 1 | 56 | | 0.920182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.033483 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.037374 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.026480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6860 % / 1.8171 %
|
||
|
||
||T1||/||T2|| : 6.2410
|
||
|
||
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 | 25 | | 0.922309 |
|
||
| 5 7 | 2 1 | 56 | | 0.280280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.056347 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.031682 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.086434 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.032637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.197481
|
||
|
||
|
||
Printed all double excitations greater than 0.031643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
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 0.7128372945 19.3972895004
|
||
2 1.0992772360 29.9128552227
|
||
3 1.1034264087 30.0257599542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.588454168113998
|
||
@@ 4 2 -198.202014226614722
|
||
@@ 4 3 -198.197865053948334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2424 %
|
||
|
||
Double Excitation Contribution : 99.7576 %
|
||
|
||
||T1||/||T2|| : 0.0493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.011088 |
|
||
| 3 2 | 1 1 | 10 | | 0.011088 |
|
||
| 6 7 | 1 1 | 37 | | -0.031884 |
|
||
| 7 6 | 1 1 | 30 | | -0.031884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.894128 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.382946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.009847
|
||
|
||
Printed all double excitations greater than 0.199757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9841 %
|
||
|
||
Double Excitation Contribution : 3.0159 %
|
||
|
||
||T1||/||T2|| : 5.6708
|
||
|
||
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 | 17 | | 0.336266 |
|
||
| 3 2 | 1 1 | 10 | | -0.336266 |
|
||
| 6 7 | 1 1 | 37 | | 0.608928 |
|
||
| 7 6 | 1 1 | 30 | | -0.608928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047057 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196961
|
||
|
||
Printed all double excitations greater than 0.034733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1216 %
|
||
|
||
Double Excitation Contribution : 3.8784 %
|
||
|
||
||T1||/||T2|| : 4.9783
|
||
|
||
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 | 17 | | 0.325995 |
|
||
| 3 2 | 1 1 | 10 | | 0.325995 |
|
||
| 6 7 | 1 1 | 37 | | 0.611141 |
|
||
| 7 6 | 1 1 | 30 | | 0.611141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.066122 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047562 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.047562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196083
|
||
|
||
Printed all double excitations greater than 0.039387
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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 0.6934629207 18.8700859710
|
||
2 1.0649395764 28.9784799728
|
||
3 1.0982381127 29.8845792389
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.607828541920725
|
||
@@ 4 2 -198.236351886272161
|
||
@@ 4 3 -198.203053349930400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1458 % / 98.9419 %
|
||
|
||
||T1||/||T2|| : 0.0960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.063041 |
|
||
| 7 6 | 1 1 | 30 | | 0.063041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.909505 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.331876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.019103
|
||
|
||
|
||
Printed all double excitations greater than 0.199086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1854 % / 0.6807 %
|
||
|
||
||T1||/||T2|| : 10.6986
|
||
|
||
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 | 17 | | 0.399579 |
|
||
| 3 2 | 1 1 | 10 | | 0.399579 |
|
||
| 6 7 | 1 1 | 37 | | 0.578300 |
|
||
| 7 6 | 1 1 | 30 | | 0.578300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.020708 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.020708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.018613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1978 % / 1.0607 %
|
||
|
||
||T1||/||T2|| : 8.8580
|
||
|
||
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 | 17 | | 0.355441 |
|
||
| 3 2 | 1 1 | 10 | | -0.355441 |
|
||
| 6 7 | 1 1 | 37 | | 0.605217 |
|
||
| 7 6 | 1 1 | 30 | | -0.605217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.045906 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.022848 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.022848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198738
|
||
|
||
|
||
Printed all double excitations greater than 0.022436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
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 0.6641250574 18.0717621005
|
||
2 0.9649224246 26.2568748275
|
||
3 1.0488959583 28.5419109170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.637166405232250
|
||
@@ 5 2 -198.336369038077947
|
||
@@ 5 3 -198.252395504356883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8581 %
|
||
|
||
Double Excitation Contribution : 4.1419 %
|
||
|
||
||T1||/||T2|| : 4.8108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.212468 |
|
||
| 3 7 | 1 1 | 90 | | 0.212468 |
|
||
| 5 1 | 1 3 | 29 | | 0.913985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.111936 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.045668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.195814
|
||
|
||
Printed all double excitations greater than 0.040703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8490 %
|
||
|
||
Double Excitation Contribution : 4.1510 %
|
||
|
||
||T1||/||T2|| : 4.8052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.687938 |
|
||
| 3 7 | 1 1 | 90 | | -0.687938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.067598 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.067598 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061987 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.061987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195805
|
||
|
||
Printed all double excitations greater than 0.040748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4810 %
|
||
|
||
Double Excitation Contribution : 6.5190 %
|
||
|
||
||T1||/||T2|| : 3.7868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.592732 |
|
||
| 3 7 | 1 1 | 90 | | 0.592732 |
|
||
| 5 1 | 1 3 | 29 | | -0.240324 |
|
||
| 5 1 | 2 3 | 30 | | -0.353983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.073695 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.073695 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.066205 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.053914 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.053914 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.071617 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.071617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.193371
|
||
|
||
Printed all double excitations greater than 0.051065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
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 0.4123533967 11.2207067073
|
||
2 0.7922996733 21.5595708186
|
||
3 0.7949014687 21.6303692728
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.888938065956950
|
||
@@ 5 2 -198.508991789372146
|
||
@@ 5 3 -198.506389993975802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 0.4727 %
|
||
|
||
||T1||/||T2|| : 12.8923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.972621 |
|
||
| 5 1 | 2 3 | 30 | | -0.200464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004053 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009178 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011368 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.007731 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004826 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004236 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008202 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008202 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003659 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013412 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005186 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005116 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005116 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013918 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007300 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005767 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006714 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006714 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010887 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006022 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003535 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003535 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010108 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008066 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006819 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004177 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008986 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005146 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004077 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004685 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005966 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007465 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003228 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003836 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003749 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006129 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003749 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006129 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004077 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004685 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.003996 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005966 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007465 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003228 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003836 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003322 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005628 |
|
||
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | 0.003298 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006116 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.003640 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003791 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004880 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003371 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004323 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003692 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003791 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004880 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003371 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004323 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003692 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003373 |
|
||
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003274 |
|
||
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003248 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007131 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003645 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005202 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003764 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003694 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004717 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004529 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003541 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003433 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008470 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011018 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003645 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005202 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003764 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003694 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004717 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004529 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003541 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003433 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008470 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011018 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003256 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003256 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008037 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004283 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003980 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009355 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005245 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003402 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005254 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003921 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005839 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006555 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004432 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003256 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003256 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008037 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004283 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003980 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009355 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005245 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003402 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005254 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003921 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005839 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006555 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199401
|
||
|
||
|
||
Printed all double excitations greater than 0.003093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1501 % / 96.3663 %
|
||
|
||
||T1||/||T2|| : 0.1900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.128406 |
|
||
| 3 7 | 1 1 | 90 | | -0.128406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.677713 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.677713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.037329
|
||
|
||
|
||
Printed all double excitations greater than 0.196486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1499 % / 93.9350 %
|
||
|
||
||T1||/||T2|| : 0.2507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.164344 |
|
||
| 3 7 | 1 1 | 90 | | -0.164344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.668860 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.668860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.048642
|
||
|
||
|
||
Printed all double excitations greater than 0.193995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.4478851162 12.1875739784
|
||
2 0.8373179254 22.7845797743
|
||
3 1.0293490109 28.0100114220
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.853406346453113
|
||
@@ 6 2 -198.463973537222302
|
||
@@ 6 3 -198.271942451725920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3541 %
|
||
|
||
Double Excitation Contribution : 8.6459 %
|
||
|
||
||T1||/||T2|| : 3.2506
|
||
|
||
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 | 22 | | 0.940950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.223765 |
|
||
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.067793 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.065367 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.066259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.191159
|
||
|
||
Printed all double excitations greater than 0.058808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6147 %
|
||
|
||
Double Excitation Contribution : 4.3853 %
|
||
|
||
||T1||/||T2|| : 4.6694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.967614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.094651 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.043884 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.053144 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.047364 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.053245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195566
|
||
|
||
Printed all double excitations greater than 0.041882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.3836 %
|
||
|
||
Double Excitation Contribution : 42.6164 %
|
||
|
||
||T1||/||T2|| : 1.1604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.698703 |
|
||
| 5 2 | 2 1 | 23 | | -0.248307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.601814 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.131541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.151504
|
||
|
||
Printed all double excitations greater than 0.130563
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.4121360243 11.2147917035
|
||
2 0.8155946827 22.1934602700
|
||
3 0.9748912345 26.5281399440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.889155438353328
|
||
@@ 6 2 -198.485696779955475
|
||
@@ 6 3 -198.326400228168097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1832 % / 1.4969 %
|
||
|
||
||T1||/||T2|| : 7.6500
|
||
|
||
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 | 22 | | 0.973411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.084633 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.030541 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.031158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198313
|
||
|
||
|
||
Printed all double excitations greater than 0.025923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3877 % / 1.0062 %
|
||
|
||
||T1||/||T2|| : 8.4109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.977702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.047251 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.038746 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198601
|
||
|
||
|
||
Printed all double excitations greater than 0.023612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.8217 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9068 % / 58.2715 %
|
||
|
||
||T1||/||T2|| : 0.8135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.552568 |
|
||
| 5 2 | 1 1 | 22 | | 0.203048 |
|
||
| 5 2 | 2 1 | 23 | | -0.191139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.716534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
|
||
Printed all single excitations greater than 0.126209
|
||
|
||
|
||
Printed all double excitations greater than 0.155149
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.4478851162 12.1875739784
|
||
2 0.8373179254 22.7845797743
|
||
3 1.0293490109 28.0100114220
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.853406346453113
|
||
@@ 7 2 -198.463973537222302
|
||
@@ 7 3 -198.271942451725920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3541 %
|
||
|
||
Double Excitation Contribution : 8.6459 %
|
||
|
||
||T1||/||T2|| : 3.2506
|
||
|
||
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 | 25 | | 0.940950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.223765 |
|
||
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.067793 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.065367 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.066259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.191159
|
||
|
||
Printed all double excitations greater than 0.058808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6147 %
|
||
|
||
Double Excitation Contribution : 4.3853 %
|
||
|
||
||T1||/||T2|| : 4.6694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.967614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.094651 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.043884 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.053144 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.053245 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.047364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195566
|
||
|
||
Printed all double excitations greater than 0.041882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.3836 %
|
||
|
||
Double Excitation Contribution : 42.6164 %
|
||
|
||
||T1||/||T2|| : 1.1604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.698703 |
|
||
| 5 3 | 2 1 | 26 | | -0.248307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.601814 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.131541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.151504
|
||
|
||
Printed all double excitations greater than 0.130563
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.4121360243 11.2147917035
|
||
2 0.8155946827 22.1934602700
|
||
3 0.9748912345 26.5281399440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.889155438353328
|
||
@@ 7 2 -198.485696779955447
|
||
@@ 7 3 -198.326400228168097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1832 % / 1.4969 %
|
||
|
||
||T1||/||T2|| : 7.6500
|
||
|
||
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 | 25 | | 0.973411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.084633 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.030541 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.031158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198313
|
||
|
||
|
||
Printed all double excitations greater than 0.025923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3877 % / 1.0062 %
|
||
|
||
||T1||/||T2|| : 8.4109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.977702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.047251 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.038746 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198601
|
||
|
||
|
||
Printed all double excitations greater than 0.023612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.8217 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9068 % / 58.2715 %
|
||
|
||
||T1||/||T2|| : 0.8135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.552568 |
|
||
| 5 3 | 1 1 | 25 | | 0.203048 |
|
||
| 5 3 | 2 1 | 26 | | -0.191139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.716534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
|
||
Printed all single excitations greater than 0.126209
|
||
|
||
|
||
Printed all double excitations greater than 0.155149
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
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 0.7887573502 21.4631793047
|
||
2 0.9649218538 26.2568592964
|
||
3 0.9658168839 26.2812143037
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.512534112435560
|
||
@@ 8 2 -198.336369608833849
|
||
@@ 8 3 -198.335474578758522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7202 %
|
||
|
||
Double Excitation Contribution : 99.2798 %
|
||
|
||
||T1||/||T2|| : 0.0852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.057536 |
|
||
| 3 6 | 1 1 | 30 | | 0.057536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.687857 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.687857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.016973
|
||
|
||
