16226 lines
662 KiB
Plaintext
16226 lines
662 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 Jan 22 20:10:12 2020
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Host name : nazare065.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 3.000
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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-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.50000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
|
||
|
||
|
||
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: 1.587532 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 23.940426 0.000000 1.000000 0.000000
|
||
IC 23.940426 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 21109.86 MHz ( 0.704149 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 27.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
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 s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.29 seconds
|
||
Total CPU time used in HERMIT: 2.47 seconds
|
||
Total wall time used in HERMIT: 0.62 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
|
||
-26.384509 -1.713452 -0.797572
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.780948
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.780948
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.383495 -1.489650 -0.601723
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.679052
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.679052
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:10:13 2020
|
||
Host name : nazare065.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 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 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
|
||
|
||
-Implicit frozen core calculation
|
||
-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 )
|
||
CPU time used in FORMSUP is 0.24 seconds
|
||
WALL time used in FORMSUP is 0.21 seconds
|
||
@ 1 -198.648213812 1.84D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002300
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.727883702 3.40D-01 -7.97D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001509
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.731760338 6.49D-02 -3.88D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002379
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.732125013 2.36D-02 -3.65D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001903
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.732154073 5.37D-03 -2.91D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002072
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.732155453 8.25D-04 -1.38D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002025
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.732155497 7.76D-05 -4.36D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002029
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.732155497 6.25D-06 -2.72D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002029
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.732155497 6.46D-07 -3.04D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.732155497147 6.46D-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 -26.44059481 -1.69802106 -0.69067129 0.45182673 0.67022347
|
||
1.47053330 1.77338962 1.99466028 2.18216474 3.92772857
|
||
4.23591959 5.07381963 5.20139232 5.24450388 6.15960287
|
||
11.03851021 11.78857191 11.79190370 11.91768455 14.14450843
|
||
14.86570162 14.88181342 15.00457427
|
||
|
||
2 B3u -0.78347049 0.54749054 1.37382998 2.07109848 4.11883962
|
||
4.45911862 5.11950754 5.29664033 11.64912170 11.87023712
|
||
14.28213809 14.87607459 15.00427625 15.13952538 31.17493138
|
||
33.75475754
|
||
|
||
3 B2u -0.78347049 0.54749054 1.37382998 2.07109848 4.11883962
|
||
4.45911862 5.11950754 5.29664033 11.64912170 11.87023712
|
||
14.28213809 14.87607459 15.00427625 15.13952538 31.17493138
|
||
33.75475754
|
||
|
||
4 B1g 1.47053330 4.23591959 5.20139232 11.78857191 11.91768455
|
||
14.88181342 15.00457427 31.20218817
|
||
|
||
5 B1u -26.44042497 -1.53570966 -0.02129679 0.52101793 0.87886569
|
||
1.68197412 2.02024030 2.30789077 3.16272101 4.71652868
|
||
5.10721412 5.33783250 5.43222026 5.56866486 7.09207860
|
||
11.20724553 11.91882713 11.92992244 12.41796705 14.60529422
|
||
14.90529860 14.94372165
|
||
|
||
6 B2g -0.69406535 0.65728448 2.05088683 2.26432539 4.52819802
|
||
5.01285137 5.24111467 5.91253658 11.89064889 12.15004742
|
||
14.33777787 14.86340463 15.17554417 15.85450194 31.51997375
|
||
34.12406833
|
||
|
||
7 B3g -0.69406535 0.65728448 2.05088683 2.26432539 4.52819802
|
||
5.01285137 5.24111467 5.91253658 11.89064889 12.15004742
|
||
14.33777787 14.86340463 15.17554417 15.85450194 31.51997375
|
||
34.12406833
|
||
|
||
8 Au 1.68197412 4.71652868 5.33783250 11.91882713 11.92992244
|
||
14.90529860 15.28770830 31.34375476
|
||
|
||
E(LUMO) : -0.02129679 au (symmetry 5)
|
||
- E(HOMO) : -0.69067129 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.66937449 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.577 0.291
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.732155497147
|
||
@ Nuclear repulsion: 27.000000000000
|
||
@ Electronic energy: -225.732155497147
|
||
|
||
@ Final gradient norm: 0.000000645804
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:10:13 2020
|
||
Host name : nazare065.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 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 0.7082 -0.0049 0.0016 -0.0863 -0.0180 0.0000 0.0821
|
||
2 F :s 0.0039 0.6648 0.1263 -0.0483 -0.0210 0.0000 0.6195
|
||
3 F :s -0.0001 0.0033 -0.0013 0.8709 0.2463 -0.0000 -0.7360
|
||
4 F :s -0.0013 0.0031 -0.0016 -0.0529 -0.0237 0.0000 0.9816
|
||
5 F :s -0.0017 -0.0207 0.0652 -3.1267 -0.5471 0.0000 0.9024
|
||
6 F :pz -0.0038 -0.0515 0.6293 0.0656 -0.2795 0.0000 -0.2456
|
||
7 F :pz 0.0019 0.0011 -0.0121 -0.1026 0.6301 -0.0000 0.1958
|
||
8 F :pz 0.0024 -0.0050 0.0329 0.5047 -2.8661 0.0000 -0.9022
|
||
9 F :pz 0.0009 0.0069 0.0052 -0.3019 1.3075 -0.0000 0.4189
|
||
10 F :dxx -0.0006 0.0015 0.0007 0.0319 0.0071 -0.0034 -0.0226
|
||
11 F :dyy -0.0006 0.0015 0.0007 0.0319 0.0071 0.0034 -0.0226
|
||
12 F :dzz -0.0001 0.0012 -0.0012 0.0310 0.0057 0.0000 -0.0304
|
||
13 F :dxx 0.0013 -0.0019 0.0006 0.0581 0.0110 -0.0284 -0.0331
|
||
14 F :dyy 0.0013 -0.0019 0.0006 0.0581 0.0110 0.0284 -0.0331
|
||
15 F :dzz -0.0008 0.0011 -0.0035 0.0662 0.0382 -0.0000 -0.0911
|
||
16 F :dxx 0.0001 0.0012 -0.0009 0.5708 0.1488 -0.3598 -0.2160
|
||
17 F :dyy 0.0001 0.0012 -0.0009 0.5708 0.1488 0.3598 -0.2160
|
||
18 F :dzz 0.0001 0.0061 -0.0194 0.5796 0.1868 -0.0000 -0.7224
|
||
19 F :fxxz -0.0001 -0.0002 0.0002 -0.0029 0.0130 -0.0012 0.0009
|
||
20 F :fyyz -0.0001 -0.0002 0.0002 -0.0029 0.0130 0.0012 0.0009
|
||
21 F :fzzz -0.0001 -0.0002 0.0009 -0.0034 0.0109 0.0000 0.0058
|
||
22 F :fxxz -0.0001 0.0007 -0.0032 -0.0557 0.2871 0.0093 0.1081
|
||
23 F :fyyz -0.0001 0.0007 -0.0032 -0.0557 0.2871 -0.0093 0.1081
|
||
24 F :fzzz -0.0001 -0.0012 0.0004 -0.0516 0.3001 0.0000 0.0788
|
||
25 F :g500 -0.0002 0.0003 0.0001 0.0108 0.0034 0.0078 -0.0117
|
||
26 F :g500 -0.0003 0.0006 0.0002 0.0216 0.0069 -0.0000 -0.0233
|
||
27 F :g500 -0.0001 0.0004 0.0000 0.0206 0.0039 0.0070 -0.0155
|
||
28 F :g500 -0.0002 0.0003 0.0001 0.0108 0.0034 -0.0078 -0.0117
|
||
29 F :g500 -0.0001 0.0004 0.0000 0.0206 0.0039 -0.0070 -0.0155
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.2165 0.0074 0.1065 0.0000 -0.3668 0.0000
|
||
2 F :s -1.2415 -0.0123 0.2113 0.0000 -0.7834 0.0000
|
||
3 F :s 2.2056 0.0798 -1.5433 -0.0000 5.0158 0.0000
|
||
4 F :s -2.2839 -0.0583 2.4845 0.0000 -8.1163 -0.0000
|
||
5 F :s -3.5114 -0.0183 0.8383 0.0000 -2.6256 -0.0000
|
||
6 F :pz -0.1053 0.7294 0.2271 -0.0000 0.2697 -0.0000
|
||
7 F :pz 0.0775 1.7699 -0.5668 0.0000 -0.5461 0.0000
|
||
8 F :pz -0.2615 -7.3810 3.0321 0.0000 3.0513 -0.0000
|
||
9 F :pz 0.2244 0.8971 -0.3639 -0.0000 -0.3260 0.0000
|
||
10 F :dxx 0.0738 0.0002 -0.0591 -0.0046 0.1540 -0.0741
|
||
11 F :dyy 0.0738 0.0002 -0.0591 0.0046 0.1540 0.0741
|
||
12 F :dzz 0.0657 -0.0084 -0.0160 -0.0000 0.1562 -0.0000
|
||
13 F :dxx 0.1655 0.0008 -0.0860 -0.0044 0.3695 -0.0207
|
||
14 F :dyy 0.1655 0.0008 -0.0860 0.0044 0.3695 0.0207
|
||
15 F :dzz 0.1534 0.0349 -0.1880 0.0000 0.3890 0.0000
|
||
16 F :dxx 1.3405 0.1009 -0.3616 -0.0127 1.3167 0.2381
|
||
17 F :dyy 1.3405 0.1009 -0.3616 0.0127 1.3167 -0.2381
|
||
18 F :dzz 0.9933 -0.0820 -0.5071 -0.0000 1.2944 0.0000
|
||
19 F :fxxz -0.0014 0.0297 -0.0451 0.0353 -0.0352 -0.0017
|
||
20 F :fyyz -0.0014 0.0297 -0.0451 -0.0353 -0.0352 0.0017
|
||
21 F :fzzz -0.0008 0.0286 -0.0165 -0.0000 -0.0312 -0.0000
|
||
22 F :fxxz 0.0228 0.7829 -0.2352 -0.3590 -0.4280 0.0344
|
||
23 F :fyyz 0.0228 0.7829 -0.2352 0.3590 -0.4280 -0.0344
|
||
24 F :fzzz 0.0302 0.8181 -0.5848 -0.0000 -0.4714 0.0000
|
||
25 F :g500 0.0244 0.0008 -0.0283 -0.0032 0.0552 -0.0481
|
||
26 F :g500 0.0487 0.0015 -0.0566 -0.0000 0.1103 0.0000
|
||
27 F :g500 0.0512 -0.0007 -0.0259 0.0004 0.1115 -0.0486
|
||
28 F :g500 0.0244 0.0008 -0.0283 0.0032 0.0552 0.0481
|
||
29 F :g500 0.0512 -0.0007 -0.0259 -0.0004 0.1115 0.0486
|
||
30 F :g500 0.0257 -0.0040 0.0104 -0.0000 0.0556 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6952 -0.3483 -0.1320 -0.7042 -0.0246 0.0000 0.5759
|
||
2 F :px -0.0056 0.4947 -0.1600 -1.6133 -0.2449 -0.0000 -1.2599
|
||
3 F :px 0.0001 -2.3541 0.7058 6.9821 1.2303 0.0000 6.8771
|
||
4 F :px -0.0142 1.1037 -0.1253 -0.6822 -0.1420 -0.0000 -0.6763
|
||
5 F :dxz -0.0009 -0.0002 -0.0085 0.0012 0.0021 -0.0000 -0.0338
|
||
6 F :dxz -0.0024 0.0006 -0.0500 0.0103 0.0021 0.0000 -0.0147
|
||
7 F :dxz -0.0080 0.0188 -0.6388 0.1332 -0.1162 0.0000 0.1301
|
||
8 F :fxxx 0.0002 0.0123 -0.0035 -0.0316 -0.0193 0.0139 -0.0725
|
||
9 F :fxyy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 -0.0416 -0.0725
|
||
10 F :fxzz 0.0007 0.0114 -0.0020 -0.0326 0.0332 -0.0000 -0.0715
|
||
11 F :fxxx -0.0010 0.2450 -0.0745 -0.7566 -0.0395 -0.1504 -1.0306
|
||
12 F :fxyy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 0.4511 -1.0306
|
||
13 F :fxzz 0.0026 0.2464 -0.0724 -0.7514 -0.5901 -0.0000 -1.0189
|
||
14 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 0.0006 -0.0225
|
||
15 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 -0.0018 -0.0225
|
||
16 F :g500 -0.0002 -0.0010 0.0116 -0.0018 0.0118 -0.0000 -0.0188
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.1372 0.2715 0.0000 5.3254
|
||
2 F :px -0.2465 -0.1699 -0.0000 -2.5372
|
||
3 F :px 1.4187 -0.3066 -0.0000 -5.8628
|
||
4 F :px -0.1643 -0.0411 -0.0000 -1.0777
|
||
5 F :dxz 0.1436 0.0336 0.0000 0.0031
|
||
6 F :dxz 0.0607 -0.1476 -0.0000 -0.0955
|
||
7 F :dxz -0.4365 0.0192 -0.0000 -0.0062
|
||
8 F :fxxx -0.0172 0.0167 -0.0000 0.0586
|
||
9 F :fxyy -0.0172 0.0167 0.0000 0.0586
|
||
10 F :fxzz -0.0151 -0.0093 0.0000 0.0007
|
||
11 F :fxxx -0.2222 0.0308 -0.0009 0.5661
|
||
12 F :fxyy -0.2222 0.0308 0.0027 0.5661
|
||
13 F :fxzz -0.2130 0.0086 0.0000 0.5897
|
||
14 F :g500 0.0896 0.1783 -0.1443 0.0042
|
||
15 F :g500 0.0896 0.1783 0.4329 0.0042
|
||
16 F :g500 0.0950 -0.2005 0.0000 0.0208
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6952 -0.3483 -0.1320 -0.7042 -0.0246 0.0000 0.5759
|
||
2 F :py -0.0056 0.4947 -0.1600 -1.6133 -0.2449 -0.0000 -1.2599
|
||
3 F :py 0.0001 -2.3541 0.7058 6.9821 1.2303 0.0000 6.8771
|
||
4 F :py -0.0142 1.1037 -0.1253 -0.6822 -0.1420 -0.0000 -0.6763
|
||
5 F :dyz -0.0009 -0.0002 -0.0085 0.0012 0.0021 -0.0000 -0.0338
|
||
6 F :dyz -0.0024 0.0006 -0.0500 0.0103 0.0021 -0.0000 -0.0147
|
||
7 F :dyz -0.0080 0.0188 -0.6388 0.1332 -0.1162 0.0000 0.1301
|
||
8 F :fxxy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 -0.0416 -0.0725
|
||
9 F :fyyy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 0.0139 -0.0725
|
||
10 F :fyzz 0.0007 0.0114 -0.0020 -0.0326 0.0332 -0.0000 -0.0715
|
||
11 F :fxxy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 0.4511 -1.0306
|
||
12 F :fyyy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 -0.1504 -1.0306
|
||
13 F :fyzz 0.0026 0.2464 -0.0724 -0.7514 -0.5901 -0.0000 -1.0189
|
||
14 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 -0.0018 -0.0225
|
||
15 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 0.0006 -0.0225
|
||
16 F :g500 -0.0002 -0.0010 0.0116 -0.0018 0.0118 0.0000 -0.0188
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.1372 0.2715 0.0000 5.3254
|
||
2 F :py -0.2465 -0.1699 -0.0000 -2.5372
|
||
3 F :py 1.4187 -0.3066 -0.0000 -5.8628
|
||
4 F :py -0.1643 -0.0411 -0.0000 -1.0777
|
||
5 F :dyz 0.1436 0.0336 0.0000 0.0031
|
||
6 F :dyz 0.0607 -0.1476 -0.0000 -0.0955
|
||
7 F :dyz -0.4365 0.0192 -0.0000 -0.0062
|
||
8 F :fxxy -0.0172 0.0167 0.0000 0.0586
|
||
9 F :fyyy -0.0172 0.0167 -0.0000 0.0586
|
||
10 F :fyzz -0.0151 -0.0093 0.0000 0.0007
|
||
11 F :fxxy -0.2222 0.0308 0.0027 0.5661
|
||
12 F :fyyy -0.2222 0.0308 -0.0009 0.5661
|
||
13 F :fyzz -0.2130 0.0086 0.0000 0.5897
|
||
14 F :g500 0.0896 0.1783 0.4329 0.0042
|
||
15 F :g500 0.0896 0.1783 -0.1443 0.0042
|
||
16 F :g500 0.0950 -0.2005 0.0000 0.0208
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0067 0.0093 -0.1482 -0.0024 -0.0000 -0.1788 0.0369
|
||
2 F :dxy 0.0569 0.0087 -0.0414 0.0411 0.0000 3.9622 -0.6748
|
||
3 F :dxy 0.7196 0.0255 0.4762 -0.0143 0.0000 0.1039 -0.0378
|
||
4 F :fxyz 0.0023 -0.0705 -0.0033 0.0159 0.0000 0.1281 0.8001
|
||
5 F :fxyz -0.0187 0.7179 0.0689 0.0141 0.0000 -0.0453 -0.3286
|
||
6 F :g500 -0.0156 0.0065 -0.0962 -0.0812 -0.2041 -0.5002 0.0886
|
||
7 F :g500 -0.0156 0.0065 -0.0962 -0.0812 0.2041 -0.5002 0.0886
|
||
8 F :g500 -0.0140 -0.0008 -0.0972 0.4578 -0.0000 -0.5089 0.0740
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7855
|
||
2 F :dxy 15.3293
|
||
3 F :dxy -0.4353
|
||
6 F :g500 -1.6353
|
||
7 F :g500 -1.6353
|
||
8 F :g500 -1.6350
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7082 -0.0043 0.0016 0.0464 0.0854 0.0000 -0.1338
|
||
2 F :s 0.0039 0.7067 -0.1618 0.0229 0.1344 0.0000 -0.8011
|
||
3 F :s -0.0001 0.0102 -0.0190 -0.4640 -1.0009 0.0000 1.3400
|
||
4 F :s -0.0015 -0.0019 0.0194 0.1705 -0.8474 -0.0000 -1.7367
|
||
5 F :s -0.0015 -0.0020 -0.1500 1.0680 6.9596 -0.0000 -1.2334
|
||
6 F :pz -0.0037 0.0668 0.7057 -0.3389 0.1285 -0.0000 -0.5408
|
||
7 F :pz 0.0020 -0.0005 0.0334 0.3929 -0.3987 0.0000 -1.0212
|
||
8 F :pz 0.0019 -0.0073 -0.1628 -1.8935 1.7645 -0.0000 4.5769
|
||
9 F :pz 0.0008 -0.0075 0.2794 1.3196 -2.4379 0.0000 -0.8804
|
||
10 F :dxx -0.0006 0.0021 -0.0015 -0.0177 -0.0301 -0.0032 0.0444
|
||
11 F :dyy -0.0006 0.0021 -0.0015 -0.0177 -0.0301 0.0032 0.0444
|
||
12 F :dzz -0.0001 0.0006 -0.0002 -0.0154 -0.0370 -0.0000 0.0401
|
||
13 F :dxx 0.0013 -0.0011 -0.0015 -0.0293 -0.0737 -0.0351 0.0817
|
||
14 F :dyy 0.0013 -0.0011 -0.0015 -0.0293 -0.0737 0.0351 0.0817
|
||
15 F :dzz -0.0008 0.0005 -0.0008 -0.0395 -0.0630 0.0000 0.1336
|
||
16 F :dxx 0.0001 0.0045 -0.0069 -0.2605 -0.8611 -0.3846 0.5762
|
||
17 F :dyy 0.0001 0.0045 -0.0069 -0.2605 -0.8611 0.3846 0.5762
|
||
18 F :dzz 0.0002 0.0006 0.0002 -0.3175 -0.8276 0.0000 0.9584
|
||
19 F :fxxz -0.0001 -0.0000 0.0012 0.0104 -0.0068 0.0012 -0.0242
|
||
20 F :fyyz -0.0001 -0.0000 0.0012 0.0104 -0.0068 -0.0012 -0.0242
|
||
21 F :fzzz -0.0001 0.0001 0.0017 0.0094 -0.0069 -0.0000 -0.0230
|
||
22 F :fxxz -0.0001 0.0003 0.0189 0.1942 -0.1800 -0.0080 -0.4947
|
||
23 F :fyyz -0.0001 0.0003 0.0189 0.1942 -0.1800 0.0080 -0.4947
|
||
24 F :fzzz -0.0001 0.0008 0.0193 0.1948 -0.1729 0.0000 -0.4953
|
||
25 F :g500 -0.0002 0.0004 -0.0004 -0.0065 -0.0098 0.0079 0.0188
|
||
26 F :g500 -0.0003 0.0009 -0.0008 -0.0129 -0.0196 0.0000 0.0375
|
||
27 F :g500 -0.0001 0.0006 -0.0004 -0.0100 -0.0233 0.0079 0.0256
|
||
28 F :g500 -0.0002 0.0004 -0.0004 -0.0065 -0.0098 -0.0079 0.0188
|
||
29 F :g500 -0.0001 0.0006 -0.0004 -0.0100 -0.0233 -0.0079 0.0256
|
||
30 F :g500 0.0000 0.0001 0.0001 -0.0036 -0.0145 -0.0000 0.0078
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.1897 0.0717 0.0000 0.2728 -0.0000
|
||
2 F :s 1.0759 0.4083 0.0000 0.5499 -0.0000
|
||
3 F :s -2.1019 -1.0510 0.0000 -3.9147 0.0000
|
||
4 F :s 0.8559 1.6843 -0.0000 6.3057 -0.0000
|
||
5 F :s 7.5918 0.2836 0.0000 2.1571 -0.0000
|
||
6 F :pz -0.1714 -0.2134 -0.0000 -0.3509 -0.0000
|
||
7 F :pz -0.6046 -2.4577 0.0000 0.8144 0.0000
|
||
8 F :pz 2.5777 9.5046 -0.0000 -4.6569 -0.0000
|
||
9 F :pz -1.9481 -0.1048 0.0000 0.4744 0.0000
|
||
10 F :dxx -0.0629 -0.0285 -0.0146 -0.1315 0.0769
|
||
11 F :dyy -0.0629 -0.0285 0.0146 -0.1315 -0.0769
|
||
12 F :dzz -0.0669 -0.0187 0.0000 -0.0871 -0.0000
|
||
13 F :dxx -0.1834 -0.0491 -0.0059 -0.2887 0.0108
|
||
14 F :dyy -0.1834 -0.0491 0.0059 -0.2887 -0.0108
|
||
15 F :dzz -0.0847 -0.1347 0.0000 -0.3128 0.0000
|
||
16 F :dxx -1.6596 -0.2195 0.0256 -0.9954 -0.2755
|
||
17 F :dyy -1.6596 -0.2195 -0.0256 -0.9954 0.2755
|
||
18 F :dzz -1.0720 -1.4868 0.0000 -1.1249 0.0000
|
||
19 F :fxxz -0.0099 -0.0262 -0.0299 0.0512 -0.0064
|
||
20 F :fyyz -0.0099 -0.0262 0.0299 0.0512 0.0064
|
||
21 F :fzzz -0.0107 -0.0264 0.0000 0.0510 0.0000
|
||
22 F :fxxz -0.2753 -0.9796 0.3683 0.7117 0.0904
|
||
23 F :fyyz -0.2753 -0.9796 -0.3683 0.7117 -0.0904
|
||
24 F :fzzz -0.2574 -1.0078 0.0000 0.6786 0.0000
|
||
25 F :g500 -0.0183 -0.0175 -0.0101 -0.0517 0.0489
|
||
26 F :g500 -0.0365 -0.0350 0.0000 -0.1033 0.0000
|
||
27 F :g500 -0.0513 -0.0074 -0.0074 -0.0742 0.0524
|
||
28 F :g500 -0.0183 -0.0175 0.0101 -0.0517 -0.0489
|
||
29 F :g500 -0.0513 -0.0074 0.0074 -0.0742 -0.0524
|
||
30 F :g500 -0.0335 0.0027 -0.0000 -0.0227 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7403 -0.3067 -0.2423 -0.6330 0.0000 -0.3373 -0.5430
|
||
2 F :px -0.0030 0.5689 -0.6989 -1.6749 -0.0000 0.5197 1.4221
|
||
3 F :px -0.0067 -2.6381 3.0197 7.0637 -0.0000 -2.8224 -7.1847
|
||
4 F :px 0.0031 1.5701 -0.7575 -0.7976 -0.0000 0.3002 0.8853
|
||
5 F :dxz -0.0001 0.0021 0.0029 0.0002 -0.0000 -0.0935 0.0646
|
||
6 F :dxz -0.0005 0.0018 0.0940 -0.0354 0.0000 0.0033 0.0007
|
||
7 F :dxz 0.0020 0.0014 0.8603 -0.3697 0.0000 0.2380 -0.1517
|
||
8 F :fxxx 0.0001 0.0126 -0.0122 -0.0297 0.0135 0.0364 0.0639
|
||
9 F :fxyy 0.0001 0.0126 -0.0122 -0.0297 -0.0406 0.0364 0.0639
|
||
10 F :fxzz 0.0008 0.0120 -0.0156 -0.0288 0.0000 0.0102 0.0759
|
||
11 F :fxxx 0.0002 0.2725 -0.3259 -0.7570 -0.1511 0.3624 1.0723
|
||
12 F :fxyy 0.0002 0.2725 -0.3259 -0.7570 0.4534 0.3624 1.0723
|
||
13 F :fxzz 0.0011 0.2723 -0.2965 -0.7802 0.0000 0.7483 0.8875
|
||
14 F :g500 0.0000 0.0004 -0.0179 0.0087 -0.0000 -0.0629 0.0395
|
||
15 F :g500 0.0000 0.0004 -0.0179 0.0087 0.0001 -0.0629 0.0395
|
||
16 F :g500 0.0001 0.0011 -0.0175 0.0069 -0.0000 -0.0546 0.0398
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.0397 0.0000 0.2278 5.2915
|
||
2 F :px 0.3994 -0.0000 -0.0604 -2.4278
|
||
3 F :px -1.6975 -0.0000 -0.6021 -6.0727
|
||
4 F :px -0.0532 -0.0000 -0.0252 -1.0051
|
||
5 F :dxz -0.1347 0.0000 0.0226 -0.0144
|
||
6 F :dxz 0.0380 0.0000 -0.2782 0.1632
|
||
7 F :dxz 0.8235 -0.0000 0.1092 0.0137
|
||
8 F :fxxx 0.0044 0.0014 0.0271 0.0409
|
||
9 F :fxyy 0.0044 -0.0042 0.0271 0.0409
|
||
10 F :fxzz 0.0318 0.0000 -0.0524 0.0418
|
||
11 F :fxxx 0.3228 -0.0002 0.0729 0.5961
|
||
12 F :fxyy 0.3228 0.0007 0.0729 0.5961
|
||
13 F :fxzz -0.1909 -0.0000 0.0337 0.5904
|
||
14 F :g500 -0.0795 -0.1444 -0.1363 -0.0149
|
||
15 F :g500 -0.0795 0.4331 -0.1363 -0.0149
|
||
16 F :g500 -0.0983 -0.0000 0.2437 -0.0257
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7403 -0.3067 -0.2423 -0.6330 -0.0000 -0.3373 -0.5430
|
||
2 F :py -0.0030 0.5689 -0.6989 -1.6749 0.0000 0.5197 1.4221
|
||
3 F :py -0.0067 -2.6381 3.0197 7.0637 -0.0000 -2.8224 -7.1847
|
||
4 F :py 0.0031 1.5701 -0.7575 -0.7976 -0.0000 0.3002 0.8853
|
||
5 F :dyz -0.0001 0.0021 0.0029 0.0002 -0.0000 -0.0935 0.0646
|
||
6 F :dyz -0.0005 0.0018 0.0940 -0.0354 0.0000 0.0033 0.0007
|
||
7 F :dyz 0.0020 0.0014 0.8603 -0.3697 0.0000 0.2380 -0.1517
|
||
8 F :fxxy 0.0001 0.0126 -0.0122 -0.0297 -0.0406 0.0364 0.0639
|
||
9 F :fyyy 0.0001 0.0126 -0.0122 -0.0297 0.0135 0.0364 0.0639
|
||
10 F :fyzz 0.0008 0.0120 -0.0156 -0.0288 0.0000 0.0102 0.0759
|
||
11 F :fxxy 0.0002 0.2725 -0.3259 -0.7570 0.4534 0.3624 1.0723
|
||
12 F :fyyy 0.0002 0.2725 -0.3259 -0.7570 -0.1511 0.3624 1.0723
|
||
13 F :fyzz 0.0011 0.2723 -0.2965 -0.7802 0.0000 0.7483 0.8875
|
||
14 F :g500 0.0000 0.0004 -0.0179 0.0087 0.0001 -0.0629 0.0395
|
||
15 F :g500 0.0000 0.0004 -0.0179 0.0087 -0.0000 -0.0629 0.0395
|
||
16 F :g500 0.0001 0.0011 -0.0175 0.0069 -0.0000 -0.0546 0.0398
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.0397 0.0000 0.2278 5.2915
|
||
2 F :py 0.3994 -0.0000 -0.0604 -2.4278
|
||
3 F :py -1.6975 -0.0000 -0.6021 -6.0727
|
||
4 F :py -0.0532 -0.0000 -0.0252 -1.0051
|
||
5 F :dyz -0.1347 0.0000 0.0226 -0.0144
|
||
6 F :dyz 0.0380 0.0000 -0.2782 0.1632
|
||
7 F :dyz 0.8235 -0.0000 0.1092 0.0137
|
||
8 F :fxxy 0.0044 -0.0042 0.0271 0.0409
|
||
9 F :fyyy 0.0044 0.0014 0.0271 0.0409
|
||
10 F :fyzz 0.0318 0.0000 -0.0524 0.0418
|
||
11 F :fxxy 0.3228 0.0007 0.0729 0.5961
|
||
12 F :fyyy 0.3228 -0.0002 0.0729 0.5961
|
||
13 F :fyzz -0.1909 0.0000 0.0337 0.5904
|
||
14 F :g500 -0.0795 0.4331 -0.1363 -0.0149
|
||
15 F :g500 -0.0795 -0.1444 -0.1363 -0.0149
|
||
16 F :g500 -0.0983 -0.0000 0.2437 -0.0257
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0063 -0.0292 0.1538 -0.0000 -0.0020 -0.1881 0.0501
|
||
2 F :dxy 0.0702 -0.0118 0.0216 0.0000 -0.0526 3.9743 -0.8546
|
||
3 F :dxy 0.7693 0.0512 -0.5509 0.0000 0.0219 0.1243 -0.0561
|
||
4 F :fxyz -0.0025 -0.0597 -0.0128 -0.0000 -0.0301 -0.1614 -0.8065
|
||
5 F :fxyz 0.0159 0.7366 0.1808 0.0000 -0.0091 0.0640 0.3787
|
||
6 F :g500 -0.0158 -0.0203 0.0978 -0.2041 -0.0726 -0.5043 0.1135
|
||
7 F :g500 -0.0158 -0.0203 0.0978 0.2041 -0.0726 -0.5043 0.1135
|
||
8 F :g500 -0.0157 -0.0149 0.1047 0.0000 0.4678 -0.4996 0.0860
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7919
|
||
2 F :dxy 15.3446
|
||
3 F :dxy -0.4678
|
||
5 F :fxyz 0.0115
|
||
6 F :g500 -1.6348
|
||
7 F :g500 -1.6348
|
||
8 F :g500 -1.6363
|
||
|
||
Total CPU time used in SIRIUS : 0.63 seconds
|
||
Total wall time used in SIRIUS : 0.30 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:10:13 2020
|
||
Host name : nazare065.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4406
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4404
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.3269315618517510
|
||
Iter. 1: Coupled cluster CC2 energy : -199.3269026504707995
|
||
Iter. 2: Coupled cluster CC2 energy : -199.3369398856654016
|
||
Iter. 3: Coupled cluster CC2 energy : -199.3395111702310771
|
||
Iter. 4: Coupled cluster CC2 energy : -199.3394307553653846
|
||
Iter. 5: Coupled cluster CC2 energy : -199.3394115353059135
|
||
Iter. 6: Coupled cluster CC2 energy : -199.3394252697870002
|
||
Iter. 7: Coupled cluster CC2 energy : -199.3394252808788281
|
||
Iter. 8: Coupled cluster CC2 energy : -199.3394252027887887
|
||
Iter. 9: Coupled cluster CC2 energy : -199.3394251865658759
|
||
Iter. 10: Coupled cluster CC2 energy : -199.3394251907281216
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.339425190728
|
||
Final 2-norm of the CC vector function: 4.86566901D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7321554971
|
||
|
||
Total MP2 energy: -199.3269315619
|
||
|
||
Total CC2 energy: -199.3394251907
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8462448595 23.0274940084
|
||
2 0.8537268142 23.2310883516
|
||
3 0.8714417785 23.7131370517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.493180331198602
|
||
@@ 1 2 -198.485698376526983
|
||
@@ 1 3 -198.467983412215375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7386 %
|
||
|
||
Double Excitation Contribution : 8.2614 %
|
||
|
||
||T1||/||T2|| : 3.3323
|
||
|
||
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 | 55 | | -0.674543 |
|
||
| 3 3 | 1 1 | 70 | | 0.674543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.154994 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.154994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.191560
|
||
|
||
Printed all double excitations greater than 0.057485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1563 %
|
||
|
||
Double Excitation Contribution : 8.8437 %
|
||
|
||
||T1||/||T2|| : 3.2105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.517072 |
|
||
| 2 2 | 1 1 | 55 | | 0.496846 |
|
||
| 3 3 | 1 1 | 70 | | 0.496846 |
|
||
| 6 6 | 1 1 | 113 | | -0.240047 |
|
||
| 7 7 | 1 1 | 128 | | -0.240047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.061702 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.072868 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.072868 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.138208 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.138208 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.060499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.190952
|
||
|
||
Printed all double excitations greater than 0.059477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9625 %
|
||
|
||
Double Excitation Contribution : 6.0375 %
|
||
|
||
||T1||/||T2|| : 3.9450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.789824 |
|
||
| 2 2 | 1 1 | 55 | | -0.256257 |
|
||
| 3 3 | 1 1 | 70 | | -0.256257 |
|
||
| 6 6 | 1 1 | 113 | | 0.262726 |
|
||
| 7 7 | 1 1 | 128 | | 0.262726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.070448 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.067152 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.067152 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.078408 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.078408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.193869
|
||
|
||
Printed all double excitations greater than 0.049143
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8039994585 21.8779381697
|
||
2 0.8325670359 22.6553014931
|
||
3 0.8363170894 22.7573456415
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.535425732235041
|
||
@@ 1 2 -198.506858154876625
|
||
@@ 1 3 -198.503108101310261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8426 % / 1.2078 %
|
||
|
||
||T1||/||T2|| : 6.9116
|
||
|
||
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 | 55 | | 0.620203 |
|
||
| 3 3 | 1 1 | 70 | | 0.620203 |
|
||
| 5 5 | 1 1 | 85 | | 0.255361 |
|
||
| 6 6 | 1 1 | 113 | | 0.248501 |
|
||
| 7 7 | 1 1 | 128 | | 0.248501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.048629 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.048629 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.061590 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.061590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
|
||
Printed all double excitations greater than 0.028639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0363 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1634 % / 1.8003 %
|
||
|
||
||T1||/||T2|| : 5.7221
|
||
|
||
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 | 55 | | 0.686366 |
|
||
| 3 3 | 1 1 | 70 | | -0.686366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.065213 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.065213 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.071866 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.071866 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.035508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.197014
|
||
|
||
|
||
Printed all double excitations greater than 0.034431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3610 % / 1.0421 %
|
||
|
||
||T1||/||T2|| : 8.3826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.705178 |
|
||
| 5 5 | 1 1 | 85 | | 0.659987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.025020 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.044314 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.033859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023691
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1112001761 3.0259107151
|
||
2 0.7396427909 20.1267041625
|
||
3 0.7536334861 20.5074103439
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.228225014662542
|
||
@@ 2 2 -198.599782399783550
|
||
@@ 2 3 -198.585791704624484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9220 %
|
||
|
||
Double Excitation Contribution : 6.0780 %
|
||
|
||
||T1||/||T2|| : 3.9310
|
||
|
||
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 | 81 | | 0.961163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.184635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.193827
|
||
|
||
Printed all double excitations greater than 0.049307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0889 %
|
||
|
||
Double Excitation Contribution : 10.9111 %
|
||
|
||
||T1||/||T2|| : 2.8574
|
||
|
||
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 | 31 | | 0.511060 |
|
||
| 5 6 | 2 1 | 82 | | 0.784774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.182563 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.181427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.188774
|
||
|
||
Printed all double excitations greater than 0.066064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2887 %
|
||
|
||
Double Excitation Contribution : 5.7113 %
|
||
|
||
||T1||/||T2|| : 4.0632
|
||
|
||
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 | 31 | | 0.799361 |
|
||
| 5 6 | 2 1 | 82 | | -0.543298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.049726 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.132864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.194205
|
||
|
||
Printed all double excitations greater than 0.047797
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0721221733 1.9625441673
|
||
2 0.7259423011 19.7538948685
|
||
3 0.7371765288 20.0595937557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.267303017443510
|
||
@@ 2 2 -198.613482889664937
|
||
@@ 2 3 -198.602248661928712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3298 % / 1.2592 %
|
||
|
||
||T1||/||T2|| : 7.8697
|
||
|
||
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 | 81 | | 0.981644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.077351 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.027887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198405
|
||
|
||
|
||
Printed all double excitations greater than 0.025211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7234 % / 1.2587 %
|
||
|
||
||T1||/||T2|| : 7.0321
|
||
|
||
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 | 31 | | 0.775204 |
|
||
| 5 6 | 2 1 | 82 | | -0.599463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.056354 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.030206 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.031312 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.058931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198008
|
||
|
||
|
||
Printed all double excitations greater than 0.028158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1431 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9842 % / 2.8727 %
|
||
|
||
||T1||/||T2|| : 4.4260
|
||
|
||
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 | 31 | | 0.574343 |
|
||
| 5 6 | 2 1 | 82 | | 0.773576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.084515 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.088021 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.091560 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.096755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.195083
|
||
|
||
|
||
Printed all double excitations greater than 0.044077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1112001761 3.0259107151
|
||
2 0.7396427909 20.1267041625
|
||
3 0.7536334861 20.5074103439
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.228225014662513
|
||
@@ 3 2 -198.599782399783521
|
||
@@ 3 3 -198.585791704624455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9220 %
|
||
|
||
Double Excitation Contribution : 6.0780 %
|
||
|
||
||T1||/||T2|| : 3.9310
|
||
|
||
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 | 89 | | 0.961163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.184635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.193827
|
||
|
||
Printed all double excitations greater than 0.049307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0889 %
|
||
|
||
Double Excitation Contribution : 10.9111 %
|
||
|
||
||T1||/||T2|| : 2.8574
|
||
|
||
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 | 39 | | 0.511060 |
|
||
| 5 7 | 2 1 | 90 | | 0.784774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.182563 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.181427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.188774
|
||
|
||
Printed all double excitations greater than 0.066064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2887 %
|
||
|
||
Double Excitation Contribution : 5.7113 %
|
||
|
||
||T1||/||T2|| : 4.0632
|
||
|
||
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 | 39 | | 0.799361 |
|
||
| 5 7 | 2 1 | 90 | | -0.543298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.049726 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.132864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.194205
|
||
|
||
Printed all double excitations greater than 0.047797
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0721221733 1.9625441673
|
||
2 0.7259423011 19.7538948685
|
||
3 0.7371765288 20.0595937557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.267303017443481
|
||
@@ 3 2 -198.613482889664908
|
||
@@ 3 3 -198.602248661928712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3298 % / 1.2592 %
|
||
|
||
||T1||/||T2|| : 7.8697
|
||
|
||
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 | 89 | | 0.981644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.077351 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.027887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198405
|
||
|
||
|
||
Printed all double excitations greater than 0.025211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7234 % / 1.2587 %
|
||
|
||
||T1||/||T2|| : 7.0321
|
||
|
||
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 | 39 | | 0.775204 |
|
||
| 5 7 | 2 1 | 90 | | -0.599463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.056354 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.030206 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.031312 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.058931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198008
|
||
|
||
|
||
Printed all double excitations greater than 0.028158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1431 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9842 % / 2.8727 %
|
||
|
||
||T1||/||T2|| : 4.4260
|
||
|
||
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 | 39 | | 0.574343 |
|
||
| 5 7 | 2 1 | 90 | | 0.773576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.084515 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.088021 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.091560 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.096755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.195083
|
||
|
||
|
||
Printed all double excitations greater than 0.044077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8462455272 23.0275121764
|
||
2 0.8475643171 23.0633982752
|
||
3 0.8972922299 24.4165636168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.493179663533965
|
||
@@ 4 2 -198.491860873630117
|
||
@@ 4 3 -198.442132960815570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1747 %
|
||
|
||
Double Excitation Contribution : 8.8253 %
|
||
|
||
||T1||/||T2|| : 3.2142
|
||
|
||
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 | 32 | | 0.672465 |
|
||
| 3 2 | 1 1 | 17 | | 0.672465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.154515 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.154515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.190971
|
||
|
||
Printed all double excitations greater than 0.059415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4980 %
|
||
|
||
Double Excitation Contribution : 8.5020 %
|
||
|
||
||T1||/||T2|| : 3.2805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.674361 |
|
||
| 3 2 | 1 1 | 17 | | -0.674361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.153749 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.153749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.191309
|
||
|
||
Printed all double excitations greater than 0.058316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1046 %
|
||
|
||
Double Excitation Contribution : 6.8954 %
|
||
|
||
||T1||/||T2|| : 3.6746
|
||
|
||
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 | 70 | | -0.675615 |
|
||
| 7 6 | 1 1 | 55 | | -0.675615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.126183 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.126183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.192981