Printed all double excitations greater than 0.199279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8489 %
|
||
|
||
Double Excitation Contribution : 4.1511 %
|
||
|
||
||T1||/||T2|| : 4.8052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.687938 |
|
||
| 3 6 | 1 1 | 30 | | 0.687939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.067596 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.067596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195805
|
||
|
||
Printed all double excitations greater than 0.040749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8351 %
|
||
|
||
Double Excitation Contribution : 4.1649 %
|
||
|
||
||T1||/||T2|| : 4.7969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.687056 |
|
||
| 3 6 | 1 1 | 30 | | -0.687056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.067799 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.067799 |
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.050234 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.050235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195791
|
||
|
||
Printed all double excitations greater than 0.040816
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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 0.7922996264 21.5595695424
|
||
2 0.9411402122 25.6097279099
|
||
3 0.9637703140 26.2255243037
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.508991836270923
|
||
@@ 8 2 -198.360151250425417
|
||
@@ 8 3 -198.337521148663257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1501 % / 96.3661 %
|
||
|
||
||T1||/||T2|| : 0.1900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.128411 |
|
||
| 3 6 | 1 1 | 30 | | -0.128411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.677714 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.677714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.037330
|
||
|
||
|
||
Printed all double excitations greater than 0.196485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3313 % / 1.0179 %
|
||
|
||
||T1||/||T2|| : 8.5508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.692722 |
|
||
| 3 6 | 1 1 | 30 | | 0.692722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.033767 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.033767 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.027071 |
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.028830 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.027071 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.028830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198646
|
||
|
||
|
||
Printed all double excitations greater than 0.023231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3773 % / 1.0902 %
|
||
|
||
||T1||/||T2|| : 8.1943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.696691 |
|
||
| 3 6 | 1 1 | 30 | | 0.696691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.034289 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.034289 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.027359 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.027359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198527
|
||
|
||
|
||
Printed all double excitations greater than 0.024227
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3012914626364136
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3171365601467926
|
||
Iter. 2: Coupled cluster CC3 energy : -199.3163540012279498
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3169779153618038
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3170178595250945
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3170011117550757
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3169997057974570
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3170006481738596
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3170000861199185
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3170002215354373
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3170001670569320
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3170001900445527
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3170001915969749
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.317000191597
|
||
Final 2-norm of the CC vector function: 9.05143576D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7550796251
|
||
|
||
Total RSTAR energy: -199.3012914626
|
||
|
||
Total CC3 energy: -199.3170001916
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
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= 1.018108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5419796909 14.7480176042
|
||
2 0.5603515705 15.2479418785
|
||
3 0.9693649445 26.3777619441
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.775020500655700
|
||
@@ 1 2 -198.756648621061231
|
||
@@ 1 3 -198.347635247111299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2134 %
|
||
|
||
Double Excitation Contribution : 99.7866 %
|
||
|
||
||T1||/||T2|| : 0.0462
|
||
|
||
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 | 40 | | -0.009699 |
|
||
| 3 3 | 1 1 | 47 | | 0.009699 |
|
||
| 6 6 | 1 1 | 82 | | 0.029219 |
|
||
| 7 7 | 1 1 | 89 | | -0.029219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.634993 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.634993 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.215795 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.215795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.009238
|
||
|
||
Printed all double excitations greater than 0.199787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9290 %
|
||
|
||
Double Excitation Contribution : 99.0710 %
|
||
|
||
||T1||/||T2|| : 0.0968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.082486 |
|
||
| 6 6 | 1 1 | 82 | | 0.029286 |
|
||
| 7 7 | 1 1 | 89 | | 0.029286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.620088 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.620088 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.243950 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.243950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.019277
|
||
|
||
Printed all double excitations greater than 0.199069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.9717 %
|
||
|
||
Double Excitation Contribution : 33.0283 %
|
||
|
||
||T1||/||T2|| : 1.4240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.787256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.390233 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.153109 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.218224 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.218224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.163672
|
||
|
||
Printed all double excitations greater than 0.114941
|
||
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= 0.969365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543591 14.791866
|
||
2 0.561812 15.287675
|
||
3 0.970132 26.398635
|
||
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= 0.970132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543567 14.791213
|
||
2 0.561790 15.287082
|
||
3 0.970125 26.398446
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.346875126659739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2152 %
|
||
|
||
Double Excitation Contribution : 99.7848 %
|
||
|
||
||T1||/||T2|| : 0.0464
|
||
|
||
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 | 40 | | -0.009745 |
|
||
| 3 3 | 1 1 | 47 | | 0.009745 |
|
||
| 6 6 | 1 1 | 82 | | 0.029355 |
|
||
| 7 7 | 1 1 | 89 | | -0.029355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.634578 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.634578 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.216739 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.216739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.009277
|
||
|
||
Printed all double excitations greater than 0.199785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9325 %
|
||
|
||
Double Excitation Contribution : 99.0675 %
|
||
|
||
||T1||/||T2|| : 0.0970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.082592 |
|
||
| 6 6 | 1 1 | 82 | | 0.029412 |
|
||
| 7 7 | 1 1 | 89 | | 0.029412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.619756 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.619756 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.244613 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.244613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
Printed all single excitations greater than 0.019314
|
||
|
||
Printed all double excitations greater than 0.199065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.2854 %
|
||
|
||
Double Excitation Contribution : 32.7146 %
|
||
|
||
||T1||/||T2|| : 1.4341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.788950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.389149 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.153089 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.215858 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.215858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.164055
|
||
|
||
Printed all double excitations greater than 0.114393
|
||
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= 0.561790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555668 15.120487
|
||
2 0.572832 15.587551
|
||
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= 0.572832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555367 15.112311
|
||
2 0.572557 15.580075
|
||
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= 0.572557
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555374 15.112506
|
||
2 0.572564 15.580254
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.744436362723235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2278 %
|
||
|
||
Double Excitation Contribution : 99.7722 %
|
||
|
||
||T1||/||T2|| : 0.0478
|
||
|
||
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 | 40 | | -0.010148 |
|
||
| 3 3 | 1 1 | 47 | | 0.010148 |
|
||
| 6 6 | 1 1 | 82 | | 0.030265 |
|
||
| 7 7 | 1 1 | 89 | | -0.030265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.631715 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.631715 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.223238 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.223238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.009545
|
||
|
||
Printed all double excitations greater than 0.199772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9602 %
|
||
|
||
Double Excitation Contribution : 99.0398 %
|
||
|
||
||T1||/||T2|| : 0.0985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.083498 |
|
||
| 6 6 | 1 1 | 82 | | 0.030265 |
|
||
| 7 7 | 1 1 | 89 | | 0.030265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.617450 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.617450 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.249165 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.249165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.019598
|
||
|
||
Printed all double excitations greater than 0.199038
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.555374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555840 15.125176
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.555840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555828 15.124847
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.761172264061287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2283 %
|
||
|
||
Double Excitation Contribution : 99.7717 %
|
||
|
||
||T1||/||T2|| : 0.0478
|
||
|
||
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 | 40 | | -0.010156 |
|
||
| 3 3 | 1 1 | 47 | | 0.010156 |
|
||
| 6 6 | 1 1 | 82 | | 0.030307 |
|
||
| 7 7 | 1 1 | 89 | | -0.030307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.631609 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.631609 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.223467 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.223467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.009556
|
||
|
||
Printed all double excitations greater than 0.199772
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
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= 1.064941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9513702423 25.8881011898
|
||
2 1.0129185751 27.5629165201
|
||
3 1.0650516298 28.9815291012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.365629949273028
|
||
@@ 1 2 -198.304081616508569
|
||
@@ 1 3 -198.251948561825543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2825 % / 1.6753 %
|
||
|
||
||T1||/||T2|| : 7.0766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.901611 |
|
||
| 6 6 | 1 1 | 82 | | -0.199711 |
|
||
| 7 7 | 1 1 | 89 | | -0.199711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.049165 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.029875 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.029875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
|
||
Printed all single excitations greater than 0.198033
|
||
|
||
|
||
Printed all double excitations greater than 0.027984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3737 % / 0.7304 %
|
||
|
||
||T1||/||T2|| : 9.4639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.461493 |
|
||
| 2 2 | 1 1 | 40 | | -0.361005 |
|
||
| 3 3 | 1 1 | 47 | | -0.361005 |
|
||
| 5 5 | 1 2 | 68 | | 0.266846 |
|
||
| 6 6 | 1 1 | 82 | | -0.452895 |
|
||
| 7 7 | 1 1 | 89 | | -0.452895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.005586 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.008253 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.008114 |
|
||
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.006270 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.008253 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.008114 |
|
||
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.006270 |
|
||
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005924 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.016938 |
|
||
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.007797 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.004811 |
|
||
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.004276 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.011109 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004226 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.007221 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.005236 |
|
||
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.004276 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.011109 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004226 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.007221 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.005236 |
|
||
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.010458 |
|
||
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.004895 |
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | 0.006415 |
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.004540 |
|
||
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.013483 |
|
||
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.004895 |
|
||
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.013483 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | 0.006415 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.004540 |
|
||
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.005227 |
|
||
| 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004234 |
|
||
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.005227 |
|
||
| 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004234 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.016526 |
|
||
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004470 |
|
||
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.007078 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.012333 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.016564 |
|
||
| 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | 0.006186 |
|
||
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.007335 |
|
||
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.011012 |
|
||
| 5 1 6 2 | 1 2 1 1 | 52 23 | (-) 5909 | -0.005766 |
|
||
| 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.006143 |
|
||
| 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.006143 |
|
||
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.008838 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | -0.009180 |
|
||
| 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.005545 |
|
||
| 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.005545 |
|
||
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004470 |
|
||
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.007078 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.012333 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.016564 |
|
||
| 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | 0.006186 |
|
||
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.007335 |
|
||
| 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.006143 |
|
||
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.011012 |
|
||
| 5 1 7 3 | 1 2 1 1 | 55 26 | (-) 8417 | -0.005766 |
|
||
| 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.006143 |
|
||
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.008838 |
|
||
| 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.005545 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | -0.009180 |
|
||
| 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.005545 |
|
||
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.007221 |
|
||
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.007221 |
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.019623 |
|
||
| 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.005951 |
|
||
| 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | -0.006616 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.018948 |
|
||
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.007593 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.014769 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.016080 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006701 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007795 |
|
||
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.007593 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.014769 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.016080 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006701 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007795 |
|
||
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.014517 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.007714 |
|
||
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.009706 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.007638 |
|
||
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.006721 |
|
||
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.009706 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.007638 |
|
||
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.006721 |
|
||
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.005878 |
|
||
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004617 |
|
||
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.005191 |
|
||
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004617 |
|
||
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.005191 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.008059 |
|
||
| 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.005393 |
|
||
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | -0.010024 |
|
||
| 5 6 2 1 | 2 1 1 3 | 23 15 | (-) 15122 | 0.004306 |
|
||
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.009083 |
|
||
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.004302 |
|
||
| 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.005393 |
|
||
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | -0.010024 |
|
||
| 5 7 3 1 | 2 1 1 3 | 26 15 | (-) 17540 | 0.004306 |
|
||
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.009083 |
|
||
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.004302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.004203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2216 % / 0.8506 %
|
||
|
||
||T1||/||T2|| : 9.6056
|
||
|
||
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 | 40 | | -0.404613 |
|
||
| 3 3 | 1 1 | 47 | | 0.404613 |
|
||
| 6 6 | 1 1 | 82 | | -0.573882 |
|
||
| 7 7 | 1 1 | 89 | | 0.573882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.025546 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.023632 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.023632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.198925
|
||
|
||
|
||
Printed all double excitations greater than 0.020709
|
||
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= 1.065052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.951370 25.888102
|
||
2 1.012919 27.562919
|
||
3 1.065052 28.981533
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.251948422164389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2825 % / 1.6753 %
|
||
|
||
||T1||/||T2|| : 7.0766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.901611 |
|
||
| 6 6 | 1 1 | 82 | | -0.199711 |
|
||
| 7 7 | 1 1 | 89 | | -0.199711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.049165 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.029875 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.029875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
|
||
Printed all single excitations greater than 0.198033
|
||
|
||
|
||
Printed all double excitations greater than 0.027984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3737 % / 0.7304 %
|
||
|
||
||T1||/||T2|| : 9.4639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.461493 |
|
||
| 2 2 | 1 1 | 40 | | -0.361005 |
|
||
| 3 3 | 1 1 | 47 | | -0.361005 |
|
||
| 5 5 | 1 2 | 68 | | 0.266845 |
|
||
| 6 6 | 1 1 | 82 | | -0.452895 |
|
||
| 7 7 | 1 1 | 89 | | -0.452895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.005586 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.008253 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.008114 |
|
||
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.006270 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.008253 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.008114 |
|
||
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.006270 |
|
||
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005924 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.016938 |
|
||
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.007797 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.004811 |
|
||
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.004276 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.011109 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004226 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.007221 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.005236 |
|
||
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.004276 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.011109 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004226 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.007221 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.005236 |
|
||
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.010458 |
|
||
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.004895 |
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | 0.006415 |
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.004540 |
|
||
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.013483 |
|
||
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.004895 |
|
||
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.013483 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | 0.006415 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.004540 |
|
||
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.005227 |
|
||
| 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004234 |
|
||
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.005227 |
|
||
| 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004234 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.016526 |
|
||
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004470 |
|
||
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.007078 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.012333 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.016564 |
|
||
| 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | 0.006186 |
|
||
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.007335 |
|
||
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.011012 |
|
||
| 5 1 6 2 | 1 2 1 1 | 52 23 | (-) 5909 | -0.005766 |
|
||
| 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.006143 |
|
||
| 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.006143 |
|
||
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.008838 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | -0.009180 |
|
||
| 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.005545 |
|
||
| 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.005545 |
|
||
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004470 |
|
||
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.007078 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.012333 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.016564 |
|
||
| 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | 0.006186 |
|
||
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.007335 |
|
||
| 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.006143 |
|
||
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.011012 |
|
||
| 5 1 7 3 | 1 2 1 1 | 55 26 | (-) 8417 | -0.005766 |
|
||
| 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.006143 |
|
||
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.008838 |
|
||
| 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.005545 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | -0.009180 |
|
||
| 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.005545 |
|
||
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.007221 |
|
||
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.007221 |
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.019623 |
|
||
| 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.005951 |
|
||
| 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | -0.006616 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.018948 |
|
||
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.007593 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.014769 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.016080 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006701 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007795 |
|
||
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.007593 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.014769 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.016080 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006701 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007795 |
|
||
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.014517 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.007714 |
|
||
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.009706 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.007638 |
|
||
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.006721 |
|
||
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.009706 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.007638 |
|
||
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.006721 |
|
||
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.005878 |
|
||
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004617 |
|
||
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.005191 |
|
||
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004617 |
|
||
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.005191 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.008059 |
|
||
| 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.005393 |
|
||
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | -0.010024 |
|
||
| 5 6 2 1 | 2 1 1 3 | 23 15 | (-) 15122 | 0.004306 |
|
||
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.009083 |
|
||
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.004302 |
|
||
| 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.005393 |
|
||
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | -0.010024 |
|
||
| 5 7 3 1 | 2 1 1 3 | 26 15 | (-) 17540 | 0.004306 |
|
||
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.009083 |
|
||
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.004302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.004203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2216 % / 0.8506 %
|
||
|
||
||T1||/||T2|| : 9.6056
|
||
|
||
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 | 40 | | -0.404613 |
|
||
| 3 3 | 1 1 | 47 | | 0.404613 |
|
||
| 6 6 | 1 1 | 82 | | -0.573882 |
|
||
| 7 7 | 1 1 | 89 | | 0.573882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.025546 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.023632 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.023632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.198925
|
||
|
||
|
||
Printed all double excitations greater than 0.020709
|
||
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= 1.012919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.951454 25.890376
|
||
2 1.012918 27.562908
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.304081927170643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2818 % / 1.6698 %
|
||
|
||
||T1||/||T2|| : 7.0882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.901419 |
|
||
| 6 6 | 1 1 | 82 | | -0.200082 |
|
||
| 7 7 | 1 1 | 89 | | -0.200082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.049078 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.029791 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.029791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
|
||
Printed all single excitations greater than 0.198039
|
||
|
||
|
||
Printed all double excitations greater than 0.027939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3730 % / 0.7298 %
|
||
|
||
||T1||/||T2|| : 9.4697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.461526 |
|
||
| 2 2 | 1 1 | 40 | | -0.360898 |
|
||
| 3 3 | 1 1 | 47 | | -0.360898 |
|
||
| 5 5 | 1 2 | 68 | | 0.267388 |
|
||
| 6 6 | 1 1 | 82 | | -0.452800 |
|
||
| 7 7 | 1 1 | 89 | | -0.452800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.005579 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.008240 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.008102 |
|
||
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.006261 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.008240 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.008102 |
|
||
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.006261 |
|
||
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005919 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.016922 |
|
||
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.007792 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.004809 |
|
||
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.004271 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.011089 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004222 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.007211 |
|
||
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.005230 |
|
||
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.004271 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.011089 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004222 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.007211 |
|
||
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.005230 |
|
||
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.010443 |
|
||
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.004895 |
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | 0.006406 |
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.004529 |
|
||
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.013462 |
|
||
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.004895 |
|
||
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.013462 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | 0.006406 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.004529 |
|
||
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.005226 |
|
||
| 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004230 |
|
||
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.005226 |
|
||
| 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004230 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.016497 |
|
||
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004468 |
|
||
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.007075 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.012334 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.016544 |
|
||
| 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | 0.006182 |
|
||
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.007341 |
|
||
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.010993 |
|
||
| 5 1 6 2 | 1 2 1 1 | 52 23 | (-) 5909 | -0.005764 |
|
||
| 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.006146 |
|
||
| 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.006146 |
|
||
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.008838 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | -0.009183 |
|
||
| 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.005549 |
|
||
| 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.005549 |
|
||
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004468 |
|
||
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.007075 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.012334 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.016544 |
|
||
| 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | 0.006182 |
|
||
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.007341 |
|
||
| 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.006146 |
|
||
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.010993 |
|
||
| 5 1 7 3 | 1 2 1 1 | 55 26 | (-) 8417 | -0.005764 |
|
||
| 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.006146 |
|
||
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.008838 |
|
||
| 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.005549 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | -0.009183 |
|
||
| 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.005549 |
|
||
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.007209 |
|
||
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.007209 |
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.019639 |
|
||
| 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.005960 |
|
||
| 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | -0.006619 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.018943 |
|
||
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.007593 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.014754 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.016058 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006697 |
|
||
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007787 |
|
||
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.007593 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.014754 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.016058 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006697 |
|
||
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007787 |
|
||
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.014493 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.007705 |
|
||
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.009711 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.007618 |
|
||
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.006707 |
|
||
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.009711 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.007618 |
|
||
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.006707 |
|
||
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.005870 |
|
||
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004610 |
|
||
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.005186 |
|
||
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004610 |
|
||
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.005186 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.008052 |
|
||
| 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.005391 |
|
||
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | -0.010020 |
|
||
| 5 6 2 1 | 2 1 1 3 | 23 15 | (-) 15122 | 0.004304 |
|
||
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.009084 |
|
||
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.004317 |
|
||
| 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.005391 |
|
||
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | -0.010020 |
|
||
| 5 7 3 1 | 2 1 1 3 | 26 15 | (-) 17540 | 0.004304 |
|
||
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.009084 |
|
||
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.004317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.004201
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.951454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.951539 25.892701
|
||
|
||
Converged root to diff. -0.000085 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.365460893734110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2805 % / 1.6636 %
|
||
|
||
||T1||/||T2|| : 7.1020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.901224 |
|
||
| 6 6 | 1 1 | 82 | | -0.200455 |
|
||
| 7 7 | 1 1 | 89 | | -0.200455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.049019 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.029706 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.029706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
|
||
Printed all single excitations greater than 0.198046
|
||
|
||
|
||
Printed all double excitations greater than 0.027886
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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= 1.041547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2631142901 7.1597040398
|
||
2 0.9213961199 25.0724638288
|
||
3 1.0360715862 28.1929420020
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.053885901467510
|
||
@@ 2 2 -198.395604071673716
|
||
@@ 2 3 -198.280928605362760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3178 %
|
||
|
||
Double Excitation Contribution : 5.6822 %
|
||
|
||
||T1||/||T2|| : 4.0742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.955520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.163423 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055159 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194235
|
||
|
||
Printed all double excitations greater than 0.047675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9635 %
|
||
|
||
Double Excitation Contribution : 7.0365 %
|
||
|
||
||T1||/||T2|| : 3.6348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.934259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075656 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056354 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.092010 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055063 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.067400 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.069141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.192835
|
||
|
||
Printed all double excitations greater than 0.053053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1505 %
|
||
|
||
Double Excitation Contribution : 10.8495 %
|
||
|
||
||T1||/||T2|| : 2.8665
|
||
|
||
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 | 22 | | 0.933740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.072376 |
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.072536 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.220316 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.073624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.188839
|
||
|
||
Printed all double excitations greater than 0.065877
|
||
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= 1.036072
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263121 7.159888
|
||
2 0.921398 25.072517
|
||
3 1.036072 28.192954
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.280928175264393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3179 %
|
||
|
||
Double Excitation Contribution : 5.6821 %
|
||
|
||
||T1||/||T2|| : 4.0742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.955521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.163422 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055159 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194235
|
||
|
||
Printed all double excitations greater than 0.047674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9663 %
|
||
|
||
Double Excitation Contribution : 7.0337 %
|
||
|
||
||T1||/||T2|| : 3.6356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.934276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075640 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056339 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.091988 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055057 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.067381 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.069115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.192838
|
||
|
||
Printed all double excitations greater than 0.053042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1556 %
|
||
|
||
Double Excitation Contribution : 10.8444 %
|
||
|
||
||T1||/||T2|| : 2.8673
|
||
|
||
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 | 22 | | 0.933765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.072363 |
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.072516 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.220257 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.073613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.188844
|
||
|
||
Printed all double excitations greater than 0.065862
|
||
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= 0.921398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263290 7.164489
|
||
2 0.921418 25.073053
|
||
|
||
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.395582415075893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3490 %
|
||
|
||
Double Excitation Contribution : 5.6510 %
|
||
|
||
||T1||/||T2|| : 4.0861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.955703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.162756 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055019 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194267
|
||
|
||
Printed all double excitations greater than 0.047543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0406 %
|
||
|
||
Double Excitation Contribution : 6.9594 %
|
||
|
||
||T1||/||T2|| : 3.6564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.934724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075007 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.055820 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.091642 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.054927 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.066996 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.068459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.192915
|
||
|
||
Printed all double excitations greater than 0.052761
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.263290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264170 7.188434
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264169 7.188410
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.052830981046839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4915 %
|
||
|
||
Double Excitation Contribution : 5.5085 %
|
||
|
||
||T1||/||T2|| : 4.1417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.956537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.159694 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.054350 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.194413
|
||
|
||
Printed all double excitations greater than 0.046940
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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= 1.015559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2099141904 5.7120556856
|
||
2 0.8959602552 24.3803187403
|
||
3 1.0069680447 27.4009943510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.107086001216970
|
||
@@ 2 2 -198.421039936427377
|
||
@@ 2 3 -198.310032146913073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 1.2055 %
|
||
|
||
||T1||/||T2|| : 8.2968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.973657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.065193 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025887 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4604 % / 1.5494 %
|
||
|
||
||T1||/||T2|| : 6.9827
|
||
|
||
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 | 22 | | -0.310346 |
|
||
| 5 6 | 2 1 | 53 | | 0.917143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.033184 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.040027 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045315 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.032411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
|
||
Printed all double excitations greater than 0.028353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.9393 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4954 % / 21.5653 %
|
||
|
||
||T1||/||T2|| : 1.8266
|
||
|
||
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 | 22 | | 0.801996 |
|
||
| 1 2 | 2 1 | 23 | | -0.212456 |
|
||
| 5 6 | 2 1 | 53 | | 0.245785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.420859 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.097362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.175430
|
||
|
||
|
||
Printed all double excitations greater than 0.096043
|
||
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= 1.006968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209916 5.712118
|
||
2 0.895941 24.379782
|
||
3 1.007069 27.403731
|
||
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= 1.007069
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209917 5.712119
|
||
2 0.895941 24.379790
|
||
3 1.007069 27.403729
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.309931643096974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 1.2053 %
|
||
|