|
||
|
||
Printed all double excitations greater than 0.052518
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8325689720 22.6553541775
|
||
2 0.8474057869 23.0590844483
|
||
3 0.8871456326 24.1404606584
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.506856218760134
|
||
@@ 4 2 -198.492019403855267
|
||
@@ 4 3 -198.452279558143687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0364 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1633 % / 1.8003 %
|
||
|
||
||T1||/||T2|| : 5.7221
|
||
|
||
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 | 32 | | 0.686367 |
|
||
| 3 2 | 1 1 | 17 | | 0.686367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.065213 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.065213 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.071865 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.071865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.197014
|
||
|
||
|
||
Printed all double excitations greater than 0.034430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2643 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4859 % / 2.2498 %
|
||
|
||
||T1||/||T2|| : 5.0763
|
||
|
||
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 | 32 | | 0.691752 |
|
||
| 3 2 | 1 1 | 17 | | -0.691752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.071841 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.071841 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.078817 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.078817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.196229
|
||
|
||
|
||
Printed all double excitations greater than 0.038656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4921 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4307 % / 2.0772 %
|
||
|
||
||T1||/||T2|| : 5.2447
|
||
|
||
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 | 70 | | -0.689777 |
|
||
| 7 6 | 1 1 | 55 | | -0.689777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.063430 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.068715 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.063430 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.068715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.196461
|
||
|
||
|
||
Printed all double excitations greater than 0.037459
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4823404212 13.1251505215
|
||
2 0.7744765628 21.0745793131
|
||
3 0.8253190545 22.4580738888
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.857084769521293
|
||
@@ 5 2 -198.564948627886878
|
||
@@ 5 3 -198.514106136191685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5062 %
|
||
|
||
Double Excitation Contribution : 3.4938 %
|
||
|
||
||T1||/||T2|| : 5.2556
|
||
|
||
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 | 114 | | 0.233098 |
|
||
| 3 7 | 1 1 | 129 | | 0.233098 |
|
||
| 5 1 | 1 2 | 29 | | 0.905795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.071135 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.050167 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.037753 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.037753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.196475
|
||
|
||
Printed all double excitations greater than 0.037384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8261 %
|
||
|
||
Double Excitation Contribution : 7.1739 %
|
||
|
||
||T1||/||T2|| : 3.5972
|
||
|
||
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 | 114 | | -0.679919 |
|
||
| 3 7 | 1 1 | 129 | | 0.679918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.131109 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.131109 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.073621 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.073621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.192693
|
||
|
||
Printed all double excitations greater than 0.053568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2457 %
|
||
|
||
Double Excitation Contribution : 8.7543 %
|
||
|
||
||T1||/||T2|| : 3.2285
|
||
|
||
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 | 114 | | 0.590889 |
|
||
| 3 7 | 1 1 | 129 | | 0.590887 |
|
||
| 5 1 | 1 2 | 29 | | -0.235793 |
|
||
| 5 1 | 2 2 | 30 | | -0.307138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.139901 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.139902 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.061798 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.061797 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068727 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.191045
|
||
|
||
Printed all double excitations greater than 0.059175
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1520117437 4.1364499628
|
||
2 0.7420723840 20.1928167514
|
||
3 0.7623603202 20.7448795800
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.187413447007998
|
||
@@ 5 2 -198.597352806771937
|
||
@@ 5 3 -198.577064870505922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1208 % / 0.3639 %
|
||
|
||
||T1||/||T2|| : 14.3288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.983564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.015136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199515
|
||
|
||
|
||
Printed all double excitations greater than 0.013924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6174 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0421 % / 1.3404 %
|
||
|
||
||T1||/||T2|| : 6.4009
|
||
|
||
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 | 114 | | 0.684324 |
|
||
| 3 7 | 1 1 | 129 | | 0.684306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.062214 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.062212 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.055489 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.055487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.197603
|
||
|
||
|
||
Printed all double excitations greater than 0.030871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2492 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0846 % / 1.6662 %
|
||
|
||
||T1||/||T2|| : 5.9458
|
||
|
||
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 | 114 | | -0.693886 |
|
||
| 3 7 | 1 1 | 129 | | 0.693878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.064853 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.064851 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.059727 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.059728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.197230
|
||
|
||
|
||
Printed all double excitations greater than 0.033171
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1900978490 5.1728256063
|
||
2 0.6716375850 18.2761883749
|
||
3 0.8164994283 22.2180796517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.149327341740815
|
||
@@ 6 2 -198.667787605741978
|
||
@@ 6 3 -198.522925762390429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4148 %
|
||
|
||
Double Excitation Contribution : 7.5852 %
|
||
|
||
||T1||/||T2|| : 3.4905
|
||
|
||
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 | 31 | | 0.953952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.214983 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.057173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.192265
|
||
|
||
Printed all double excitations greater than 0.055082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5207 %
|
||
|
||
Double Excitation Contribution : 7.4793 %
|
||
|
||
||T1||/||T2|| : 3.5171
|
||
|
||
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 | 82 | | 0.954412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.063918 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.183342 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.062921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.192375
|
||
|
||
Printed all double excitations greater than 0.054697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9387 %
|
||
|
||
Double Excitation Contribution : 9.0613 %
|
||
|
||
||T1||/||T2|| : 3.1680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 32 | | 0.946230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.205703 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.069416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.190724
|
||
|
||
Printed all double excitations greater than 0.060204
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1611678594 4.3856005444
|
||
2 0.6595561451 17.9474356722
|
||
3 0.8078954302 21.9839529525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.178257331329235
|
||
@@ 6 2 -198.679869045635257
|
||
@@ 6 3 -198.531529760533800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3163 % / 1.4923 %
|
||
|
||
||T1||/||T2|| : 7.3684
|
||
|
||
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 | 31 | | 0.981195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.088484 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.028585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198183
|
||
|
||
|
||
Printed all double excitations greater than 0.026896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1293 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1391 % / 1.7316 %
|
||
|
||
||T1||/||T2|| : 5.8168
|
||
|
||
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 | 82 | | 0.975093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.090126 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.083312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.197108
|
||
|
||
|
||
Printed all double excitations greater than 0.033886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2210 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4804 % / 2.2986 %
|
||
|
||
||T1||/||T2|| : 5.0460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 32 | | 0.967543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.098871 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.103703 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.040996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.196185
|
||
|
||
|
||
Printed all double excitations greater than 0.038879
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1900978490 5.1728256063
|
||
2 0.6716375850 18.2761883749
|
||
3 0.8164994283 22.2180796517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.149327341740815
|
||
@@ 7 2 -198.667787605741950
|
||
@@ 7 3 -198.522925762390429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4148 %
|
||
|
||
Double Excitation Contribution : 7.5852 %
|
||
|
||
||T1||/||T2|| : 3.4905
|
||
|
||
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 | 39 | | 0.953952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.214983 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.057173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.192265
|
||
|
||
Printed all double excitations greater than 0.055082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5207 %
|
||
|
||
Double Excitation Contribution : 7.4793 %
|
||
|
||
||T1||/||T2|| : 3.5171
|
||
|
||
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 | 90 | | 0.954412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.063918 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.183342 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.062921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.192375
|
||
|
||
Printed all double excitations greater than 0.054697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9387 %
|
||
|
||
Double Excitation Contribution : 9.0613 %
|
||
|
||
||T1||/||T2|| : 3.1680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 40 | | 0.946230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.205703 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.069416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.190724
|
||
|
||
Printed all double excitations greater than 0.060204
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1611678594 4.3856005444
|
||
2 0.6595561451 17.9474356722
|
||
3 0.8078954302 21.9839529525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.178257331329235
|
||
@@ 7 2 -198.679869045635229
|
||
@@ 7 3 -198.531529760533800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3163 % / 1.4923 %
|
||
|
||
||T1||/||T2|| : 7.3684
|
||
|
||
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 | 39 | | 0.981195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.088484 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.028585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198183
|
||
|
||
|
||
Printed all double excitations greater than 0.026896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1293 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1391 % / 1.7316 %
|
||
|
||
||T1||/||T2|| : 5.8168
|
||
|
||
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 | 90 | | 0.975093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.090126 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.083312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.197108
|
||
|
||
|
||
Printed all double excitations greater than 0.033886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2210 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4804 % / 2.2986 %
|
||
|
||
||T1||/||T2|| : 5.0460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 40 | | 0.967543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.098871 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.103703 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.040996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.196185
|
||
|
||
|
||
Printed all double excitations greater than 0.038879
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7744766392 21.0745813917
|
||
2 0.7758950325 21.1131778360
|
||
3 0.9678448224 26.3363973188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.564948551498190
|
||
@@ 8 2 -198.563530158227451
|
||
@@ 8 3 -198.371580368297174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8261 %
|
||
|
||
Double Excitation Contribution : 7.1739 %
|
||
|
||
||T1||/||T2|| : 3.5972
|
||
|
||
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 | 70 | | 0.679830 |
|
||
| 3 6 | 1 1 | 55 | | 0.680006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.131127 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.131091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.192693
|
||
|
||
Printed all double excitations greater than 0.053568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9906 %
|
||
|
||
Double Excitation Contribution : 7.0094 %
|
||
|
||
||T1||/||T2|| : 3.6423
|
||
|
||
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 | 70 | | -0.680360 |
|
||
| 3 6 | 1 1 | 55 | | 0.680379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.131184 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.131181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.192863
|
||
|
||
Printed all double excitations greater than 0.052951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5025 %
|
||
|
||
Double Excitation Contribution : 8.4975 %
|
||
|
||
||T1||/||T2|| : 3.2815
|
||
|
||
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 | 32 | | -0.674634 |
|
||
| 7 2 | 1 1 | 17 | | -0.674105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.150249 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.150373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.191314
|
||
|
||
Printed all double excitations greater than 0.058301
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7623610487 20.7448994030
|
||
2 0.7760121139 21.1163637821
|
||
3 0.9587692420 26.0894382129
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.577064142025222
|
||
@@ 8 2 -198.563413076856563
|
||
@@ 8 3 -198.380655948722335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2492 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0846 % / 1.6662 %
|
||
|
||
||T1||/||T2|| : 5.9459
|
||
|
||
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 | 70 | | 0.693874 |
|
||
| 3 6 | 1 1 | 55 | | 0.693890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.064853 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.064851 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.059728 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.059726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.197230
|
||
|
||
|
||
Printed all double excitations greater than 0.033171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9826 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1847 % / 1.8327 %
|
||
|
||
||T1||/||T2|| : 5.6693
|
||
|
||
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 | 70 | | -0.694821 |
|
||
| 3 6 | 1 1 | 55 | | 0.694844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.066982 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.066980 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.061750 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.061748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.196959
|
||
|
||
|
||
Printed all double excitations greater than 0.034741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2431 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5212 % / 2.2358 %
|
||
|
||
||T1||/||T2|| : 5.0614
|
||
|
||
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 | 32 | | 0.692064 |
|
||
| 7 2 | 1 1 | 17 | | 0.691911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.070682 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.077614 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.070701 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.077635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.196207
|
||
|
||
|
||
Printed all double excitations greater than 0.038766
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3394251907281216
|
||
Iter. 1: Coupled cluster CCSD energy : -199.3073961735945261
|
||
Iter. 2: Coupled cluster CCSD energy : -199.3185582585782925
|
||
Iter. 3: Coupled cluster CCSD energy : -199.3248050529997784
|
||
Iter. 4: Coupled cluster CCSD energy : -199.3253499141302711
|
||
Iter. 5: Coupled cluster CCSD energy : -199.3254860147345937
|
||
Iter. 6: Coupled cluster CCSD energy : -199.3254977308507421
|
||
Iter. 7: Coupled cluster CCSD energy : -199.3254843878013105
|
||
Iter. 8: Coupled cluster CCSD energy : -199.3254749583031185
|
||
Iter. 9: Coupled cluster CCSD energy : -199.3254714056105854
|
||
Iter. 10: Coupled cluster CCSD energy : -199.3254708456481694
|
||
Iter. 11: Coupled cluster CCSD energy : -199.3254701814262830