||
||T1||/||T2|| : 8.2975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.973660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.065175 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025886 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4603 % / 1.5492 %
|
||
|
||
||T1||/||T2|| : 6.9830
|
||
|
||
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 | 22 | | -0.310321 |
|
||
| 5 6 | 2 1 | 53 | | 0.917157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.033182 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.040019 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045305 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.032415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
|
||
Printed all double excitations greater than 0.028352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7429 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4732 % / 20.7838 %
|
||
|
||
||T1||/||T2|| : 1.8689
|
||
|
||
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 | 22 | | 0.807077 |
|
||
| 1 2 | 2 1 | 23 | | -0.211930 |
|
||
| 5 6 | 2 1 | 53 | | 0.246631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.412224 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.098056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.176344
|
||
|
||
|
||
Printed all double excitations greater than 0.094355
|
||
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= 0.895941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210060 5.716030
|
||
2 0.895982 24.380902
|
||
|
||
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.421018491965611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2257 % / 1.1990 %
|
||
|
||
||T1||/||T2|| : 8.3182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.973723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.064928 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025832 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198570
|
||
|
||
|
||
Printed all double excitations greater than 0.023872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4557 % / 1.5336 %
|
||
|
||
||T1||/||T2|| : 7.0191
|
||
|
||
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 | 22 | | -0.310138 |
|
||
| 5 6 | 2 1 | 53 | | 0.917407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.032861 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.039813 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045088 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.032218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028209
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210845 5.737379
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210845 5.737379
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.106155384460209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2227 % / 1.1669 %
|
||
|
||
||T1||/||T2|| : 8.4241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.974030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.063566 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025530 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.033521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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= 1.041547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2631142901 7.1597040398
|
||
2 0.9213961199 25.0724638288
|
||
3 1.0360715862 28.1929420020
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.053885901467481
|
||
@@ 3 2 -198.395604071673716
|
||
@@ 3 3 -198.280928605362789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3178 %
|
||
|
||
Double Excitation Contribution : 5.6822 %
|
||
|
||
||T1||/||T2|| : 4.0742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.955520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050478 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.163423 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194235
|
||
|
||
Printed all double excitations greater than 0.047675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9635 %
|
||
|
||
Double Excitation Contribution : 7.0365 %
|
||
|
||
||T1||/||T2|| : 3.6348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.934259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056354 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075656 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.092010 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055063 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.069141 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.067400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.192835
|
||
|
||
Printed all double excitations greater than 0.053053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1505 %
|
||
|
||
Double Excitation Contribution : 10.8495 %
|
||
|
||
||T1||/||T2|| : 2.8665
|
||
|
||
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 | 25 | | 0.933740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.072376 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.072536 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.220316 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.073624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.188839
|
||
|
||
Printed all double excitations greater than 0.065877
|
||
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= 1.036072
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263121 7.159888
|
||
2 0.921398 25.072517
|
||
3 1.036072 28.192954
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.280928175264393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3179 %
|
||
|
||
Double Excitation Contribution : 5.6821 %
|
||
|
||
||T1||/||T2|| : 4.0742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.955521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050478 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.163422 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194235
|
||
|
||
Printed all double excitations greater than 0.047674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9663 %
|
||
|
||
Double Excitation Contribution : 7.0337 %
|
||
|
||
||T1||/||T2|| : 3.6356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.934276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056339 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075640 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.091988 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055057 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.069115 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.067381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.192838
|
||
|
||
Printed all double excitations greater than 0.053042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1556 %
|
||
|
||
Double Excitation Contribution : 10.8444 %
|
||
|
||
||T1||/||T2|| : 2.8673
|
||
|
||
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 | 25 | | 0.933765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.072363 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.072516 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.220257 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.073613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.188844
|
||
|
||
Printed all double excitations greater than 0.065862
|
||
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= 0.921398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263290 7.164489
|
||
2 0.921418 25.073053
|
||
|
||
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.395582415075893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3490 %
|
||
|
||
Double Excitation Contribution : 5.6510 %
|
||
|
||
||T1||/||T2|| : 4.0861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.955703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050447 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.162756 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194267
|
||
|
||
Printed all double excitations greater than 0.047543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0406 %
|
||
|
||
Double Excitation Contribution : 6.9594 %
|
||
|
||
||T1||/||T2|| : 3.6564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.934724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.055820 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075007 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.091642 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.054927 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.068459 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.066996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.192915
|
||
|
||
Printed all double excitations greater than 0.052761
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.263290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264170 7.188434
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264169 7.188410
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.052830981046839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4915 %
|
||
|
||
Double Excitation Contribution : 5.5085 %
|
||
|
||
||T1||/||T2|| : 4.1417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.956537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050296 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.159694 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.054350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.194413
|
||
|
||
Printed all double excitations greater than 0.046940
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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= 1.015559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2099141904 5.7120556856
|
||
2 0.8959602552 24.3803187403
|
||
3 1.0069680447 27.4009943510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.107086001216970
|
||
@@ 3 2 -198.421039936427348
|
||
@@ 3 3 -198.310032146913073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 1.2055 %
|
||
|
||
||T1||/||T2|| : 8.2968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.973657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.065193 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034161 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4604 % / 1.5494 %
|
||
|
||
||T1||/||T2|| : 6.9827
|
||
|
||
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 | 25 | | -0.310346 |
|
||
| 5 7 | 2 1 | 56 | | 0.917143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.033184 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.040027 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045315 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.032411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
|
||
Printed all double excitations greater than 0.028353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.9393 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4954 % / 21.5653 %
|
||
|
||
||T1||/||T2|| : 1.8266
|
||
|
||
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 | 25 | | 0.801996 |
|
||
| 1 3 | 2 1 | 26 | | -0.212456 |
|
||
| 5 7 | 2 1 | 56 | | 0.245785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.420859 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.097362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.175430
|
||
|
||
|
||
Printed all double excitations greater than 0.096043
|
||
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= 1.006968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209916 5.712118
|
||
2 0.895941 24.379782
|
||
3 1.007069 27.403731
|
||
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= 1.007069
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209917 5.712119
|
||
2 0.895941 24.379790
|
||
3 1.007069 27.403729
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.309931643096974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 1.2053 %
|
||
|
||
||T1||/||T2|| : 8.2975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.973660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.065175 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034161 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4603 % / 1.5492 %
|
||
|
||
||T1||/||T2|| : 6.9830
|
||
|
||
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 | 25 | | -0.310321 |
|
||
| 5 7 | 2 1 | 56 | | 0.917157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.033182 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.040019 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045305 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.032415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
|
||
Printed all double excitations greater than 0.028352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7429 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4732 % / 20.7838 %
|
||
|
||
||T1||/||T2|| : 1.8689
|
||
|
||
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 | 25 | | 0.807077 |
|
||
| 1 3 | 2 1 | 26 | | -0.211930 |
|
||
| 5 7 | 2 1 | 56 | | 0.246631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.412224 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.098056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.176344
|
||
|
||
|
||
Printed all double excitations greater than 0.094355
|
||
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= 0.895941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210060 5.716030
|
||
2 0.895982 24.380902
|
||
|
||
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.421018491965583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2257 % / 1.1990 %
|
||
|
||
||T1||/||T2|| : 8.3182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.973723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.064928 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034046 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198570
|
||
|
||
|
||
Printed all double excitations greater than 0.023872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4557 % / 1.5336 %
|
||
|
||
||T1||/||T2|| : 7.0191
|
||
|
||
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 | 25 | | -0.310138 |
|
||
| 5 7 | 2 1 | 56 | | 0.917407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.032861 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.039813 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045088 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.032218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028209
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210845 5.737379
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210845 5.737379
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.106155384460180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2227 % / 1.1669 %
|
||
|
||
||T1||/||T2|| : 8.4241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.974030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.063566 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.033521 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
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= 1.103426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5390607847 14.6685901253
|
||
2 1.0627956662 28.9201412100
|
||
3 1.0995264892 29.9196377461
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.777939406887441
|
||
@@ 4 2 -198.254204525382988
|
||
@@ 4 3 -198.217473702417806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1106 %
|
||
|
||
Double Excitation Contribution : 99.8894 %
|
||
|
||
||T1||/||T2|| : 0.0333
|
||
|
||
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 | 17 | | 0.006962 |
|
||
| 3 2 | 1 1 | 10 | | 0.006962 |
|
||
| 6 7 | 1 1 | 37 | | -0.021028 |
|
||
| 7 6 | 1 1 | 30 | | -0.021028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.922147 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.310447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.006652
|
||
|
||
Printed all double excitations greater than 0.199889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.7619 %
|
||
|
||
Double Excitation Contribution : 91.2381 %
|
||
|
||
||T1||/||T2|| : 0.3099
|
||
|
||
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 | 17 | | 0.159601 |
|
||
| 3 2 | 1 1 | 10 | | 0.159601 |
|
||
| 6 7 | 1 1 | 37 | | 0.134631 |
|
||
| 7 6 | 1 1 | 30 | | 0.134631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.288992 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.877909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.059201
|
||
|
||
Printed all double excitations greater than 0.191037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3515 %
|
||
|
||
Double Excitation Contribution : 3.6485 %
|
||
|
||
||T1||/||T2|| : 5.1389
|
||
|
||
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 | 17 | | 0.338178 |
|
||
| 3 2 | 1 1 | 10 | | -0.338178 |
|
||
| 6 7 | 1 1 | 37 | | 0.605257 |
|
||
| 7 6 | 1 1 | 30 | | -0.605257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.054912 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.054912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196318
|
||
|
||
Printed all double excitations greater than 0.038202
|
||
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= 1.099526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539197 14.672300
|
||
2 1.063002 28.925768
|
||
3 1.099525 29.919604
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.217474937461247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1106 %
|
||
|
||
Double Excitation Contribution : 99.8894 %
|
||
|
||
||T1||/||T2|| : 0.0333
|
||
|
||
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 | 17 | | 0.006958 |
|
||
| 3 2 | 1 1 | 10 | | 0.006958 |
|
||
| 6 7 | 1 1 | 37 | | -0.021032 |
|
||
| 7 6 | 1 1 | 30 | | -0.021032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.922103 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.310572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.006653
|
||
|
||
Printed all double excitations greater than 0.199889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8405 %
|
||
|
||
Double Excitation Contribution : 91.1595 %
|
||
|
||
||T1||/||T2|| : 0.3114
|
||
|
||
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 | 17 | | 0.160225 |
|
||
| 3 2 | 1 1 | 10 | | 0.160225 |
|
||
| 6 7 | 1 1 | 37 | | 0.135344 |
|
||
| 7 6 | 1 1 | 30 | | 0.135344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.288908 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.877471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.059466
|
||
|
||
Printed all double excitations greater than 0.190955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3520 %
|
||
|
||
Double Excitation Contribution : 3.6480 %
|
||
|
||
||T1||/||T2|| : 5.1393
|
||
|
||
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 | 17 | | 0.338177 |
|
||
| 3 2 | 1 1 | 10 | | -0.338177 |
|
||
| 6 7 | 1 1 | 37 | | 0.605260 |
|
||
| 7 6 | 1 1 | 30 | | -0.605260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.054906 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.054906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196318
|
||
|
||
Printed all double excitations greater than 0.038199
|
||
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= 1.063002
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540460 14.706677
|
||
2 1.064912 28.977739
|
||
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= 1.064912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540395 14.704894
|
||
2 1.064815 28.975098
|
||
|
||
Converged root to diff. 0.000097 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.252184913275727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1115 %
|
||
|
||
Double Excitation Contribution : 99.8885 %
|
||
|
||
||T1||/||T2|| : 0.0334
|
||
|
||
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 | 17 | | 0.006987 |
|
||
| 3 2 | 1 1 | 10 | | 0.006987 |
|
||
| 6 7 | 1 1 | 37 | | -0.021117 |
|
||
| 7 6 | 1 1 | 30 | | -0.021117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.921679 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.311649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.006677
|
||
|
||
Printed all double excitations greater than 0.199889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6525 %
|
||
|
||
Double Excitation Contribution : 90.3475 %
|
||
|
||
||T1||/||T2|| : 0.3269
|
||
|
||
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 | 17 | | 0.165635 |
|
||
| 3 2 | 1 1 | 10 | | 0.165635 |
|
||
| 6 7 | 1 1 | 37 | | 0.143547 |
|
||
| 7 6 | 1 1 | 30 | | 0.143547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.287901 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.873029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.062137
|
||
|
||
Printed all double excitations greater than 0.190103
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556241 15.136089
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555816 15.124531
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.555816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555828 15.124843
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.761172436360340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1202 %
|
||
|
||
Double Excitation Contribution : 99.8798 %
|
||
|
||
||T1||/||T2|| : 0.0347
|
||
|
||
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 | 17 | | 0.007376 |
|
||
| 3 2 | 1 1 | 10 | | 0.007376 |
|
||
| 6 7 | 1 1 | 37 | | -0.021987 |
|
||
| 7 6 | 1 1 | 30 | | -0.021987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.916684 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.324331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.006934
|
||
|
||
Printed all double excitations greater than 0.199880
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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= 1.098238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5109025995 13.9023669293
|
||
2 0.9966338742 27.1197872688
|
||
3 1.0650625818 28.9818271203
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.806097592079993
|
||
@@ 4 2 -198.320366317348714
|
||
@@ 4 3 -198.251937609824779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1355 % / 99.4646 %
|
||
|
||
||T1||/||T2|| : 0.0634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.040423 |
|
||
| 7 6 | 1 1 | 30 | | 0.040423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.941623 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.237575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.012648
|
||
|
||
|
||
Printed all double excitations greater than 0.199600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1512 % / 93.0988 %
|
||
|
||
||T1||/||T2|| : 0.2690
|
||
|
||
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 | 17 | | 0.163192 |
|
||
| 3 2 | 1 1 | 10 | | -0.163192 |
|
||
| 6 7 | 1 1 | 37 | | 0.081615 |
|
||
| 7 6 | 1 1 | 30 | | -0.081615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.228400 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.908220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.051961
|
||
|
||
|
||
Printed all double excitations greater than 0.193132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2219 % / 0.8521 %
|
||
|
||
||T1||/||T2|| : 9.5974
|
||
|
||
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 | 17 | | 0.404672 |
|
||
| 3 2 | 1 1 | 10 | | 0.404672 |
|
||
| 6 7 | 1 1 | 37 | | 0.573832 |
|
||
| 7 6 | 1 1 | 30 | | 0.573832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.023653 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.020727
|
||
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= 1.065063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.512199 13.937632
|
||
2 0.998472 27.169803
|
||
3 1.065050 28.981489
|
||
|
||
Converged root to diff. 0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.251950036004075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4026 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1355 % / 99.4620 %
|
||
|
||
||T1||/||T2|| : 0.0636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.040571 |
|
||
| 7 6 | 1 1 | 30 | | 0.040571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.941205 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.238936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.012690
|
||
|
||
|
||
Printed all double excitations greater than 0.199597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1513 % / 92.8428 %
|
||
|
||
||T1||/||T2|| : 0.2745
|
||
|
||
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 | 17 | | 0.165766 |
|
||
| 3 2 | 1 1 | 10 | | -0.165766 |
|
||
| 6 7 | 1 1 | 37 | | 0.084201 |
|
||
| 7 6 | 1 1 | 30 | | -0.084201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.229109 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.906545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.052937
|
||
|
||
|
||
Printed all double excitations greater than 0.192867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2217 % / 0.8511 %
|
||
|
||
||T1||/||T2|| : 9.6031
|
||
|
||
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 | 17 | | 0.404655 |
|
||
| 3 2 | 1 1 | 10 | | 0.404655 |
|
||
| 6 7 | 1 1 | 37 | | 0.573850 |
|
||
| 7 6 | 1 1 | 30 | | 0.573850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.023637 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198924
|
||
|
||
|
||
Printed all double excitations greater than 0.020715
|
||
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= 0.998472
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514726 14.006409
|
||
2 1.002050 27.267157
|
||
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= 1.002050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514592 14.002772
|
||
2 1.001861 27.262031
|
||
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= 1.001861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514599 14.002962
|
||
2 1.001870 27.262281
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.315129771134650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 99.4571 %
|
||
|
||
||T1||/||T2|| : 0.0640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.040848 |
|
||
| 7 6 | 1 1 | 30 | | 0.040848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.940435 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.241417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.012768
|
||
|
||
|
||
Printed all double excitations greater than 0.199592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1513 % / 92.3348 %
|
||
|
||
||T1||/||T2|| : 0.2850
|
||
|
||
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 | 17 | | 0.170658 |
|
||
| 3 2 | 1 1 | 10 | | -0.170658 |
|
||
| 6 7 | 1 1 | 37 | | 0.089302 |
|
||
| 7 6 | 1 1 | 30 | | -0.089302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.230346 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.903281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.054823
|
||
|
||
|
||
Printed all double excitations greater than 0.192339
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530646 14.439618
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530176 14.426817
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530190 14.427191
|
||
|
||
Converged root to diff. -0.000014 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.786810654066102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1351 % / 99.4245 %
|
||
|
||
||T1||/||T2|| : 0.0665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.042639 |
|
||
| 7 6 | 1 1 | 30 | | 0.042639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.935647 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.256429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.013273
|
||
|
||
|
||
Printed all double excitations greater than 0.199559
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
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= 1.048896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6553656854 17.8334074637
|
||
2 0.9506329157 25.8680375125
|
||
3 0.9766839703 26.5769227687
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.661634506187170
|
||
@@ 5 2 -198.366367275869720
|
||
@@ 5 3 -198.340316221253374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0310 %
|
||
|
||
Double Excitation Contribution : 4.9690 %
|
||
|
||
||T1||/||T2|| : 4.3732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.919580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.125227 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050861 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.049260 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.049260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9321
|
||
|
||
Printed all single excitations greater than 0.194968
|
||
|
||
Printed all double excitations greater than 0.044583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.9830 %
|
||
|
||
Double Excitation Contribution : 56.0170 %
|
||
|
||
||T1||/||T2|| : 0.8861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.464189 |
|
||
| 3 7 | 1 1 | 90 | | -0.464189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.498931 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.498931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.132639
|
||
|
||
Printed all double excitations greater than 0.149689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.5171 %
|
||
|
||
Double Excitation Contribution : 42.4829 %
|
||
|
||
||T1||/||T2|| : 1.1636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.534138 |
|
||
| 3 7 | 1 1 | 90 | | -0.534138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.433001 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.433001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.151680
|
||
|
||
Printed all double excitations greater than 0.130358
|
||
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= 0.976684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655687 17.842145
|
||
2 0.953018 25.932945
|
||
3 0.978917 26.637688
|
||
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= 0.978917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655678 17.841897
|
||
2 0.952952 25.931150
|
||
3 0.978843 26.635680
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.338156918024083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0443 %
|
||
|
||
Double Excitation Contribution : 4.9557 %
|
||
|
||
||T1||/||T2|| : 4.3794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.919423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.125103 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050801 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.048953 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.048953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
Printed all single excitations greater than 0.194981
|
||
|
||
Printed all double excitations greater than 0.044523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.5089 %
|
||
|
||
Double Excitation Contribution : 47.4911 %
|
||
|
||
||T1||/||T2|| : 1.0515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.507548 |
|
||
| 3 7 | 1 1 | 90 | | -0.507548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.454588 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.454588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.144926
|
||
|
||
Printed all double excitations greater than 0.137828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.5684 %
|
||
|
||
Double Excitation Contribution : 50.4316 %
|
||
|
||
||T1||/||T2|| : 0.9914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.496038 |
|
||
| 3 7 | 1 1 | 90 | | -0.496038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.476231 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.476231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.140810
|
||
|
||
Printed all double excitations greater than 0.142030
|
||
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= 0.952952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655788 17.844911
|
||
2 0.953690 25.951220
|
||
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= 0.953690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655785 17.844830
|
||
2 0.953672 25.950733
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.363328278931306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0486 %
|
||
|
||
Double Excitation Contribution : 4.9514 %
|
||
|
||
||T1||/||T2|| : 4.3813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.919374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.125066 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050783 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.048849 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.048849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9318
|
||
|
||
Printed all single excitations greater than 0.194986
|
||
|
||
Printed all double excitations greater than 0.044504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.5161 %
|
||
|
||
Double Excitation Contribution : 44.4839 %
|
||
|
||
||T1||/||T2|| : 1.1171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.521999 |
|
||
| 3 7 | 1 1 | 90 | | -0.521999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.437931 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.437931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.149018
|
||
|
||
Printed all double excitations greater than 0.133393
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.655785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656962 17.876856
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.656962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656958 17.876747
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.660041792102504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0979 %
|
||
|
||
Double Excitation Contribution : 4.9021 %
|
||
|
||
||T1||/||T2|| : 4.4045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.195350 |
|
||
| 3 7 | 1 1 | 90 | | 0.195350 |
|
||
| 5 1 | 1 3 | 29 | | 0.918815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.124586 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050559 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.047740 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.047740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.195036
|
||
|
||
Printed all double excitations greater than 0.044281
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
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= 0.794901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4136613618 11.2562982495
|
||
2 0.6485386345 17.6476339590
|
||
3 0.6519981057 17.7417709585
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.903338829769638
|
||
@@ 5 2 -198.668461557075545
|
||
@@ 5 3 -198.665002085892667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1353 % / 0.5368 %
|
||
|
||
||T1||/||T2|| : 12.1561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.972528 |
|
||
| 5 1 | 2 3 | 30 | | -0.199722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004143 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009911 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012285 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008005 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004998 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004439 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008628 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008628 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003892 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014036 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005577 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005246 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005246 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015945 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007832 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005946 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007342 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007342 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011727 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006451 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003765 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003765 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010678 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008251 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007045 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004262 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009596 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005448 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004511 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004953 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006547 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008163 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003490 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004091 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003797 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006291 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003797 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006291 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004511 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004953 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004203 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006547 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008163 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003490 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004091 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003438 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005705 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006513 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004110 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003862 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004937 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003564 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004426 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003598 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003862 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004937 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003564 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004426 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003598 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003437 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007352 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003904 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005434 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003788 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003690 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004648 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004665 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003660 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003489 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009154 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011735 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003904 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005434 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003788 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003690 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004648 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004665 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003660 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003489 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009154 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011735 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003321 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003321 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009053 |
|
||
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003342 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004582 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004140 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010518 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005748 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003470 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.008759 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004996 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006326 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006943 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004640 |
|
||
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003426 |
|
||
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003426 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003321 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003321 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009053 |
|
||
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003342 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004582 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004140 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010518 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005748 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003470 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.008759 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004996 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006326 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006943 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004640 |
|
||
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003426 |
|
||
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199327
|
||
|
||
|
||
Printed all double excitations greater than 0.003279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1339 % / 98.9069 %
|
||
|
||
||T1||/||T2|| : 0.0984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.063025 |
|
||
| 3 7 | 1 1 | 90 | | -0.063025 |
|
||
| 6 2 | 1 1 | 43 | | -0.023797 |
|
||
| 7 3 | 1 1 | 50 | | 0.023797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.685106 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.685106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.019588
|
||
|
||
|
||
Printed all double excitations greater than 0.199038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1274 % / 98.4257 %
|
||
|
||
||T1||/||T2|| : 0.1212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.069424 |
|
||
| 3 7 | 1 1 | 90 | | -0.069424 |
|
||
| 5 1 | 1 2 | 15 | | -0.026974 |
|
||
| 5 1 | 1 3 | 29 | | -0.050469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.683315 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.683315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.024058
|
||
|
||
|
||
Printed all double excitations greater than 0.198548
|
||
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= 0.651998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413862 11.261745
|
||
2 0.651635 17.731900
|
||
3 0.655073 17.825439
|
||
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= 0.655073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413858 11.261662
|
||
2 0.651571 17.730155
|
||
3 0.655009 17.823711
|
||
|
||
Converged root to diff. 0.000063 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.661990834762719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1351 % / 0.5352 %
|
||
|
||
||T1||/||T2|| : 12.1737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.972539 |
|
||
| 5 1 | 2 3 | 30 | | -0.199700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004141 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009894 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012263 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008002 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004996 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004435 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008619 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008619 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003887 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014026 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005570 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005241 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005241 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015895 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007819 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005945 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007324 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007324 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011713 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006440 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003758 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003758 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010665 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008248 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007042 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004261 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009582 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005442 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004500 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004948 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006529 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008142 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003483 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004083 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003798 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006288 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003798 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006288 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004500 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004948 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004198 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006529 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008142 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003483 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004083 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003433 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005705 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006504 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004100 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003863 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004937 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003557 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004422 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003602 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003863 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004937 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003557 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004422 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003602 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003434 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007347 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003894 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005426 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003790 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003691 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004652 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004663 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003658 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003489 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009138 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011719 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003894 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005426 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003790 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003691 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004652 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004663 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003658 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003489 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009138 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011719 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003320 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003320 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009028 |