|
||
Iter. 12: Coupled cluster CCSD energy : -199.3254702872780229
|
||
Iter. 13: Coupled cluster CCSD energy : -199.3254702937977356
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.325470293798
|
||
Final 2-norm of the CC vector function: 8.71338955D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7321554971
|
||
|
||
Total RSTAR energy: -199.3394251907
|
||
|
||
Total CCSD energy: -199.3254702938
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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 0.3606816144 9.8146459875
|
||
2 0.3645964110 9.9211730214
|
||
3 0.7337188670 19.9655059931
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.964788679377676
|
||
@@ 1 2 -198.960873882795056
|
||
@@ 1 3 -198.591751426757838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1472 %
|
||
|
||
Double Excitation Contribution : 99.8528 %
|
||
|
||
||T1||/||T2|| : 0.0384
|
||
|
||
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 | 55 | | 0.016662 |
|
||
| 3 3 | 1 1 | 70 | | -0.016662 |
|
||
| 6 6 | 1 1 | 113 | | -0.018829 |
|
||
| 7 7 | 1 1 | 128 | | 0.018829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.566989 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.566989 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.384349 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.384349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.007674
|
||
|
||
Printed all double excitations greater than 0.199853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2241 %
|
||
|
||
Double Excitation Contribution : 99.7759 %
|
||
|
||
||T1||/||T2|| : 0.0474
|
||
|
||
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 | 55 | | -0.016984 |
|
||
| 3 3 | 1 1 | 70 | | -0.016984 |
|
||
| 5 5 | 1 1 | 85 | | -0.026279 |
|
||
| 6 6 | 1 1 | 113 | | 0.019226 |
|
||
| 7 7 | 1 1 | 128 | | 0.019226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.559854 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.559854 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.393845 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.393845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.009468
|
||
|
||
Printed all double excitations greater than 0.199776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.6996 %
|
||
|
||
Double Excitation Contribution : 73.3004 %
|
||
|
||
||T1||/||T2|| : 0.6035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.143779 |
|
||
| 1 1 | 4 2 | 31 | | 0.105276 |
|
||
| 5 5 | 1 1 | 85 | | 0.463921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.769062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9157
|
||
|
||
Printed all single excitations greater than 0.103343
|
||
|
||
Printed all double excitations greater than 0.171231
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
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 0.8084282825 21.9984526009
|
||
2 0.8266190081 22.4934474236
|
||
3 0.8482774724 23.0828042190
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.517042011312157
|
||
@@ 1 2 -198.498851285736549
|
||
@@ 1 3 -198.477192821364952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3686 % / 1.4169 %
|
||
|
||
||T1||/||T2|| : 7.4166
|
||
|
||
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 | 55 | | 0.527484 |
|
||
| 3 3 | 1 1 | 70 | | 0.527484 |
|
||
| 5 5 | 1 1 | 85 | | 0.436296 |
|
||
| 6 6 | 1 1 | 113 | | 0.324841 |
|
||
| 7 7 | 1 1 | 128 | | 0.324841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.027474 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.027474 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.037368 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051008 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198206
|
||
|
||
|
||
Printed all double excitations greater than 0.026725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2986 % / 1.6559 %
|
||
|
||
||T1||/||T2|| : 7.0826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.678378 |
|
||
| 2 2 | 1 1 | 55 | | -0.205496 |
|
||
| 3 3 | 1 1 | 70 | | -0.205496 |
|
||
| 5 5 | 1 1 | 85 | | 0.612402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.066783 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.050785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.198036
|
||
|
||
|
||
Printed all double excitations greater than 0.027961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3565 % / 1.5022 %
|
||
|
||
||T1||/||T2|| : 7.2665
|
||
|
||
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 | 55 | | 0.626290 |
|
||
| 3 3 | 1 1 | 70 | | -0.626290 |
|
||
| 6 6 | 1 1 | 113 | | 0.307570 |
|
||
| 7 7 | 1 1 | 128 | | -0.307570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.030649 |
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.030044 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.030649 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.030044 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.056350 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.056350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198133
|
||
|
||
|
||
Printed all double excitations greater than 0.027267
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.1038747427 2.8265755321
|
||
2 0.7384783936 20.0950192991
|
||
3 0.7662952289 20.8519538907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.221595551141405
|
||
@@ 2 2 -198.586991900192999
|
||
@@ 2 3 -198.559175064942053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1330 %
|
||
|
||
Double Excitation Contribution : 9.8670 %
|
||
|
||
||T1||/||T2|| : 3.0224
|
||
|
||
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 | 81 | | 0.940867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.269470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.189877
|
||
|
||
Printed all double excitations greater than 0.062824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.4029 %
|
||
|
||
Double Excitation Contribution : 87.5971 %
|
||
|
||
||T1||/||T2|| : 0.3763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.132804 |
|
||
| 5 6 | 1 1 | 81 | | 0.230754 |
|
||
| 5 6 | 2 1 | 82 | | -0.207052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.889856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.070435
|
||
|
||
Printed all double excitations greater than 0.187187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9123 %
|
||
|
||
Double Excitation Contribution : 5.0877 %
|
||
|
||
||T1||/||T2|| : 4.3192
|
||
|
||
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 | 31 | | 0.601909 |
|
||
| 5 6 | 2 1 | 82 | | -0.758393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.082694 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.063241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194846
|
||
|
||
Printed all double excitations greater than 0.045112
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.0677799786 1.8443870388
|
||
2 0.6755749475 18.3833294595
|
||
3 0.7350335251 20.0012796577
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.257690315222192
|
||
@@ 2 2 -198.649895346282165
|
||
@@ 2 3 -198.590436768736140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1818 % / 1.9062 %
|
||
|
||
||T1||/||T2|| : 6.8479
|
||
|
||
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 | 81 | | 0.978113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.109045 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.197901
|
||
|
||
|
||
Printed all double excitations greater than 0.028899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8745 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3865 % / 75.7390 %
|
||
|
||
||T1||/||T2|| : 0.5136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.226834 |
|
||
| 1 2 | 4 1 | 34 | | -0.106234 |
|
||
| 5 6 | 1 1 | 81 | | 0.326311 |
|
||
| 5 6 | 2 1 | 82 | | -0.126847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.830973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
|
||
Printed all single excitations greater than 0.091377
|
||
|
||
|
||
Printed all double excitations greater than 0.177905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3448 % / 1.7801 %
|
||
|
||
||T1||/||T2|| : 6.7867
|
||
|
||
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 | 31 | | 0.691946 |
|
||
| 5 6 | 2 1 | 82 | | -0.694378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.043615 |
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.055500 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.034887 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.029633 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.042772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.197864
|
||
|
||
|
||
Printed all double excitations greater than 0.029155
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.1038747427 2.8265755321
|
||
2 0.7384783936 20.0950192991
|
||
3 0.7662952289 20.8519538907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.221595551141405
|
||
@@ 3 2 -198.586991900192999
|
||
@@ 3 3 -198.559175064942053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1330 %
|
||
|
||
Double Excitation Contribution : 9.8670 %
|
||
|
||
||T1||/||T2|| : 3.0224
|
||
|
||
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 | 89 | | 0.940867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.269470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.189877
|
||
|
||
Printed all double excitations greater than 0.062824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.4029 %
|
||
|
||
Double Excitation Contribution : 87.5971 %
|
||
|
||
||T1||/||T2|| : 0.3763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.132804 |
|
||
| 5 7 | 1 1 | 89 | | 0.230754 |
|
||
| 5 7 | 2 1 | 90 | | -0.207052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.889856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.070435
|
||
|
||
Printed all double excitations greater than 0.187187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9123 %
|
||
|
||
Double Excitation Contribution : 5.0877 %
|
||
|
||
||T1||/||T2|| : 4.3192
|
||
|
||
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 | 39 | | 0.601909 |
|
||
| 5 7 | 2 1 | 90 | | -0.758393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.082694 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.063241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194846
|
||
|
||
Printed all double excitations greater than 0.045112
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.0677799786 1.8443870388
|
||
2 0.6755749475 18.3833294595
|
||
3 0.7350335251 20.0012796577
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.257690315222192
|
||
@@ 3 2 -198.649895346282165
|
||
@@ 3 3 -198.590436768736140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1818 % / 1.9062 %
|
||
|
||
||T1||/||T2|| : 6.8479
|
||
|
||
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 | 89 | | 0.978113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.109045 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.197901
|
||
|
||
|
||
Printed all double excitations greater than 0.028899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8745 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3865 % / 75.7390 %
|
||
|
||
||T1||/||T2|| : 0.5136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.226834 |
|
||
| 1 3 | 4 1 | 42 | | -0.106234 |
|
||
| 5 7 | 1 1 | 89 | | 0.326311 |
|
||
| 5 7 | 2 1 | 90 | | -0.126847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.830973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
|
||
Printed all single excitations greater than 0.091377
|
||
|
||
|
||
Printed all double excitations greater than 0.177905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3448 % / 1.7801 %
|
||
|
||
||T1||/||T2|| : 6.7867
|
||
|
||
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 | 39 | | 0.691946 |
|
||
| 5 7 | 2 1 | 90 | | -0.694378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.043615 |
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.055500 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.034887 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.029633 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.042772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.197864
|
||
|
||
|
||
Printed all double excitations greater than 0.029155
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.3606823396 9.8146657208
|
||
2 0.8487401920 23.0953954600
|
||
3 0.8721039273 23.7311550370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.964787954188807
|
||
@@ 4 2 -198.476730101757681
|
||
@@ 4 3 -198.453366366490087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0759 %
|
||
|
||
Double Excitation Contribution : 99.9241 %
|
||
|
||
||T1||/||T2|| : 0.0276
|
||
|
||
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 | 32 | | -0.011964 |
|
||
| 3 2 | 1 1 | 17 | | -0.011964 |
|
||
| 6 7 | 1 1 | 70 | | 0.013517 |
|
||
| 7 6 | 1 1 | 55 | | 0.013517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.814289 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.551965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.005510
|
||
|
||
Printed all double excitations greater than 0.199924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.2609 %
|
||
|
||
Double Excitation Contribution : 79.7391 %
|
||
|
||
||T1||/||T2|| : 0.5041
|
||
|
||
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 | 32 | | -0.287657 |
|
||
| 3 2 | 1 1 | 17 | | -0.287657 |
|
||
| 6 7 | 1 1 | 70 | | -0.133446 |
|
||
| 7 6 | 1 1 | 55 | | -0.133446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.469624 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.701617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.090024
|
||
|
||
Printed all double excitations greater than 0.178593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7971 %
|
||
|
||
Double Excitation Contribution : 6.2029 %
|
||
|
||
||T1||/||T2|| : 3.8886
|
||
|
||
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 | 32 | | 0.635039 |
|
||
| 3 2 | 1 1 | 17 | | -0.635039 |
|
||
| 6 7 | 1 1 | 70 | | 0.251465 |
|
||
| 7 6 | 1 1 | 55 | | -0.251465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.054261 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.054261 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.117849 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.117849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.193698
|
||
|
||
Printed all double excitations greater than 0.049811
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.3543660108 9.6427896704
|
||
2 0.7714110616 20.9911627822
|
||
3 0.8482790263 23.0828465014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.971104283014995
|
||
@@ 4 2 -198.554059232152326
|
||
@@ 4 3 -198.477191267514627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0899 % / 99.6231 %
|
||
|
||
||T1||/||T2|| : 0.0536
|
||
|
||
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 | 32 | | -0.021624 |
|
||
| 3 2 | 1 1 | 17 | | 0.021624 |
|
||
| 6 7 | 1 1 | 70 | | 0.027411 |
|
||
| 7 6 | 1 1 | 55 | | -0.027411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.834362 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.517607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.010714
|
||
|
||
|
||
Printed all double excitations greater than 0.199713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1083 % / 93.4108 %
|
||
|
||
||T1||/||T2|| : 0.2633
|
||
|
||
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 | 32 | | -0.156721 |
|
||
| 3 2 | 1 1 | 17 | | 0.156721 |
|
||
| 6 7 | 1 1 | 70 | | -0.083614 |
|
||
| 7 6 | 1 1 | 55 | | 0.083614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.476970 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.788760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.050915
|
||
|
||
|
||
Printed all double excitations greater than 0.193411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3567 % / 1.5019 %
|
||
|
||
||T1||/||T2|| : 7.2665
|
||
|
||
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 | 32 | | 0.626288 |
|
||
| 3 2 | 1 1 | 17 | | 0.626288 |
|
||
| 6 7 | 1 1 | 70 | | 0.307576 |
|
||
| 7 6 | 1 1 | 55 | | 0.307576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.030676 |
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.030073 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.030676 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.030073 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.056319 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.056319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198133
|
||
|
||
|
||
Printed all double excitations greater than 0.027266
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
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 0.4800960432 13.0640778892
|
||
2 0.7996452820 21.7594549997
|
||
3 0.8349962632 22.7214041319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.845374250597416
|
||
@@ 5 2 -198.525825011817261
|
||
@@ 5 3 -198.490474030594044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1622 %
|
||
|
||
Double Excitation Contribution : 5.8378 %
|
||
|
||
||T1||/||T2|| : 4.0162
|
||
|
||
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 | 114 | | 0.224169 |
|
||
| 3 7 | 1 1 | 129 | | 0.224169 |
|
||
| 5 1 | 1 2 | 29 | | 0.895000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.052566 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.049868 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.106417 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.085126 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.085126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194074
|
||
|
||
Printed all double excitations greater than 0.048323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9866 %
|
||
|
||
Double Excitation Contribution : 8.0134 %
|
||
|
||
||T1||/||T2|| : 3.3881
|
||
|
||
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 | 114 | | -0.670886 |
|
||
| 3 7 | 1 1 | 129 | | 0.670886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.106145 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.106145 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061317 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061317 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.103174 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.103174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.191819
|
||
|
||
Printed all double excitations greater than 0.056616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0516 %
|
||
|
||