|
||
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003336 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004575 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004137 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010488 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005733 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003468 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.008645 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004961 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006311 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006935 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004635 |
|
||
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003418 |
|
||
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003418 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003320 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003320 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009028 |
|
||
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003336 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004575 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004137 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010488 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005733 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003468 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.008645 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004961 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006311 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006935 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004635 |
|
||
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003418 |
|
||
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1338 % / 98.8820 %
|
||
|
||
||T1||/||T2|| : 0.0997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.063960 |
|
||
| 3 7 | 1 1 | 90 | | -0.063960 |
|
||
| 6 2 | 1 1 | 43 | | -0.023915 |
|
||
| 7 3 | 1 1 | 50 | | 0.023915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.684986 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.684986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.019842
|
||
|
||
|
||
Printed all double excitations greater than 0.199013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1272 % / 98.3972 %
|
||
|
||
||T1||/||T2|| : 0.1224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.070536 |
|
||
| 3 7 | 1 1 | 90 | | -0.070536 |
|
||
| 5 1 | 1 2 | 15 | | -0.027340 |
|
||
| 5 1 | 1 3 | 29 | | -0.049982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.683182 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.683182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.024295
|
||
|
||
|
||
Printed all double excitations greater than 0.198519
|
||
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= 0.651571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413862 11.261756
|
||
2 0.651644 17.732142
|
||
|
||
Converged root to diff. -0.000073 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.665355949538053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1351 % / 0.5352 %
|
||
|
||
||T1||/||T2|| : 12.1737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.972539 |
|
||
| 5 1 | 2 3 | 30 | | -0.199700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004141 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009894 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012263 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008002 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004996 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004435 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008619 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008619 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003887 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014026 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005570 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005241 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005241 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015895 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007819 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005945 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007324 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007324 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011713 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006440 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003758 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003758 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010665 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008248 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007042 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004261 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009582 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005442 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004500 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004948 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006529 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008142 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003483 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004083 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003798 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006288 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003798 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006288 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004500 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004948 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004198 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006529 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008142 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003483 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004083 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003433 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005705 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006504 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004100 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003863 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004937 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003557 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004422 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003602 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003863 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004937 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003557 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004422 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003602 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003434 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007347 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003894 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005426 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003790 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003691 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004652 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004663 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003658 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003489 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009138 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011719 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003894 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005426 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003790 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003691 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004652 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004663 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003658 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003489 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009138 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011719 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003320 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003320 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009028 |
|
||
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003336 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004575 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004137 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010488 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005733 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003468 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.008645 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004961 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006311 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006935 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004635 |
|
||
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003418 |
|
||
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003418 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003320 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003320 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009028 |
|
||
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003336 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004575 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004137 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010488 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005733 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003468 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.008645 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004961 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006311 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006935 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004635 |
|
||
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003418 |
|
||
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1338 % / 98.8820 %
|
||
|
||
||T1||/||T2|| : 0.0997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.063960 |
|
||
| 3 7 | 1 1 | 90 | | -0.063960 |
|
||
| 6 2 | 1 1 | 43 | | -0.023915 |
|
||
| 7 3 | 1 1 | 50 | | 0.023915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.684986 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.684986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.019842
|
||
|
||
|
||
Printed all double excitations greater than 0.199013
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.413862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414174 11.270257
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414174 11.270249
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.902826148204156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1347 % / 0.5326 %
|
||
|
||
||T1||/||T2|| : 12.2008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.972555 |
|
||
| 5 1 | 2 3 | 30 | | -0.199661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004139 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009865 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012228 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.007996 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004990 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004429 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008605 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008605 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003880 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014008 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005558 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005233 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005233 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015806 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007798 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005941 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007298 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007298 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011685 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006425 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003749 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003749 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010644 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008243 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007036 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004259 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009559 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005434 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004482 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004940 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006502 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008111 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003473 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004074 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003797 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006285 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003797 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006285 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004482 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004940 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004192 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006502 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008111 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003473 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004074 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003424 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005702 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006489 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004087 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003864 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004936 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003547 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004418 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003605 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003864 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004936 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003547 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004418 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003605 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003432 |
|
||
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003274 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007344 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003880 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005415 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003791 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003690 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004656 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004660 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003655 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003487 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009112 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011697 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003880 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005415 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003791 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003690 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004656 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004660 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003655 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003487 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009112 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011697 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003318 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003318 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008979 |
|
||
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003323 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004566 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004132 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010433 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005709 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003467 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.008535 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004911 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006287 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006924 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004629 |
|
||
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003403 |
|
||
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003403 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003318 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003318 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008979 |
|
||
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003323 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004566 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004132 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010433 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005709 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003467 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.008535 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004911 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006287 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006924 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004629 |
|
||
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003403 |
|
||
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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= 1.029349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4379116877 11.9161831828
|
||
2 0.8370804218 22.7781169734
|
||
3 0.8938561113 24.3230620739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.879088503943223
|
||
@@ 6 2 -198.479919769755440
|
||
@@ 6 3 -198.423144080265928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4183 %
|
||
|
||
Double Excitation Contribution : 13.5817 %
|
||
|
||
||T1||/||T2|| : 2.5225
|
||
|
||
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 | 22 | | 0.914730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.302534 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.079192 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.074085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.185923
|
||
|
||
Printed all double excitations greater than 0.073707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2641 %
|
||
|
||
Double Excitation Contribution : 5.7359 %
|
||
|
||
||T1||/||T2|| : 4.0539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.961248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.113755 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.052664 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.048954 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061081 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055613 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.060714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194179
|
||
|
||
Printed all double excitations greater than 0.047900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2303 %
|
||
|
||
Double Excitation Contribution : 90.7697 %
|
||
|
||
||T1||/||T2|| : 0.3189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.112065 |
|
||
| 5 2 | 1 1 | 22 | | 0.268573 |
|
||
| 5 2 | 2 1 | 23 | | -0.062006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.900152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
Printed all single excitations greater than 0.060763
|
||
|
||
Printed all double excitations greater than 0.190546
|
||
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= 0.893856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438282 11.926259
|
||
2 0.836954 22.774674
|
||
3 0.897662 24.426631
|
||
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= 0.897662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438273 11.926010
|
||
2 0.836961 22.774878
|
||
3 0.897558 24.423799
|
||
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= 0.897558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438273 11.926017
|
||
2 0.836961 22.774873
|
||
3 0.897561 24.423877
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.419439217543925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5836 %
|
||
|
||
Double Excitation Contribution : 13.4164 %
|
||
|
||
||T1||/||T2|| : 2.5404
|
||
|
||
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 | 22 | | 0.915636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.300143 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.078870 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.186101
|
||
|
||
Printed all double excitations greater than 0.073257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3220 %
|
||
|
||
Double Excitation Contribution : 5.6780 %
|
||
|
||
||T1||/||T2|| : 4.0758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.961551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.113020 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.052337 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.048815 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060736 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055242 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.060413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194239
|
||
|
||
Printed all double excitations greater than 0.047657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2477 %
|
||
|
||
Double Excitation Contribution : 90.7523 %
|
||
|
||
||T1||/||T2|| : 0.3192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.115200 |
|
||
| 5 2 | 1 1 | 22 | | 0.267334 |
|
||
| 5 2 | 2 1 | 23 | | -0.062912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.899808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.060820
|
||
|
||
Printed all double excitations greater than 0.190528
|
||
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= 0.836961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438432 11.930346
|
||
2 0.836907 22.773404
|
||
|
||
Converged root to diff. 0.000054 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.480092982046955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9303 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 | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.916030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.299100 |
|
||
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.073126 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.078748 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
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 : 22.7734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3446 %
|
||
|
||
Double Excitation Contribution : 5.6554 %
|
||
|
||
||T1||/||T2|| : 4.0844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.961669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.112732 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.052198 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.048762 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060599 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055096 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.060291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.194262
|
||
|
||
Printed all double excitations greater than 0.047562
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439413 11.957033
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439411 11.956977
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.877589373751789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0700 %
|
||
|
||
Double Excitation Contribution : 12.9300 %
|
||
|
||
||T1||/||T2|| : 2.5950
|
||
|
||
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 | 22 | | 0.918302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.293015 |
|
||
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.072896 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.077922 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.186623
|
||
|
||
Printed all double excitations greater than 0.071917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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= 0.974891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4071245042 11.0784213054
|
||
2 0.8128004599 22.1174256003
|
||
3 0.8239243671 22.4201225122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.909875687385693
|
||
@@ 6 2 -198.504199731701334
|
||
@@ 6 3 -198.493075824531275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 2.3576 %
|
||
|
||
||T1||/||T2|| : 6.1757
|
||
|
||
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 | 22 | | 0.968601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.118684 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037267 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.035444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.197429
|
||
|
||
|
||
Printed all double excitations greater than 0.031968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7518 % / 11.9595 %
|
||
|
||
||T1||/||T2|| : 2.6205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.905147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.317652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.186857
|
||
|
||
|
||
Printed all double excitations greater than 0.071306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.9131 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5975 % / 40.4894 %
|
||
|
||
||T1||/||T2|| : 1.1730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.699917 |
|
||
| 5 2 | 1 1 | 22 | | 0.236415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.594791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.152201
|
||
|
||
|
||
Printed all double excitations greater than 0.129749
|
||
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= 0.823924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407397 11.085830
|
||
2 0.813720 22.142434
|
||
3 0.827331 22.512816
|
||
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= 0.827331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407396 11.085816
|
||
2 0.813713 22.142269
|
||
3 0.827255 22.510764
|
||
|
||
Converged root to diff. 0.000075 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.489744794779597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1969 % / 2.3221 %
|
||
|
||
||T1||/||T2|| : 6.2209
|
||
|
||
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 | 22 | | 0.968823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.117422 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037082 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.035275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.197465
|
||
|
||
|
||
Printed all double excitations greater than 0.031742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6243 % / 6.7816 %
|
||
|
||
||T1||/||T2|| : 3.5359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.939591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.229699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.192452
|
||
|
||
|
||
Printed all double excitations greater than 0.054428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.6105 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9760 % / 55.4136 %
|
||
|
||
||T1||/||T2|| : 0.8617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.556363 |
|
||
| 5 2 | 1 1 | 22 | | 0.278892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.700147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9368
|
||
|
||
|
||
Printed all single excitations greater than 0.130553
|
||
|
||
|
||
Printed all double excitations greater than 0.151512
|
||
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= 0.813713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407401 11.085954
|
||
2 0.813760 22.143523
|
||
|
||
Converged root to diff. -0.000046 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.503240656885765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1970 % / 2.3197 %
|
||
|
||
||T1||/||T2|| : 6.2237
|
||
|
||
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 | 22 | | 0.968835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.117319 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037078 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.035284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.197467
|
||
|
||
|
||
Printed all double excitations greater than 0.031728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6170 % / 6.4822 %
|
||
|
||
||T1||/||T2|| : 3.6175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.941559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.223534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.192770
|
||
|
||
|
||
Printed all double excitations greater than 0.053289
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408092 11.104758
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408093 11.104767
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.908907494020951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1959 % / 2.2380 %
|
||
|
||
||T1||/||T2|| : 6.3314
|
||
|
||
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 | 22 | | 0.969345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.114389 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.036637 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197551
|
||
|
||
|
||
Printed all double excitations greater than 0.031202
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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= 1.029349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4379116877 11.9161831828
|
||
2 0.8370804218 22.7781169734
|
||
3 0.8938561113 24.3230620739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.879088503943223
|
||
@@ 7 2 -198.479919769755412
|
||
@@ 7 3 -198.423144080265928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4183 %
|
||
|
||
Double Excitation Contribution : 13.5817 %
|
||
|
||
||T1||/||T2|| : 2.5225
|
||
|
||
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 | 25 | | 0.914730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.302534 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.079192 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.074085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.185923
|
||
|
||
Printed all double excitations greater than 0.073707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2641 %
|
||
|
||
Double Excitation Contribution : 5.7359 %
|
||
|
||
||T1||/||T2|| : 4.0539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.961248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.113755 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.052664 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.048954 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061081 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.060714 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194179
|
||
|
||
Printed all double excitations greater than 0.047900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2303 %
|
||
|
||
Double Excitation Contribution : 90.7697 %
|
||
|
||
||T1||/||T2|| : 0.3189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.112065 |
|
||
| 5 3 | 1 1 | 25 | | 0.268573 |
|
||
| 5 3 | 2 1 | 26 | | -0.062006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.900152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
Printed all single excitations greater than 0.060763
|
||
|
||
Printed all double excitations greater than 0.190546
|
||
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= 0.893856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438282 11.926259
|
||
2 0.836954 22.774674
|
||
3 0.897662 24.426631
|
||
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= 0.897662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438273 11.926010
|
||
2 0.836961 22.774878
|
||
3 0.897558 24.423799
|
||
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= 0.897558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438273 11.926017
|
||
2 0.836961 22.774873
|
||
3 0.897561 24.423877
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.419439217543925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5836 %
|
||
|
||
Double Excitation Contribution : 13.4164 %
|
||
|
||
||T1||/||T2|| : 2.5404
|
||
|
||
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 | 25 | | 0.915636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.300143 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.078870 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.186101
|
||
|
||
Printed all double excitations greater than 0.073257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3220 %
|
||
|
||
Double Excitation Contribution : 5.6780 %
|
||
|
||
||T1||/||T2|| : 4.0758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.961551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.113020 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.052337 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.048815 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060736 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.060413 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194239
|
||
|
||
Printed all double excitations greater than 0.047657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2477 %
|
||
|
||
Double Excitation Contribution : 90.7523 %
|
||
|
||
||T1||/||T2|| : 0.3192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.115200 |
|
||
| 5 3 | 1 1 | 25 | | 0.267334 |
|
||
| 5 3 | 2 1 | 26 | | -0.062912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.899808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.060820
|
||
|
||
Printed all double excitations greater than 0.190528
|
||
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= 0.836961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438432 11.930346
|
||
2 0.836907 22.773404
|
||
|
||
Converged root to diff. 0.000054 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.480092982046955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9303 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 | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.916030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.299100 |
|
||
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.073126 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.078748 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
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 : 22.7734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3446 %
|
||
|
||
Double Excitation Contribution : 5.6554 %
|
||
|
||
||T1||/||T2|| : 4.0844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.961669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.112732 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.052198 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.048762 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060599 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.060291 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.194262
|
||
|
||
Printed all double excitations greater than 0.047562
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439413 11.957033
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439411 11.956977
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.877589373751789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0700 %
|
||
|
||
Double Excitation Contribution : 12.9300 %
|
||
|
||
||T1||/||T2|| : 2.5950
|
||
|
||
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 | 25 | | 0.918302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.293015 |
|
||
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.072896 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.077922 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.186623
|
||
|
||
Printed all double excitations greater than 0.071917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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= 0.974891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4071245042 11.0784213054
|
||
2 0.8128004599 22.1174256003
|
||
3 0.8239243671 22.4201225122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.909875687385693
|
||
@@ 7 2 -198.504199731701306
|
||
@@ 7 3 -198.493075824531246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 2.3576 %
|
||
|
||
||T1||/||T2|| : 6.1757
|
||
|
||
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 | 25 | | 0.968601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.118684 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037267 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.035444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.197429
|
||
|
||
|
||
Printed all double excitations greater than 0.031968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7518 % / 11.9595 %
|
||
|
||
||T1||/||T2|| : 2.6205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.905147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.317652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.186857
|
||
|
||
|
||
Printed all double excitations greater than 0.071306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.9131 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5975 % / 40.4894 %
|
||
|
||
||T1||/||T2|| : 1.1730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.699917 |
|
||
| 5 3 | 1 1 | 25 | | 0.236415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.594791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.152201
|
||
|
||
|
||
Printed all double excitations greater than 0.129749
|
||
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= 0.823924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407397 11.085830
|
||
2 0.813720 22.142434
|
||
3 0.827331 22.512816
|
||
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= 0.827331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407396 11.085816
|
||
2 0.813713 22.142269
|
||
3 0.827255 22.510764
|
||
|
||
Converged root to diff. 0.000075 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.489744794779568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1969 % / 2.3221 %
|
||
|
||
||T1||/||T2|| : 6.2209
|
||
|
||
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 | 25 | | 0.968823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.117422 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037082 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.035275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.197465
|
||
|
||
|
||
Printed all double excitations greater than 0.031742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6243 % / 6.7816 %
|
||
|
||
||T1||/||T2|| : 3.5359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.939591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.229699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.192452
|
||
|
||
|
||
Printed all double excitations greater than 0.054428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.6105 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9760 % / 55.4136 %
|
||
|
||
||T1||/||T2|| : 0.8617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.556363 |
|
||
| 5 3 | 1 1 | 25 | | 0.278892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.700147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9368
|
||
|
||
|
||
Printed all single excitations greater than 0.130553
|
||
|
||
|
||
Printed all double excitations greater than 0.151512
|
||
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= 0.813713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407401 11.085954
|
||
2 0.813760 22.143523
|
||
|
||
Converged root to diff. -0.000046 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.503240656885737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1970 % / 2.3197 %
|
||
|
||
||T1||/||T2|| : 6.2237
|
||
|
||
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 | 25 | | 0.968835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.117319 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037078 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.035284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.197467
|
||
|
||
|
||
Printed all double excitations greater than 0.031728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6170 % / 6.4822 %
|
||
|
||
||T1||/||T2|| : 3.6175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.941559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.223534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.192770
|
||
|
||
|
||
Printed all double excitations greater than 0.053289
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408092 11.104758
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408093 11.104767
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.908907494020951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1959 % / 2.2380 %
|
||
|
||
||T1||/||T2|| : 6.3314
|
||
|
||
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 | 25 | | 0.969345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.114389 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.036637 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197551
|
||
|
||
|
||
Printed all double excitations greater than 0.031202
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
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= 0.965817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6404877725 17.4285588580
|
||
2 0.9533318939 25.9414804433
|
||
3 0.9651376875 26.2627324296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.676512419143307
|
||
@@ 8 2 -198.363668297740446
|
||
@@ 8 3 -198.351862504113285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2147 %
|
||
|
||
Double Excitation Contribution : 99.7853 %
|
||
|
||
||T1||/||T2|| : 0.0464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.029331 |
|
||
| 3 6 | 1 1 | 30 | | 0.029331 |
|
||
| 6 3 | 1 1 | 17 | | 0.012338 |
|
||
| 7 2 | 1 1 | 10 | | -0.012338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688157 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.688157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.009267
|
||
|
||
Printed all double excitations greater than 0.199785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.0432 %
|
||
|
||
Double Excitation Contribution : 45.9568 %
|
||
|
||
||T1||/||T2|| : 1.0844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.514974 |
|
||
| 3 6 | 1 1 | 30 | | 0.514974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.446166 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.446166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.147028
|
||
|
||
Printed all double excitations greater than 0.135583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0964 %
|
||
|
||
Double Excitation Contribution : 4.9036 %
|
||
|
||
||T1||/||T2|| : 4.4038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.684411 |
|
||
| 3 6 | 1 1 | 30 | | -0.684411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.080658 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.080658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195035
|
||
|
||
Printed all double excitations greater than 0.044288
|
||
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= 0.965138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640504 17.429000
|
||
2 0.953349 25.941951
|
||
3 0.965137 26.262704
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.351863553848744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2147 %
|
||
|
||
Double Excitation Contribution : 99.7853 %
|
||
|
||
||T1||/||T2|| : 0.0464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.029333 |
|
||
| 3 6 | 1 1 | 30 | | 0.029333 |
|
||
| 6 3 | 1 1 | 17 | | 0.012337 |
|
||
| 7 2 | 1 1 | 10 | | -0.012337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688157 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.688157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.009267
|
||
|
||
Printed all double excitations greater than 0.199785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.0432 %
|
||
|
||
Double Excitation Contribution : 45.9568 %
|
||
|
||
||T1||/||T2|| : 1.0844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.514974 |
|
||
| 3 6 | 1 1 | 30 | | 0.514974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.446166 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.446166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.147028
|
||
|
||
Printed all double excitations greater than 0.135583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0964 %
|
||
|
||
Double Excitation Contribution : 4.9036 %
|
||
|
||
||T1||/||T2|| : 4.4038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.684411 |
|
||
| 3 6 | 1 1 | 30 | | -0.684411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.080658 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.080658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195035
|
||
|
||
Printed all double excitations greater than 0.044288
|
||
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= 0.953349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640785 17.436646
|
||
2 0.953680 25.950946
|
||
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= 0.953680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640777 17.436432
|
||
2 0.953672 25.950727