Double Excitation Contribution : 91.9484 %
|
||
|
||
||T1||/||T2|| : 0.2959
|
||
|
||
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 | 114 | | -0.200201 |
|
||
| 3 7 | 1 1 | 129 | | 0.200201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.644329 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.644329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.056751
|
||
|
||
Printed all double excitations greater than 0.191779
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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 0.1332654335 3.6263369135
|
||
2 0.3775068692 10.2724844603
|
||
3 0.3789394855 10.3114679325
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.192204860273932
|
||
@@ 5 2 -198.947963424573913
|
||
@@ 5 3 -198.946530808289310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1099 % / 0.4086 %
|
||
|
||
||T1||/||T2|| : 13.8523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.983075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003160 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.008352 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008973 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007789 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009202 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003765 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005500 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005081 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007995 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007970 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011238 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007405 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004037 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004490 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004490 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007325 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009434 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011008 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004369 |
|
||
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007077 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003713 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007995 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.009382 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003871 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003798 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003713 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004939 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003628 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003134 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003635 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004577 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.002998 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003134 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003635 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004577 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.002998 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003513 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005874 |
|
||
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003143 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004305 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.002918 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003513 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005874 |
|
||
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003143 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004289 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.002990 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003717 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003245 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004209 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003199 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004289 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.002990 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003717 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003245 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004209 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003199 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | 0.003007 |
|
||
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.003037 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003753 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003470 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003333 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004701 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003027 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004079 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004127 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005492 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003685 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (-) 16219 | -0.002935 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003223 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003380 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004323 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003958 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004787 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007643 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003333 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004701 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003027 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004079 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004127 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005492 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003685 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (-) 18349 | -0.002935 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003223 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003380 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004323 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004787 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007643 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003958 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006786 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003867 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004410 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003649 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008444 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003845 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003461 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004676 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.002966 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003284 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004575 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.002977 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006786 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003867 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004410 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003649 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008444 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003845 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003461 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004676 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.002966 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003284 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004575 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.002977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.002880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0855 % / 99.5267 %
|
||
|
||
||T1||/||T2|| : 0.0624
|
||
|
||
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 | 114 | | 0.036699 |
|
||
| 3 7 | 1 1 | 129 | | -0.036699 |
|
||
| 6 2 | 1 1 | 57 | | -0.019488 |
|
||
| 7 3 | 1 1 | 72 | | 0.019488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.695074 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.012456
|
||
|
||
|
||
Printed all double excitations greater than 0.199612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0833 % / 99.4036 %
|
||
|
||
||T1||/||T2|| : 0.0718
|
||
|
||
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 | 114 | | -0.037454 |
|
||
| 3 7 | 1 1 | 129 | | -0.037454 |
|
||
| 5 1 | 1 1 | 1 | | -0.016028 |
|
||
| 5 1 | 1 2 | 29 | | -0.029580 |
|
||
| 6 2 | 1 1 | 57 | | 0.019252 |
|
||
| 7 3 | 1 1 | 72 | | 0.019252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.694581 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.694581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.014326
|
||
|
||
|
||
Printed all double excitations greater than 0.199486
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.1698046381 4.6206192492
|
||
2 0.6721378875 18.2898022976
|
||
3 0.7019040601 19.0997810587
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.155665655653479
|
||
@@ 6 2 -198.653332406344589
|
||
@@ 6 3 -198.623566233668356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4466 %
|
||
|
||
Double Excitation Contribution : 15.5534 %
|
||
|
||
||T1||/||T2|| : 2.3301
|
||
|
||
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 | 31 | | 0.911058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.354871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.183790
|
||
|
||
Printed all double excitations greater than 0.078876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6564 %
|
||
|
||
Double Excitation Contribution : 84.3436 %
|
||
|
||
||T1||/||T2|| : 0.4308
|
||
|
||
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 | 83 | | -0.144053 |
|
||
| 5 2 | 1 1 | 31 | | 0.346733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.871314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.079136
|
||
|
||
Printed all double excitations greater than 0.183678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6069 %
|
||
|
||
Double Excitation Contribution : 7.3931 %
|
||
|
||
||T1||/||T2|| : 3.5392
|
||
|
||
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 | 82 | | 0.945455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.109041 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.147179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.192465
|
||
|
||
Printed all double excitations greater than 0.054380
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.1513311824 4.1179309482
|
||
2 0.5968834619 16.2420252105
|
||
3 0.6845725478 18.6281666165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.174139111361086
|
||
@@ 6 2 -198.728586831892358
|
||
@@ 6 3 -198.640897746045539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1482 % / 2.9264 %
|
||
|
||
||T1||/||T2|| : 5.6147
|
||
|
||
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 | 31 | | 0.973815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.148138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.196901
|
||
|
||
|
||
Printed all double excitations greater than 0.035069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.8596 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2616 % / 66.8788 %
|
||
|
||
||T1||/||T2|| : 0.6681
|
||
|
||
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 | 83 | | -0.235493 |
|
||
| 5 2 | 1 1 | 31 | | 0.463224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.777356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
|
||
Printed all single excitations greater than 0.111103
|
||
|
||
|
||
Printed all double excitations greater than 0.166301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4940 % / 1.6278 %
|
||
|
||
||T1||/||T2|| : 6.7919
|
||
|
||
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 | 82 | | 0.960755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.039915 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.072920 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.049070 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.029636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.197867
|
||
|
||
|
||
Printed all double excitations greater than 0.029133
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.1698046381 4.6206192492
|
||
2 0.6721378875 18.2898022976
|
||
3 0.7019040601 19.0997810587
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.155665655653479
|
||
@@ 7 2 -198.653332406344589
|
||
@@ 7 3 -198.623566233668356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4466 %
|
||
|
||
Double Excitation Contribution : 15.5534 %
|
||
|
||
||T1||/||T2|| : 2.3301
|
||
|
||
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 | 39 | | 0.911058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.354871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.183790
|
||
|
||
Printed all double excitations greater than 0.078876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6564 %
|
||
|
||
Double Excitation Contribution : 84.3436 %
|
||
|
||
||T1||/||T2|| : 0.4308
|
||
|
||
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 | 91 | | -0.144053 |
|
||
| 5 3 | 1 1 | 39 | | 0.346733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.871314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.079136
|
||
|
||
Printed all double excitations greater than 0.183678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6069 %
|
||
|
||
Double Excitation Contribution : 7.3931 %
|
||
|
||
||T1||/||T2|| : 3.5392
|
||
|
||
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 | 90 | | 0.945455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.109041 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.147179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.192465
|
||
|
||
Printed all double excitations greater than 0.054380
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.1513311824 4.1179309482
|
||
2 0.5968834619 16.2420252105
|
||
3 0.6845725478 18.6281666165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.174139111361086
|
||
@@ 7 2 -198.728586831892386
|
||
@@ 7 3 -198.640897746045539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1482 % / 2.9264 %
|
||
|
||
||T1||/||T2|| : 5.6147
|
||
|
||
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 | 39 | | 0.973815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.148138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.196901
|
||
|
||
|
||
Printed all double excitations greater than 0.035069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.8596 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2616 % / 66.8788 %
|
||
|
||
||T1||/||T2|| : 0.6681
|
||
|
||
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 | 91 | | -0.235493 |
|
||
| 5 3 | 1 1 | 39 | | 0.463224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.777356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
|
||
Printed all single excitations greater than 0.111103
|
||
|
||
|
||
Printed all double excitations greater than 0.166301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4940 % / 1.6278 %
|
||
|
||
||T1||/||T2|| : 6.7919
|
||
|
||
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 | 90 | | 0.960755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.039915 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.072920 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.049070 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.029636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.197867
|
||
|
||
|
||
Printed all double excitations greater than 0.029133
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.3755440392 10.2190731375
|
||
2 0.7996459296 21.7594726220
|
||
3 0.8028308436 21.8461385416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.949926254632686
|
||
@@ 8 2 -198.525824364207296
|
||
@@ 8 3 -198.522639450168015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0962 %
|
||
|
||
Double Excitation Contribution : 99.9038 %
|
||
|
||
||T1||/||T2|| : 0.0310
|
||
|
||
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 | 70 | | 0.018152 |
|
||
| 3 6 | 1 1 | 55 | | -0.018152 |
|
||
| 6 3 | 1 1 | 32 | | -0.009927 |
|
||
| 7 2 | 1 1 | 17 | | 0.009927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.696335 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.696335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.006203
|
||
|
||
Printed all double excitations greater than 0.199904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9865 %
|
||
|
||
Double Excitation Contribution : 8.0135 %
|
||
|
||
||T1||/||T2|| : 3.3880
|
||
|
||
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 | 70 | | 0.670886 |
|
||
| 3 6 | 1 1 | 55 | | 0.670885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.106144 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.106144 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.103179 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.103179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.191819
|
||
|
||
Printed all double excitations greater than 0.056616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4367 %
|
||
|
||
Double Excitation Contribution : 5.5633 %
|
||
|
||
||T1||/||T2|| : 4.1201
|
||
|
||
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 | 70 | | -0.679800 |
|
||
| 3 6 | 1 1 | 55 | | 0.679801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.109213 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.109213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194357
|
||
|
||
Printed all double excitations greater than 0.047173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.3775071163 10.2724911829
|
||
2 0.7480811702 20.3563241438
|
||
3 0.7850656271 21.3627224102
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.947963177525736
|
||
@@ 8 2 -198.577389123550205
|
||
@@ 8 3 -198.540404666657054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0854 % / 99.5268 %
|
||
|
||
||T1||/||T2|| : 0.0624
|
||
|
||
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 | 70 | | -0.036696 |
|
||
| 3 6 | 1 1 | 55 | | -0.036696 |
|
||
| 6 3 | 1 1 | 32 | | 0.019486 |
|
||
| 7 2 | 1 1 | 17 | | 0.019486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695074 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.012455
|
||
|
||
|
||
Printed all double excitations greater than 0.199612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.7760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1332 % / 86.0907 %