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.363328479071356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2150 %
|
||
|
||
Double Excitation Contribution : 99.7850 %
|
||
|
||
||T1||/||T2|| : 0.0464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.029351 |
|
||
| 3 6 | 1 1 | 30 | | 0.029351 |
|
||
| 6 3 | 1 1 | 17 | | 0.012347 |
|
||
| 7 2 | 1 1 | 10 | | -0.012347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688154 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.688154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.009273
|
||
|
||
Printed all double excitations greater than 0.199785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.4677 %
|
||
|
||
Double Excitation Contribution : 44.5323 %
|
||
|
||
||T1||/||T2|| : 1.1160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.521769 |
|
||
| 3 6 | 1 1 | 30 | | 0.521769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.438211 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.438211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.148953
|
||
|
||
Printed all double excitations greater than 0.133465
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.640777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647806 17.627694
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647656 17.623625
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647660 17.623712
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.669340679708512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2276 %
|
||
|
||
Double Excitation Contribution : 99.7724 %
|
||
|
||
||T1||/||T2|| : 0.0478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.030334 |
|
||
| 3 6 | 1 1 | 30 | | 0.030334 |
|
||
| 6 3 | 1 1 | 17 | | 0.012512 |
|
||
| 7 2 | 1 1 | 10 | | -0.012512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688031 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.688031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.009541
|
||
|
||
Printed all double excitations greater than 0.199772
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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= 0.963770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6446650795 17.5422291637
|
||
2 0.8751368496 23.8136850507
|
||
3 0.9407644489 25.5995028704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.672335112143912
|
||
@@ 8 2 -198.441863342000090
|
||
@@ 8 3 -198.376235742687015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1343 % / 98.9378 %
|
||
|
||
||T1||/||T2|| : 0.0968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.061837 |
|
||
| 3 6 | 1 1 | 30 | | -0.061837 |
|
||
| 6 3 | 1 1 | 17 | | 0.023639 |
|
||
| 7 2 | 1 1 | 10 | | 0.023639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.685257 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.685257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.019265
|
||
|
||
|
||
Printed all double excitations greater than 0.199070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.5718 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1952 % / 91.2330 %
|
||
|
||
||T1||/||T2|| : 0.3062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.198613 |
|
||
| 3 6 | 1 1 | 30 | | -0.198613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.654223 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.654223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.058555
|
||
|
||
|
||
Printed all double excitations greater than 0.191236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4380 % / 1.1562 %
|
||
|
||
||T1||/||T2|| : 7.8566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.691864 |
|
||
| 3 6 | 1 1 | 30 | | 0.691864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.040059 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.040059 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032294 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025252
|
||
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= 0.940764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.645207 17.556977
|
||
2 0.876591 23.853255
|
||
3 0.940751 25.599138
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.376249164138898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1343 % / 98.9337 %
|
||
|
||
||T1||/||T2|| : 0.0970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.062000 |
|
||
| 3 6 | 1 1 | 30 | | -0.062000 |
|
||
| 6 3 | 1 1 | 17 | | 0.023652 |
|
||
| 7 2 | 1 1 | 10 | | 0.023652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.685239 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.685239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.019309
|
||
|
||
|
||
Printed all double excitations greater than 0.199066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1962 % / 90.9290 %
|
||
|
||
||T1||/||T2|| : 0.3121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.202249 |
|
||
| 3 6 | 1 1 | 30 | | -0.202249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.653025 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.653025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.059581
|
||
|
||
|
||
Printed all double excitations greater than 0.190919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4374 % / 1.1551 %
|
||
|
||
||T1||/||T2|| : 7.8611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.691876 |
|
||
| 3 6 | 1 1 | 30 | | 0.691876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.040031 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.040031 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032266 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198401
|
||
|
||
|
||
Printed all double excitations greater than 0.025238
|
||
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= 0.876591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646695 17.597474
|
||
2 0.880534 23.960547
|
||
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= 0.880534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646606 17.595047
|
||
2 0.880297 23.954101
|
||
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= 0.880297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646611 17.595193
|
||
2 0.880310 23.954453
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.436690202026369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1341 % / 98.9223 %
|
||
|
||
||T1||/||T2|| : 0.0976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.062431 |
|
||
| 3 6 | 1 1 | 30 | | -0.062431 |
|
||
| 6 3 | 1 1 | 17 | | 0.023738 |
|
||
| 7 2 | 1 1 | 10 | | 0.023738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.685178 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.685178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.019428
|
||
|
||
|
||
Printed all double excitations greater than 0.199054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1992 % / 90.0868 %
|
||
|
||
||T1||/||T2|| : 0.3280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.212000 |
|
||
| 3 6 | 1 1 | 30 | | -0.212000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.649710 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.649710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.062335
|
||
|
||
|
||
Printed all double excitations greater than 0.190038
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.646611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651749 17.734994
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.651749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651642 17.732083
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.651642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651644 17.732144
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.665355874412995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1338 % / 98.8811 %
|
||
|
||
||T1||/||T2|| : 0.0997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.063991 |
|
||
| 3 6 | 1 1 | 30 | | -0.063991 |
|
||
| 6 3 | 1 1 | 17 | | 0.023929 |
|
||
| 7 2 | 1 1 | 10 | | 0.023929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.684981 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.684981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.019851
|
||
|
||
|
||
Printed all double excitations greater than 0.199012
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7550796251
|
||
Total MP2 energy: -199.2969321603
|
||
Total CC2 energy: -199.3023333656
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0543495 | 28.69031 | 231402.976 | 94.04 |
|
||
| ^1Ag | 2 | 1.1031589 | 30.01848 | 242115.401 | 96.89 |
|
||
| ^1Ag | 3 | 1.1224624 | 30.54376 | 246352.022 | 96.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9647112 | 26.25113 | 211729.630 | 98.94 |
|
||
| ^3Ag | 2 | 1.0187072 | 27.72043 | 223580.376 | 99.22 |
|
||
| ^3Ag | 3 | 1.0673675 | 29.04455 | 234260.080 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2680569 | 7.29420 | 58831.685 | 96.63 |
|
||
| ^1B3u | 2 | 0.9174174 | 24.96420 | 201349.836 | 95.27 |
|
||
| ^1B3u | 3 | 1.0302713 | 28.03511 | 226118.416 | 94.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2142149 | 5.82908 | 47014.731 | 98.99 |
|
||
| ^3B3u | 2 | 0.8949843 | 24.35376 | 196426.355 | 98.51 |
|
||
| ^3B3u | 3 | 1.0040912 | 27.32271 | 220372.545 | 97.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2680569 | 7.29420 | 58831.685 | 96.63 |
|
||
| ^1B2u | 2 | 0.9174174 | 24.96420 | 201349.836 | 95.27 |
|
||
| ^1B2u | 3 | 1.0302713 | 28.03511 | 226118.416 | 94.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2142149 | 5.82908 | 47014.731 | 98.99 |
|
||
| ^3B2u | 2 | 0.8949843 | 24.35376 | 196426.355 | 98.51 |
|
||
| ^3B2u | 3 | 1.0040912 | 27.32271 | 220372.545 | 97.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0990874 | 29.90769 | 241221.799 | 96.99 |
|
||
| ^1B1g | 2 | 1.1031589 | 30.01848 | 242115.390 | 96.57 |
|
||
| ^1B1g | 3 | 1.1544491 | 31.41416 | 253372.281 | 93.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0673669 | 29.04453 | 234259.964 | 99.15 |
|
||
| ^3B1g | 2 | 1.0999749 | 29.93184 | 241416.583 | 98.85 |
|
||
| ^3B1g | 3 | 1.1480793 | 31.24083 | 251974.270 | 97.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6670723 | 18.15196 | 146405.443 | 96.97 |
|
||
| ^1B1u | 2 | 0.9592388 | 26.10222 | 210528.583 | 96.04 |
|
||
| ^1B1u | 3 | 1.0354204 | 28.17522 | 227248.514 | 94.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4237351 | 11.53042 | 92999.094 | 99.49 |
|
||
| ^3B1u | 2 | 0.8988087 | 24.45783 | 197265.714 | 98.88 |
|
||
| ^3B1u | 3 | 0.9352622 | 25.44978 | 205266.330 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4612594 | 12.55151 | 101234.731 | 95.31 |
|
||
| ^1B2g | 2 | 0.8293756 | 22.56846 | 182026.906 | 95.68 |
|
||
| ^1B2g | 3 | 1.0425154 | 28.36829 | 228805.680 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4182190 | 11.38032 | 91788.455 | 98.78 |
|
||
| ^3B2g | 2 | 0.8094612 | 22.02656 | 177656.193 | 98.49 |
|
||
| ^3B2g | 3 | 1.0321792 | 28.08702 | 226537.137 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4612594 | 12.55151 | 101234.731 | 95.31 |
|
||
| ^1B3g | 2 | 0.8293756 | 22.56846 | 182026.906 | 95.68 |
|
||
| ^1B3g | 3 | 1.0425154 | 28.36829 | 228805.680 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4182190 | 11.38032 | 91788.455 | 98.78 |
|
||
| ^3B3g | 2 | 0.8094612 | 22.02656 | 177656.193 | 98.49 |
|
||
| ^3B3g | 3 | 1.0321792 | 28.08702 | 226537.137 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9585421 | 26.08326 | 210375.664 | 96.21 |
|
||
| ^1Au | 2 | 0.9592381 | 26.10220 | 210528.422 | 96.04 |
|
||
| ^1Au | 3 | 1.2966568 | 35.28383 | 284583.276 | 94.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9352629 | 25.44980 | 205266.488 | 98.64 |
|
||
| ^3Au | 2 | 0.9591516 | 26.09984 | 210509.451 | 98.48 |
|
||
| ^3Au | 3 | 1.2829528 | 34.91092 | 281575.579 | 97.58 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.2479838192
|
||
2 ^1Ag -198.1991744164
|
||
3 ^1Ag -198.1798709543
|
||
1 ^3Ag -198.3376221775
|
||
2 ^3Ag -198.2836262090
|
||
3 ^3Ag -198.2349658943
|
||
1 ^1B3u -199.0342764827
|
||
2 ^1B3u -198.3849160004
|
||
3 ^1B3u -198.2720620450
|
||
1 ^3B3u -199.0881184883
|
||
2 ^3B3u -198.4073490303
|
||
3 ^3B3u -198.2982421588
|
||
1 ^1B2u -199.0342764827
|
||
2 ^1B2u -198.3849160004
|
||
3 ^1B2u -198.2720620450
|
||
1 ^3B2u -199.0881184883
|
||
2 ^3B2u -198.4073490303
|
||
3 ^3B2u -198.2982421588
|
||
1 ^1B1g -198.2032459705
|
||
2 ^1B1g -198.1991744692
|
||
3 ^1B1g -198.1478842977
|
||
1 ^3B1g -198.2349664256
|
||
2 ^3B1g -198.2023584669
|
||
3 ^3B1g -198.1542541057
|
||
1 ^1B1u -198.6352610765
|
||
2 ^1B1u -198.3430945543
|
||
3 ^1B1u -198.2669129397
|
||
1 ^3B1u -198.8785983128
|
||
2 ^3B1u -198.4035246298
|
||
3 ^3B1u -198.3670711419
|
||
1 ^1B2g -198.8410739883
|
||
2 ^1B2g -198.4729577494
|
||
3 ^1B2g -198.2598179722
|
||
1 ^3B2g -198.8841143890
|
||
2 ^3B2g -198.4928721837
|
||
3 ^3B2g -198.2701542134
|
||
1 ^1B3g -198.8410739883
|
||
2 ^1B3g -198.4729577494
|
||
3 ^1B3g -198.2598179722
|
||
1 ^3B3g -198.8841143890
|
||
2 ^3B3g -198.4928721837
|
||
3 ^3B3g -198.2701542134
|
||
1 ^1Au -198.3437913023
|
||
2 ^1Au -198.3430952875
|
||
3 ^1Au -198.0056765393
|
||
1 ^3Au -198.3670704192
|
||
2 ^3Au -198.3431817254
|
||
3 ^3Au -198.0193806153
|
||
|
||
|
||
Total SCF energy: -198.7550796251
|
||
Total RSTAR energy: -199.3023333656
|
||
Total CCSD energy: -199.3012914626
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7128371 | 19.39728 | 156449.650 | 0.46 |
|
||
| ^1Ag | 2 | 0.7221367 | 19.65034 | 158490.680 | 1.92 |
|
||
| ^1Ag | 3 | 1.0181083 | 27.70414 | 223448.951 | 85.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9543549 | 25.96932 | 209456.695 | 98.50 |
|
||
| ^3Ag | 2 | 1.0132080 | 27.57079 | 222373.445 | 99.11 |
|
||
| ^3Ag | 3 | 1.0649409 | 28.97852 | 233727.517 | 99.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2656657 | 7.22913 | 58306.888 | 95.53 |
|
||
| ^1B3u | 2 | 0.9242435 | 25.14995 | 202848.008 | 94.95 |
|
||
| ^1B3u | 3 | 1.0415468 | 28.34193 | 228593.101 | 92.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2110924 | 5.74412 | 46329.425 | 98.84 |
|
||
| ^3B3u | 2 | 0.8982604 | 24.44291 | 197145.367 | 98.56 |
|
||
| ^3B3u | 3 | 1.0155587 | 27.63476 | 222889.366 | 97.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2656657 | 7.22913 | 58306.888 | 95.53 |
|
||
| ^1B2u | 2 | 0.9242435 | 25.14995 | 202848.008 | 94.95 |
|
||
| ^1B2u | 3 | 1.0415468 | 28.34193 | 228593.101 | 92.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2110924 | 5.74412 | 46329.425 | 98.84 |
|
||
| ^3B2u | 2 | 0.8982604 | 24.44291 | 197145.367 | 98.56 |
|
||
| ^3B2u | 3 | 1.0155587 | 27.63476 | 222889.366 | 97.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7128373 | 19.39729 | 156449.701 | 0.24 |
|
||
| ^1B1g | 2 | 1.0992772 | 29.91286 | 241263.464 | 96.98 |
|
||
| ^1B1g | 3 | 1.1034264 | 30.02576 | 242174.102 | 96.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6934629 | 18.87009 | 152197.517 | 0.91 |
|
||
| ^3B1g | 2 | 1.0649396 | 28.97848 | 233727.219 | 99.13 |
|
||
| ^3B1g | 3 | 1.0982381 | 29.88458 | 241035.403 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6641251 | 18.07176 | 145758.601 | 95.86 |
|
||
| ^1B1u | 2 | 0.9649224 | 26.25687 | 211775.991 | 95.85 |
|
||
| ^1B1u | 3 | 1.0488960 | 28.54191 | 230206.052 | 93.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4123534 | 11.22071 | 90501.109 | 99.40 |
|
||
| ^3B1u | 2 | 0.7922997 | 21.55957 | 173889.677 | 3.48 |
|
||
| ^3B1u | 3 | 0.7949015 | 21.63037 | 174460.705 | 5.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4478851 | 12.18757 | 98299.420 | 91.35 |
|
||
| ^1B2g | 2 | 0.8373179 | 22.78458 | 183770.041 | 95.61 |
|
||
| ^1B2g | 3 | 1.0293490 | 28.01001 | 225915.993 | 57.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4121360 | 11.21479 | 90453.401 | 98.32 |
|
||
| ^3B2g | 2 | 0.8155947 | 22.19346 | 179002.341 | 98.61 |
|
||
| ^3B2g | 3 | 0.9748912 | 26.52814 | 213963.892 | 39.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4478851 | 12.18757 | 98299.420 | 91.35 |
|
||
| ^1B3g | 2 | 0.8373179 | 22.78458 | 183770.041 | 95.61 |
|
||
| ^1B3g | 3 | 1.0293490 | 28.01001 | 225915.993 | 57.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4121360 | 11.21479 | 90453.401 | 98.32 |
|
||
| ^3B3g | 2 | 0.8155947 | 22.19346 | 179002.341 | 98.61 |
|
||
| ^3B3g | 3 | 0.9748912 | 26.52814 | 213963.892 | 39.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7887574 | 21.46318 | 173112.227 | 0.72 |
|
||
| ^1Au | 2 | 0.9649219 | 26.25686 | 211775.866 | 95.85 |
|
||
| ^1Au | 3 | 0.9658169 | 26.28121 | 211972.303 | 95.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7922996 | 21.55957 | 173889.667 | 3.48 |
|
||
| ^3Au | 2 | 0.9411402 | 25.60973 | 206556.399 | 98.65 |
|
||
| ^3Au | 3 | 0.9637703 | 26.22552 | 211523.132 | 98.53 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.5884543999
|
||
2 ^1Ag -198.5791547838
|
||
3 ^1Ag -198.2831831218
|
||
1 ^3Ag -198.3469365319
|
||
2 ^3Ag -198.2880834875
|
||
3 ^3Ag -198.2363505265
|
||
1 ^1B3u -199.0356257313
|
||
2 ^1B3u -198.3770479221
|
||
3 ^1B3u -198.2597446490
|
||
1 ^3B3u -199.0901990670
|
||
2 ^3B3u -198.4030310699
|
||
3 ^3B3u -198.2857327767
|
||
1 ^1B2u -199.0356257313
|
||
2 ^1B2u -198.3770479221
|
||
3 ^1B2u -198.2597446490
|
||
1 ^3B2u -199.0901990670
|
||
2 ^3B2u -198.4030310699
|
||
3 ^3B2u -198.2857327767
|
||
1 ^1B1g -198.5884541681
|
||
2 ^1B1g -198.2020142266
|
||
3 ^1B1g -198.1978650539
|
||
1 ^3B1g -198.6078285419
|
||
2 ^3B1g -198.2363518863
|
||
3 ^3B1g -198.2030533499
|
||
1 ^1B1u -198.6371664052
|
||
2 ^1B1u -198.3363690381
|
||
3 ^1B1u -198.2523955044
|
||
1 ^3B1u -198.8889380660
|
||
2 ^3B1u -198.5089917894
|
||
3 ^3B1u -198.5063899940
|
||
1 ^1B2g -198.8534063465
|
||
2 ^1B2g -198.4639735372
|
||
3 ^1B2g -198.2719424517
|
||
1 ^3B2g -198.8891554384
|
||
2 ^3B2g -198.4856967800
|
||
3 ^3B2g -198.3264002282
|
||
1 ^1B3g -198.8534063465
|
||
2 ^1B3g -198.4639735372
|
||
3 ^1B3g -198.2719424517
|
||
1 ^3B3g -198.8891554384
|
||
2 ^3B3g -198.4856967800
|
||
3 ^3B3g -198.3264002282
|
||
1 ^1Au -198.5125341124
|
||
2 ^1Au -198.3363696088
|
||
3 ^1Au -198.3354745788
|
||
1 ^3Au -198.5089918363
|
||
2 ^3Au -198.3601512504
|
||
3 ^3Au -198.3375211487
|
||
|
||
|
||
Total SCF energy: -198.7550796251
|
||
Total RSTAR energy: -199.3012914626
|
||
Total CC3 energy: -199.3170001916
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5558279 | 15.12485 | 121990.128 | 0.23 |
|
||
| ^1Ag | 2 | 0.5725638 | 15.58025 | 125663.234 | 0.96 |
|
||
| ^1Ag | 3 | 0.9701251 | 26.39845 | 212917.839 | 67.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9515393 | 25.89270 | 208838.735 | 98.06 |
|
||
| ^3Ag | 2 | 1.0129183 | 27.56291 | 222309.861 | 98.90 |
|
||
| ^3Ag | 3 | 1.0650518 | 28.98153 | 233751.842 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2641692 | 7.18841 | 57978.440 | 94.49 |
|
||
| ^1B3u | 2 | 0.9214178 | 25.07305 | 202227.825 | 93.04 |
|
||
| ^1B3u | 3 | 1.0360720 | 28.19295 | 227391.522 | 89.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2108448 | 5.73738 | 46275.086 | 98.61 |
|
||
| ^3B3u | 2 | 0.8959817 | 24.38090 | 196645.251 | 98.01 |
|
||
| ^3B3u | 3 | 1.0070685 | 27.40373 | 221025.996 | 77.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2641692 | 7.18841 | 57978.440 | 94.49 |
|
||
| ^1B2u | 2 | 0.9214178 | 25.07305 | 202227.825 | 93.04 |
|
||
| ^1B2u | 3 | 1.0360720 | 28.19295 | 227391.522 | 89.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2108448 | 5.73738 | 46275.086 | 98.61 |
|
||
| ^3B2u | 2 | 0.8959817 | 24.38090 | 196645.251 | 98.01 |
|
||
| ^3B2u | 3 | 1.0070685 | 27.40373 | 221025.996 | 77.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5558278 | 15.12484 | 121990.091 | 0.12 |
|
||
| ^1B1g | 2 | 1.0648153 | 28.97510 | 233699.939 | 9.65 |
|
||
| ^1B1g | 3 | 1.0995253 | 29.91960 | 241317.898 | 96.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5301895 | 14.42719 | 116363.152 | 0.44 |
|
||
| ^3B1g | 2 | 1.0018704 | 27.26228 | 219885.139 | 7.51 |
|
||
| ^3B1g | 3 | 1.0650502 | 28.98149 | 233751.488 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6569584 | 17.87675 | 144185.701 | 95.10 |
|
||
| ^1B1u | 2 | 0.9536719 | 25.95073 | 209306.790 | 55.52 |
|
||
| ^1B1u | 3 | 0.9788433 | 26.63568 | 214831.265 | 49.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4141740 | 11.27025 | 90900.695 | 99.33 |
|
||
| ^3B1u | 2 | 0.6516442 | 17.73214 | 143019.378 | 0.98 |
|
||
| ^3B1u | 3 | 0.6550094 | 17.82371 | 143757.936 | 1.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4394108 | 11.95698 | 96439.526 | 87.07 |
|
||
| ^1B2g | 2 | 0.8369072 | 22.77340 | 183679.900 | 94.34 |
|
||
| ^1B2g | 3 | 0.8975610 | 24.42388 | 196991.862 | 9.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4080927 | 11.10477 | 89565.994 | 97.57 |
|
||
| ^3B2g | 2 | 0.8137595 | 22.14352 | 178599.572 | 92.90 |
|
||
| ^3B2g | 3 | 0.8272554 | 22.51076 | 181561.572 | 42.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4394108 | 11.95698 | 96439.526 | 87.07 |
|
||
| ^1B3g | 2 | 0.8369072 | 22.77340 | 183679.900 | 94.34 |
|
||
| ^1B3g | 3 | 0.8975610 | 24.42388 | 196991.862 | 9.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4080927 | 11.10477 | 89565.994 | 97.57 |
|
||
| ^3B3g | 2 | 0.8137595 | 22.14352 | 178599.572 | 92.90 |
|
||
| ^3B3g | 3 | 0.8272554 | 22.51076 | 181561.572 | 42.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6476595 | 17.62371 | 142144.831 | 0.23 |
|
||
| ^1Au | 2 | 0.9536717 | 25.95073 | 209306.746 | 55.47 |
|
||
| ^1Au | 3 | 0.9651366 | 26.26270 | 211823.006 | 95.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6516443 | 17.73214 | 143019.395 | 0.99 |
|
||
| ^3Au | 2 | 0.8803100 | 23.95445 | 193205.709 | 9.71 |
|
||
| ^3Au | 3 | 0.9407510 | 25.59914 | 206470.983 | 98.41 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.7611722641
|
||
2 ^1Ag -198.7444363627
|
||
3 ^1Ag -198.3468751267
|
||
1 ^3Ag -198.3654608937
|
||
2 ^3Ag -198.3040819272
|
||
3 ^3Ag -198.2519484222
|
||
1 ^1B3u -199.0528309810
|
||
2 ^1B3u -198.3955824151
|
||
3 ^1B3u -198.2809281753
|
||
1 ^3B3u -199.1061553845
|
||
2 ^3B3u -198.4210184920
|
||
3 ^3B3u -198.3099316431
|
||
1 ^1B2u -199.0528309810
|
||
2 ^1B2u -198.3955824151
|
||
3 ^1B2u -198.2809281753
|
||
1 ^3B2u -199.1061553845
|
||
2 ^3B2u -198.4210184920
|
||
3 ^3B2u -198.3099316431
|
||
1 ^1B1g -198.7611724364
|
||
2 ^1B1g -198.2521849133
|
||
3 ^1B1g -198.2174749375
|
||
1 ^3B1g -198.7868106541
|
||
2 ^3B1g -198.3151297711
|
||
3 ^3B1g -198.2519500360
|
||
1 ^1B1u -198.6600417921
|
||
2 ^1B1u -198.3633282789
|
||
3 ^1B1u -198.3381569180
|
||
1 ^3B1u -198.9028261482
|
||
2 ^3B1u -198.6653559495
|
||
3 ^3B1u -198.6619908348
|
||
1 ^1B2g -198.8775893738
|
||
2 ^1B2g -198.4800929820
|
||
3 ^1B2g -198.4194392175
|
||
1 ^3B2g -198.9089074940
|
||
2 ^3B2g -198.5032406569
|
||
3 ^3B2g -198.4897447948
|
||
1 ^1B3g -198.8775893738
|
||
2 ^1B3g -198.4800929820
|
||
3 ^1B3g -198.4194392175
|
||
1 ^3B3g -198.9089074940
|
||
2 ^3B3g -198.5032406569
|
||
3 ^3B3g -198.4897447948
|
||
1 ^1Au -198.6693406797
|
||
2 ^1Au -198.3633284791
|
||
3 ^1Au -198.3518635538
|
||
1 ^3Au -198.6653558744
|
||
2 ^3Au -198.4366902020
|
||
3 ^3Au -198.3762491641
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 24999.609 4910.900
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:31:20 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 6 hours 56 minutes 40 seconds
|
||
Total wall time used in DALTON: 1 hour 21 minutes 51 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:31:20 2019
|
||
Host name : nazare077.cluster
|