|
||
|
||
||T1||/||T2|| : 0.3997
|
||
|
||
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 | 70 | | 0.250804 |
|
||
| 3 6 | 1 1 | 55 | | -0.250804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.624195 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.624195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
|
||
Printed all single excitations greater than 0.074232
|
||
|
||
|
||
Printed all double excitations greater than 0.185714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1862 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4501 % / 1.3637 %
|
||
|
||
||T1||/||T2|| : 7.3575
|
||
|
||
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 | 70 | | 0.687376 |
|
||
| 3 6 | 1 1 | 55 | | 0.687376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.054798 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.054798 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.036110 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.036110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198178
|
||
|
||
|
||
Printed all double excitations greater than 0.026935
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3254702937977356
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3526191919299038
|
||
Iter. 2: Coupled cluster CC3 energy : -199.3500239285146449
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3525425607391526
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3528312655279819
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3528022143410112
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3528181368735659
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3528173215980246
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3528092023645968
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3528115456796286
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3528104792462443
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3528112891503667
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3528113082315087
|
||
Iter. 13: Coupled cluster CC3 energy : -199.3528113410233118
|
||
Iter. 14: Coupled cluster CC3 energy : -199.3528112514496797
|
||
Iter. 15: Coupled cluster CC3 energy : -199.3528112745684382
|
||
Iter. 16: Coupled cluster CC3 energy : -199.3528112989040721
|
||
Iter. 17: Coupled cluster CC3 energy : -199.3528113055777453
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.352811305578
|
||
Final 2-norm of the CC vector function: 3.35839681D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7321554971
|
||
|
||
Total RSTAR energy: -199.3254702938
|
||
|
||
Total CC3 energy: -199.3528113056
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.733719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2049413115 5.5767367675
|
||
2 0.2122447099 5.7754723487
|
||
3 0.5943494509 16.1730712645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.147869994085994
|
||
@@ 1 2 -199.140566595638120
|
||
@@ 1 3 -198.758461854639563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0740 %
|
||
|
||
Double Excitation Contribution : 99.9260 %
|
||
|
||
||T1||/||T2|| : 0.0272
|
||
|
||
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 | 55 | | 0.010391 |
|
||
| 3 3 | 1 1 | 70 | | -0.010391 |
|
||
| 6 6 | 1 1 | 113 | | -0.013139 |
|
||
| 7 7 | 1 1 | 128 | | 0.013139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.587593 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.587593 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.352336 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.352336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.005442
|
||
|
||
Printed all double excitations greater than 0.199926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1246 %
|
||
|
||
Double Excitation Contribution : 99.8754 %
|
||
|
||
||T1||/||T2|| : 0.0353
|
||
|
||
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 | 55 | | -0.011154 |
|
||
| 3 3 | 1 1 | 70 | | -0.011154 |
|
||
| 5 5 | 1 1 | 85 | | -0.020891 |
|
||
| 6 6 | 1 1 | 113 | | 0.013405 |
|
||
| 7 7 | 1 1 | 128 | | 0.013405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.571342 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.571342 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.376914 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.376914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.007060
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2195 %
|
||
|
||
Double Excitation Contribution : 88.7805 %
|
||
|
||
||T1||/||T2|| : 0.3555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.094039 |
|
||
| 1 1 | 4 2 | 31 | | 0.079657 |
|
||
| 5 5 | 1 1 | 85 | | 0.297431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.198942 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.198942 |
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.697622 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.339457 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.339457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.066991
|
||
|
||
Printed all double excitations greater than 0.188447
|
||
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= 0.594349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209119 5.690416
|
||
2 0.216210 5.883365
|
||
3 0.600200 16.332266
|
||
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= 0.600200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208949 5.685783
|
||
2 0.216049 5.879003
|
||
3 0.599967 16.325931
|
||
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= 0.599967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208955 5.685962
|
||
2 0.216056 5.879174
|
||
3 0.599975 16.326141
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.752836653759658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0759 %
|
||
|
||
Double Excitation Contribution : 99.9241 %
|
||
|
||
||T1||/||T2|| : 0.0276
|
||
|
||
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 | 55 | | 0.010590 |
|
||
| 3 3 | 1 1 | 70 | | -0.010590 |
|
||
| 6 6 | 1 1 | 113 | | -0.013324 |
|
||
| 7 7 | 1 1 | 128 | | 0.013324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.586053 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.586053 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.354563 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.354563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.005510
|
||
|
||
Printed all double excitations greater than 0.199924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1264 %
|
||
|
||
Double Excitation Contribution : 99.8736 %
|
||
|
||
||T1||/||T2|| : 0.0356
|
||
|
||
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 | 55 | | -0.011341 |
|
||
| 3 3 | 1 1 | 70 | | -0.011341 |
|
||
| 5 5 | 1 1 | 85 | | -0.020876 |
|
||
| 6 6 | 1 1 | 113 | | 0.013578 |
|
||
| 7 7 | 1 1 | 128 | | 0.013578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.570376 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.570376 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.378125 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.378125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.007110
|
||
|
||
Printed all double excitations greater than 0.199874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.6546 %
|
||
|
||
Double Excitation Contribution : 88.3454 %
|
||
|
||
||T1||/||T2|| : 0.3632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.096936 |
|
||
| 1 1 | 4 2 | 31 | | 0.081388 |
|
||
| 5 5 | 1 1 | 85 | | 0.302785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.192015 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.192015 |
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.708787 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.327819 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.327819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.068278
|
||
|
||
Printed all double excitations greater than 0.187984
|
||
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= 0.216056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219195 5.964597
|
||
2 0.225841 6.145459
|
||
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= 0.225841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218953 5.958022
|
||
2 0.225611 6.139197
|
||
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= 0.225611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218959 5.958168
|
||
2 0.225617 6.139342
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -199.127194636927129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0805 %
|
||
|
||
Double Excitation Contribution : 99.9195 %
|
||
|
||
||T1||/||T2|| : 0.0284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.011060 |
|
||
| 3 3 | 1 1 | 70 | | -0.011060 |
|
||
| 6 6 | 1 1 | 113 | | -0.013774 |
|
||
| 7 7 | 1 1 | 128 | | 0.013774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.582742 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.582742 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.359276 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.359276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.005676
|
||
|
||
Printed all double excitations greater than 0.199919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1309 %
|
||
|
||
Double Excitation Contribution : 99.8691 %
|
||
|
||
||T1||/||T2|| : 0.0362
|
||
|
||
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 | 55 | | -0.011785 |
|
||
| 3 3 | 1 1 | 70 | | -0.011785 |
|
||
| 5 5 | 1 1 | 85 | | -0.020907 |
|
||
| 6 6 | 1 1 | 113 | | 0.013995 |
|
||
| 7 7 | 1 1 | 128 | | 0.013995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.568242 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.568242 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.380772 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.380772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.007237
|
||
|
||
Printed all double excitations greater than 0.199869
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.218959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219121 5.962585
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219117 5.962479
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -199.133694234927702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0805 %
|
||
|
||
Double Excitation Contribution : 99.9195 %
|
||
|
||
||T1||/||T2|| : 0.0284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.011060 |
|
||
| 3 3 | 1 1 | 70 | | -0.011060 |
|
||
| 6 6 | 1 1 | 113 | | -0.013777 |
|
||
| 7 7 | 1 1 | 128 | | 0.013777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.582724 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.582724 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.359299 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.359299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.005676
|
||
|
||
Printed all double excitations greater than 0.199919
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.848277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8046254253 21.8949715933
|
||
2 0.8167222734 22.2241435731
|
||
3 0.8274885876 22.5171098876
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.548185880264327
|
||
@@ 1 2 -198.536089032224112
|
||
@@ 1 3 -198.525322717939162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3998 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5878 % / 4.0124 %
|
||
|
||
||T1||/||T2|| : 4.1057
|
||
|
||
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 | 55 | | 0.475757 |
|
||
| 3 3 | 1 1 | 70 | | 0.475757 |
|
||
| 5 5 | 1 1 | 85 | | 0.556148 |
|
||
| 6 6 | 1 1 | 113 | | 0.279129 |
|
||
| 7 7 | 1 1 | 128 | | 0.279129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.075097 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.075097 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.060675 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067390 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067390 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.062211 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.062211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.194319
|
||
|
||
|
||
Printed all double excitations greater than 0.047330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.0818 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5466 % / 17.3716 %
|
||
|
||
||T1||/||T2|| : 1.7835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.431949 |
|
||
| 2 2 | 1 1 | 55 | | -0.391607 |
|
||
| 3 3 | 1 1 | 70 | | -0.391607 |
|
||
| 5 5 | 1 1 | 85 | | 0.378364 |
|
||
| 6 6 | 1 1 | 113 | | -0.226829 |
|
||
| 7 7 | 1 1 | 128 | | -0.226829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.168699 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.190751 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.168699 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.190751 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.184072 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.184072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.174450
|
||
|
||
|
||
Printed all double excitations greater than 0.097812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2356 %
|
||
|
||
Double Excitation Contribution (+/-): 4.6487 % / 11.1157 %
|
||
|
||
||T1||/||T2|| : 2.3116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.725266 |
|
||
| 5 5 | 1 1 | 85 | | 0.514368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.144413 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.123197 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.144413 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.123197 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.163401 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.163401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.183560
|
||
|
||
|
||
Printed all double excitations greater than 0.079409
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804718 21.897499
|
||
2 0.817094 22.234252
|
||
3 0.827823 22.526202
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804718 21.897494
|
||
2 0.817089 22.234120
|
||
3 0.827818 22.526077
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.524993192352042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6237 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5051 % / 3.8712 %
|
||
|
||
||T1||/||T2|| : 4.1953
|
||
|
||
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 | 55 | | 0.478404 |
|
||
| 3 3 | 1 1 | 70 | | 0.478404 |
|
||
| 5 5 | 1 1 | 85 | | 0.552212 |
|
||
| 6 6 | 1 1 | 113 | | 0.280682 |
|
||
| 7 7 | 1 1 | 128 | | 0.280682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.072390 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.072390 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.060138 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067382 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067382 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.059395 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.059395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.194549
|
||
|
||
|
||
Printed all double excitations greater than 0.046374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.2613 %
|
||
|
||
Double Excitation Contribution (+/-): 6.2048 % / 16.5339 %
|
||
|
||
||T1||/||T2|| : 1.8433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.446156 |
|
||
| 2 2 | 1 1 | 55 | | -0.383508 |
|
||
| 3 3 | 1 1 | 70 | | -0.383508 |
|
||
| 5 5 | 1 1 | 85 | | 0.398434 |
|
||
| 6 6 | 1 1 | 113 | | -0.222075 |
|
||
| 7 7 | 1 1 | 128 | | -0.222075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.163872 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.185671 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.163872 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.185671 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.178527 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.178527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.175797
|
||
|
||
|
||
Printed all double excitations greater than 0.095370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.0890 %
|
||
|
||
Double Excitation Contribution (+/-): 5.0074 % / 11.9036 %
|
||
|
||
||T1||/||T2|| : 2.2166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.724614 |
|
||
| 5 5 | 1 1 | 85 | | 0.507471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.150262 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.129327 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.150262 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.129327 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.169844 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.169844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.182306
|
||
|
||
|
||
Printed all double excitations greater than 0.082246
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.817089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804761 21.898652
|
||
2 0.817275 22.239180
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.817275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804761 21.898656
|
||
2 0.817274 22.239145
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.535537746875008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7309 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4630 % / 3.8061 %
|
||
|
||
||T1||/||T2|| : 4.2401
|
||
|
||
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 | 55 | | 0.479649 |
|
||
| 3 3 | 1 1 | 70 | | 0.479649 |
|
||
| 5 5 | 1 1 | 85 | | 0.550323 |
|
||
| 6 6 | 1 1 | 113 | | 0.281439 |
|
||
| 7 7 | 1 1 | 128 | | 0.281439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.070979 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.070979 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.059896 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067374 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067374 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.058078 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.058078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.194660
|
||
|
||
|
||
Printed all double excitations greater than 0.045909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.8928 %
|
||
|
||
Double Excitation Contribution (+/-): 6.0239 % / 16.0833 %
|
||
|
||
||T1||/||T2|| : 1.8771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.453157 |
|
||
| 2 2 | 1 1 | 55 | | -0.379460 |
|
||
| 3 3 | 1 1 | 70 | | -0.379460 |
|
||
| 5 5 | 1 1 | 85 | | 0.408379 |
|
||
| 6 6 | 1 1 | 113 | | -0.219670 |
|
||
| 7 7 | 1 1 | 128 | | -0.219670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.161260 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.182847 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.161260 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.182847 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.175480 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.175480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.176514
|
||
|
||
|
||
Printed all double excitations greater than 0.094037
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.804761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804808 21.899934
|
||
|
||
Converged root to diff. -0.000047 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.548003501155591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8511 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4161 % / 3.7329 %
|
||
|
||
||T1||/||T2|| : 4.2920
|
||
|
||
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 | 55 | | 0.481048 |
|
||
| 3 3 | 1 1 | 70 | | 0.481048 |
|
||
| 5 5 | 1 1 | 85 | | 0.548221 |
|
||
| 6 6 | 1 1 | 113 | | 0.282237 |
|
||
| 7 7 | 1 1 | 128 | | 0.282237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.045783 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.069373 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.045783 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.069373 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.059632 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067359 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067359 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.056525 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.056525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.194783
|
||
|
||
|
||
Printed all double excitations greater than 0.045383
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.766295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0959750152 2.6116130144
|
||
2 0.5918866743 16.1060557041
|
||
3 0.7636617075 20.7802921286
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.256836290331648
|
||
@@ 2 2 -198.760924631242233
|
||
@@ 2 3 -198.589149598100732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8420 %
|
||
|
||
Double Excitation Contribution : 15.1580 %
|
||
|
||
||T1||/||T2|| : 2.3658
|
||
|
||
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 | 81 | | 0.912751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.348510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.184219
|
||
|
||
Printed all double excitations greater than 0.077867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0801 %
|
||
|
||
Double Excitation Contribution : 88.9199 %
|
||
|
||
||T1||/||T2|| : 0.3530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.081791 |
|
||
| 5 6 | 1 1 | 81 | | 0.310513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.899734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.066573
|
||
|
||
Printed all double excitations greater than 0.188595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0066 %
|
||
|
||
Double Excitation Contribution : 7.9934 %
|
||
|
||
||T1||/||T2|| : 3.3927
|
||
|
||
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 | 31 | | 0.614705 |
|
||
| 5 6 | 2 1 | 82 | | -0.728228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.060734 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.100443 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.098542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.191840
|
||
|
||
Printed all double excitations greater than 0.056545
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.763662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.095986 2.611916
|
||
2 0.591979 16.108567
|
||
3 0.763660 20.780247
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.589151258014226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8454 %
|
||
|
||
Double Excitation Contribution : 15.1546 %
|
||
|
||
||T1||/||T2|| : 2.3661
|
||
|
||
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 | 81 | | 0.912770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.348460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.184223
|
||
|
||
Printed all double excitations greater than 0.077858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0791 %
|
||
|
||
Double Excitation Contribution : 88.9209 %
|
||
|
||
||T1||/||T2|| : 0.3530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.081791 |
|
||
| 5 6 | 1 1 | 81 | | 0.310495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.899740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.066570
|
||
|
||
Printed all double excitations greater than 0.188596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0066 %
|
||
|
||
Double Excitation Contribution : 7.9934 %
|
||
|
||
||T1||/||T2|| : 3.3927
|
||
|
||
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 | 31 | | 0.614704 |
|
||
| 5 6 | 2 1 | 82 | | -0.728230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.060735 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.100440 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.098543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.191840
|
||
|
||
Printed all double excitations greater than 0.056545
|
||
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= 0.591979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096738 2.632382
|
||
2 0.597577 16.260909
|
||
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= 0.597577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096715 2.631760
|
||
2 0.597404 16.256200
|
||
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= 0.597404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096716 2.631779
|
||
2 0.597410 16.256350
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.755401430346552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0715 %
|
||
|
||
Double Excitation Contribution : 14.9285 %
|
||
|
||
||T1||/||T2|| : 2.3872
|
||
|
||
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 | 81 | | 0.914012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.345463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.184468
|
||
|
||
Printed all double excitations greater than 0.077275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0317 %
|
||
|
||
Double Excitation Contribution : 88.9683 %
|
||
|
||
||T1||/||T2|| : 0.3521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.083194 |
|
||
| 5 6 | 1 1 | 81 | | 0.308938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.899461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.066428
|
||
|
||
Printed all double excitations greater than 0.188646
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.096716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098668 2.684889
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.098668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098661 2.684711
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.254150006846430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6230 %
|
||
|
||
Double Excitation Contribution : 14.3770 %
|
||
|
||
||T1||/||T2|| : 2.4404
|
||
|
||
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 | 81 | | 0.917028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.338011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.185065
|
||
|
||
Printed all double excitations greater than 0.075834
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.735034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0652295227 1.7749856029
|
||
2 0.5242589418 14.2658114921
|
||
3 0.7308780191 19.8882025881
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.287581782919716
|
||
@@ 2 2 -198.828552363731490
|
||
@@ 2 3 -198.621933286487689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1933 % / 2.9456 %
|
||
|
||
||T1||/||T2|| : 5.5550
|
||
|
||
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 | 81 | | 0.972768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.144361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.196836
|
||
|
||
|
||
Printed all double excitations greater than 0.035434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.7161 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3975 % / 74.8864 %
|
||
|
||
||T1||/||T2|| : 0.5267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.143840 |
|
||
| 1 2 | 4 1 | 34 | | -0.094949 |
|
||
| 5 6 | 1 1 | 81 | | 0.417666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.832531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
|
||
Printed all single excitations greater than 0.093201
|
||
|
||
|
||
Printed all double excitations greater than 0.176956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4445 % / 2.7456 %
|
||
|
||
||T1||/||T2|| : 5.5088
|
||
|
||
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 | 31 | | 0.706721 |
|
||
| 5 6 | 2 1 | 82 | | -0.669480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.086357 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.052251 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.039943 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.059395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.196784
|
||
|
||
|
||
Printed all double excitations greater than 0.035722
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.730878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065239 1.775246
|
||
2 0.524408 14.269875
|
||
3 0.730865 19.887854
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.621946111712901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1933 % / 2.9446 %
|
||
|
||
||T1||/||T2|| : 5.5560
|
||
|
||
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 | 81 | | 0.972774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.144324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.196837
|
||
|
||
|
||
Printed all double excitations greater than 0.035428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.7151 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3979 % / 74.8871 %
|
||
|
||
||T1||/||T2|| : 0.5267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.143882 |
|
||
| 1 2 | 4 1 | 34 | | -0.094968 |
|
||
| 5 6 | 1 1 | 81 | | 0.417629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.832524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
|
||
Printed all single excitations greater than 0.093199
|
||
|
||
|
||
Printed all double excitations greater than 0.176958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4445 % / 2.7457 %
|
||
|
||
||T1||/||T2|| : 5.5087
|
||
|
||
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 | 31 | | 0.706721 |
|
||
| 5 6 | 2 1 | 82 | | -0.669482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.086357 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.052251 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.039942 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.059395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.196784
|
||
|
||
|
||
Printed all double excitations greater than 0.035722
|
||
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= 0.524408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065918 1.793708
|
||
2 0.531365 14.459182
|
||
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= 0.531365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065902 1.793297
|
||
2 0.531145 14.453188
|
||
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= 0.531145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065903 1.793305
|
||
2 0.531152 14.453371
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.821659686738855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1924 % / 2.8879 %
|
||
|
||
||T1||/||T2|| : 5.6093
|
||
|
||
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 | 81 | | 0.973099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.142656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.196896
|
||
|
||
|
||
Printed all double excitations greater than 0.035102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.7182 %
|
||
|
||
Double Excitation Contribution (+/-): 3.4035 % / 74.8783 %
|
||
|
||
||T1||/||T2|| : 0.5267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.147115 |
|
||
| 1 2 | 4 1 | 34 | | -0.095409 |
|
||
| 5 6 | 1 1 | 81 | | 0.415768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.831768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
|
||
Printed all single excitations greater than 0.093205
|
||
|
||
|
||
Printed all double excitations greater than 0.176954
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.065903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067268 1.830456
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.067268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067268 1.830444
|
||
|
||
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 -199.285543720365155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1910 % / 2.7829 %
|
||
|
||
||T1||/||T2|| : 5.7119
|
||
|
||
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 | 81 | | 0.973696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.139488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.197004
|
||
|
||
|
||
Printed all double excitations greater than 0.034490
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.766295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0959750152 2.6116130144
|
||
2 0.5918866743 16.1060557041
|
||
3 0.7636617075 20.7802921286
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.256836290331620
|
||
@@ 3 2 -198.760924631242233
|
||
@@ 3 3 -198.589149598100704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8420 %
|
||
|
||
Double Excitation Contribution : 15.1580 %
|
||
|
||
||T1||/||T2|| : 2.3658
|
||
|
||
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 | 89 | | 0.912751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.348510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.184219
|
||
|
||
Printed all double excitations greater than 0.077867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0801 %
|
||
|
||
Double Excitation Contribution : 88.9199 %
|
||
|
||
||T1||/||T2|| : 0.3530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.081791 |
|
||
| 5 7 | 1 1 | 89 | | 0.310513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.899734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.066573
|
||
|
||
Printed all double excitations greater than 0.188595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0066 %
|
||
|
||
Double Excitation Contribution : 7.9934 %
|
||
|
||
||T1||/||T2|| : 3.3927
|
||
|
||
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 | 39 | | 0.614705 |
|
||
| 5 7 | 2 1 | 90 | | -0.728228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.060734 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.100443 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.098542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.191840
|
||
|
||
Printed all double excitations greater than 0.056545
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.763662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.095986 2.611916
|
||
2 0.591979 16.108567
|
||
3 0.763660 20.780247
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.589151258014226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8454 %
|
||
|
||
Double Excitation Contribution : 15.1546 %
|
||
|
||
||T1||/||T2|| : 2.3661
|
||
|
||
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 | 89 | | 0.912770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.348460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.184223
|
||
|
||
Printed all double excitations greater than 0.077858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0791 %
|
||
|
||
Double Excitation Contribution : 88.9209 %
|
||
|
||
||T1||/||T2|| : 0.3530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.081791 |
|
||
| 5 7 | 1 1 | 89 | | 0.310495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.899740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.066570
|
||
|
||
Printed all double excitations greater than 0.188596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0066 %
|
||
|
||
Double Excitation Contribution : 7.9934 %
|
||
|
||
||T1||/||T2|| : 3.3927
|
||
|
||
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 | 39 | | 0.614704 |
|
||
| 5 7 | 2 1 | 90 | | -0.728230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.060735 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.100440 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.098543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.191840
|
||
|
||
Printed all double excitations greater than 0.056545
|
||
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= 0.591979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096738 2.632382
|
||
2 0.597577 16.260909
|
||
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= 0.597577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096715 2.631760
|
||
2 0.597404 16.256200
|
||
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= 0.597404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096716 2.631779
|
||
2 0.597410 16.256350
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.755401430346524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0715 %
|
||
|
||
Double Excitation Contribution : 14.9285 %
|
||
|
||
||T1||/||T2|| : 2.3872
|
||
|
||
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 | 89 | | 0.914012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.345463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.184468
|
||
|
||
Printed all double excitations greater than 0.077275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0317 %
|
||
|
||
Double Excitation Contribution : 88.9683 %
|
||
|
||
||T1||/||T2|| : 0.3521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.083194 |
|
||
| 5 7 | 1 1 | 89 | | 0.308938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.899461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.066428
|
||
|
||
Printed all double excitations greater than 0.188646
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.096716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098668 2.684889
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.098668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098661 2.684711
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.254150006846430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6230 %
|
||
|
||
Double Excitation Contribution : 14.3770 %
|
||
|
||
||T1||/||T2|| : 2.4404
|
||
|
||
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 | 89 | | 0.917028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.338011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.185065
|
||
|
||
Printed all double excitations greater than 0.075834
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.735034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0652295227 1.7749856029
|
||
2 0.5242589418 14.2658114921
|
||
3 0.7308780191 19.8882025881
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.287581782919688
|
||
@@ 3 2 -198.828552363731461
|
||
@@ 3 3 -198.621933286487661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1933 % / 2.9456 %
|
||
|
||
||T1||/||T2|| : 5.5550
|
||
|
||
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 | 89 | | 0.972768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.144361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.196836
|
||
|
||
|
||
Printed all double excitations greater than 0.035434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.7161 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3975 % / 74.8864 %
|
||
|
||
||T1||/||T2|| : 0.5267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.143840 |
|
||
| 1 3 | 4 1 | 42 | | -0.094949 |
|
||
| 5 7 | 1 1 | 89 | | 0.417666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.832531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
|
||
Printed all single excitations greater than 0.093201
|
||
|
||
|
||
Printed all double excitations greater than 0.176956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4445 % / 2.7456 %
|
||
|
||
||T1||/||T2|| : 5.5088
|
||
|
||
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 | 39 | | 0.706721 |
|
||
| 5 7 | 2 1 | 90 | | -0.669480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.086357 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.052251 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.039943 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.059395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.196784
|
||
|
||
|
||
Printed all double excitations greater than 0.035722
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.730878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065239 1.775246
|
||
2 0.524408 14.269875
|
||
3 0.730865 19.887854
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.621946111712901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1933 % / 2.9446 %
|
||
|
||
||T1||/||T2|| : 5.5560
|
||
|
||
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 | 89 | | 0.972774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.144324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.196837
|
||
|
||
|
||
Printed all double excitations greater than 0.035428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.7151 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3979 % / 74.8871 %
|
||
|
||
||T1||/||T2|| : 0.5267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.143882 |
|
||
| 1 3 | 4 1 | 42 | | -0.094968 |
|
||
| 5 7 | 1 1 | 89 | | 0.417629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.832524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
|
||
Printed all single excitations greater than 0.093199
|
||
|
||
|
||
Printed all double excitations greater than 0.176958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4445 % / 2.7457 %
|
||
|
||
||T1||/||T2|| : 5.5087
|
||
|
||
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 | 39 | | 0.706721 |
|
||
| 5 7 | 2 1 | 90 | | -0.669482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.086357 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.052251 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.039942 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.059395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.196784
|
||
|
||
|
||
Printed all double excitations greater than 0.035722
|
||
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= 0.524408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065918 1.793708
|
||
2 0.531365 14.459182
|
||
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= 0.531365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065902 1.793297
|
||
2 0.531145 14.453188
|
||
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= 0.531145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065903 1.793305
|
||
2 0.531152 14.453371
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.821659686738855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1924 % / 2.8879 %
|
||
|
||
||T1||/||T2|| : 5.6093
|
||
|
||
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 | 89 | | 0.973099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.142656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.196896
|
||
|
||
|
||
Printed all double excitations greater than 0.035102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.7182 %
|
||
|
||
Double Excitation Contribution (+/-): 3.4035 % / 74.8783 %
|
||
|
||
||T1||/||T2|| : 0.5267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.147115 |
|
||
| 1 3 | 4 1 | 42 | | -0.095409 |
|
||
| 5 7 | 1 1 | 89 | | 0.415768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.831768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
|
||
Printed all single excitations greater than 0.093205
|
||
|
||
|
||
Printed all double excitations greater than 0.176954
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.065903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067268 1.830456
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.067268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067268 1.830444
|
||
|
||
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 -199.285543720365155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1910 % / 2.7829 %
|
||
|
||
||T1||/||T2|| : 5.7119
|
||
|
||
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 | 89 | | 0.973696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.139488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.197004
|
||
|
||
|
||
Printed all double excitations greater than 0.034490
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.872104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2004906683 5.4556286057
|
||
2 0.5870832397 15.9753475974
|
||
3 0.8668976220 23.5894842630
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.152320637276546
|
||
@@ 4 2 -198.765728065927192
|
||
@@ 4 3 -198.485913683574438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0371 %
|
||
|
||
Double Excitation Contribution : 99.9629 %
|
||
|
||
||T1||/||T2|| : 0.0193
|
||
|
||
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 | 32 | | -0.007302 |
|
||
| 3 2 | 1 1 | 17 | | -0.007302 |
|
||
| 6 7 | 1 1 | 70 | | 0.009276 |
|
||
| 7 6 | 1 1 | 55 | | 0.009276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.846261 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.502034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.003851
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1292 %
|
||
|
||
Double Excitation Contribution : 99.8708 %
|
||
|
||
||T1||/||T2|| : 0.0360
|
||
|
||
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 | 32 | | -0.021467 |
|
||
| 3 2 | 1 1 | 17 | | -0.021467 |
|
||
| 6 7 | 1 1 | 70 | | -0.010287 |
|
||
| 7 6 | 1 1 | 55 | | -0.010287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.497059 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.839685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.007189
|
||
|
||
Printed all double excitations greater than 0.199871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6288 %
|
||
|
||
Double Excitation Contribution : 13.3712 %
|
||
|
||
||T1||/||T2|| : 2.5453
|
||
|
||
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 | 32 | | -0.626773 |
|
||
| 3 2 | 1 1 | 17 | | -0.626773 |
|
||
| 6 7 | 1 1 | 70 | | -0.196091 |
|
||
| 7 6 | 1 1 | 55 | | -0.196091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.108855 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.108855 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.179175 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.179175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.186149
|
||
|
||
Printed all double excitations greater than 0.073133
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.866898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200664 5.460352
|
||
2 0.587517 15.987151
|
||
3 0.866903 23.589642
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.485907874029181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0371 %
|
||
|
||
Double Excitation Contribution : 99.9629 %
|
||
|
||
||T1||/||T2|| : 0.0193
|
||
|
||
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 | 32 | | -0.007309 |
|
||
| 3 2 | 1 1 | 17 | | -0.007309 |
|
||
| 6 7 | 1 1 | 70 | | 0.009282 |
|
||
| 7 6 | 1 1 | 55 | | 0.009282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.846161 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.502194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.003854
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1298 %
|
||
|
||
Double Excitation Contribution : 99.8702 %
|
||
|
||
||T1||/||T2|| : 0.0361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.021520 |
|
||
| 3 2 | 1 1 | 17 | | -0.021520 |
|
||
| 6 7 | 1 1 | 70 | | -0.010315 |
|
||
| 7 6 | 1 1 | 55 | | -0.010315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.497181 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.839556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.007206
|
||
|
||
Printed all double excitations greater than 0.199870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6404 %
|
||
|
||
Double Excitation Contribution : 13.3596 %
|
||
|
||
||T1||/||T2|| : 2.5466
|
||
|
||
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 | 32 | | -0.626825 |
|
||
| 3 2 | 1 1 | 17 | | -0.626825 |
|
||
| 6 7 | 1 1 | 70 | | -0.196073 |
|
||
| 7 6 | 1 1 | 55 | | -0.196073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.108807 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.108807 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.179073 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.179073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.186162
|
||
|
||
Printed all double excitations greater than 0.073102
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.587517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209315 5.695764
|
||
2 0.608399 16.555372
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.608399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208710 5.679280
|
||
2 0.606983 16.516845
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208751 5.680404
|
||
2 0.607080 16.519487
|
||
|
||
Converged root to diff. -0.000097 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.745731320080552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0391 %
|
||
|
||
Double Excitation Contribution : 99.9609 %
|
||
|
||
||T1||/||T2|| : 0.0198
|
||
|
||
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 | 32 | | -0.007604 |
|
||
| 3 2 | 1 1 | 17 | | -0.007604 |
|
||
| 6 7 | 1 1 | 70 | | 0.009555 |
|
||
| 7 6 | 1 1 | 55 | | 0.009555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.841784 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.508986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.003954
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1613 %
|
||
|
||
Double Excitation Contribution : 99.8387 %
|
||
|
||
||T1||/||T2|| : 0.0402
|
||
|
||
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 | 32 | | -0.024049 |
|
||
| 3 2 | 1 1 | 17 | | -0.024049 |
|
||
| 6 7 | 1 1 | 70 | | -0.011950 |
|
||
| 7 6 | 1 1 | 55 | | -0.011950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.502037 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.833961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.008032
|
||
|
||
Printed all double excitations greater than 0.199839
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.208751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219372 5.969412
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219111 5.962321
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219118 5.962496
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.133693606416841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0416 %
|
||
|
||
Double Excitation Contribution : 99.9584 %
|
||
|
||
||T1||/||T2|| : 0.0204
|
||
|
||
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 | 32 | | -0.007950 |
|
||
| 3 2 | 1 1 | 17 | | -0.007950 |
|
||
| 6 7 | 1 1 | 70 | | 0.009899 |
|
||
| 7 6 | 1 1 | 55 | | 0.009899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.837047 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.516208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.004079
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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
|
||
3 8.44111655D-01 2.40150045D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18988936
|
||
2 0.50764480
|
||
3 0.84411165
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 2.401500D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.848279
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1898893544 5.1671521804
|
||
2 0.5076448065 13.8137178729
|
||
3 0.8191497418 22.2901983506
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.162921951163071
|
||
@@ 4 2 -198.845166499039834
|
||
@@ 4 3 -198.533661563742811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0880 % / 99.7725 %
|
||
|
||
||T1||/||T2|| : 0.0374
|
||
|
||
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 | 32 | | -0.012928 |
|
||
| 3 2 | 1 1 | 17 | | 0.012928 |
|
||
| 6 7 | 1 1 | 70 | | 0.018599 |
|
||
| 7 6 | 1 1 | 55 | | -0.018599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.882038 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.433521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.007471
|
||
|
||
|
||
Printed all double excitations greater than 0.199860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0945 % / 99.5609 %
|
||
|
||
||T1||/||T2|| : 0.0588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.035561 |
|
||
| 3 2 | 1 1 | 17 | | 0.035561 |
|
||
| 6 7 | 1 1 | 70 | | -0.013462 |
|
||
| 7 6 | 1 1 | 55 | | 0.013462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.428566 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.876062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.011741
|
||
|
||
|
||
Printed all double excitations greater than 0.199655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0957 %
|
||
|
||
Double Excitation Contribution (+/-): 30.9663 % / 68.9379 %
|
||
|
||
||T1||/||T2|| : 0.0310
|
||
|
||
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 | 70 | | -0.020453 |
|
||
| 7 6 | 1 1 | 55 | | -0.020458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | -0.381867 |
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | -0.377482 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | -0.381864 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.377571 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.404508 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | 0.404412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.006188
|
||
|
||
|
||
Printed all double excitations greater than 0.199904
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.819150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190946 5.195917
|
||
2 0.510032 13.878670
|
||
3 0.820142 22.317194
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.820142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190911 5.194949
|
||
2 0.509952 13.876492
|
||
3 0.820108 22.316284
|
||
|
||
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.532702949824454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0879 % / 99.7716 %
|
||
|
||
||T1||/||T2|| : 0.0375
|
||
|
||
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 | 32 | | -0.012994 |
|
||
| 3 2 | 1 1 | 17 | | 0.012994 |
|
||
| 6 7 | 1 1 | 70 | | 0.018681 |
|
||
| 7 6 | 1 1 | 55 | | -0.018680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.881241 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.435045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.007497
|
||
|
||
|
||
Printed all double excitations greater than 0.199859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0945 % / 99.5532 %
|
||
|
||
||T1||/||T2|| : 0.0595
|
||
|
||
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 | 32 | | -0.035961 |
|
||
| 3 2 | 1 1 | 17 | | 0.035961 |
|
||
| 6 7 | 1 1 | 70 | | -0.013746 |
|
||
| 7 6 | 1 1 | 55 | | 0.013746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.429851 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.875110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.011872
|
||
|
||
|
||
Printed all double excitations greater than 0.199647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0990 %
|
||
|
||
Double Excitation Contribution (+/-): 30.9105 % / 68.9905 %
|
||
|
||
||T1||/||T2|| : 0.0315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.020841 |
|
||
| 7 6 | 1 1 | 55 | | -0.020846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | -0.381497 |
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | -0.377762 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | -0.381494 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.377863 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.404599 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | 0.404489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.006293
|
||
|
||
|
||
Printed all double excitations greater than 0.199901
|
||
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= 0.509952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201126 5.472922
|
||
2 0.532403 14.487426
|
||
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= 0.532403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200444 5.454352
|
||
2 0.530939 14.447588
|
||
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= 0.530939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200488 5.455568
|
||
2 0.531035 14.450200
|
||
|
||
Converged root to diff. -0.000096 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.821776213492512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0869 % / 99.7641 %
|
||
|
||
||T1||/||T2|| : 0.0386
|
||
|
||
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 | 32 | | -0.013595 |
|
||
| 3 2 | 1 1 | 17 | | 0.013595 |
|
||
| 6 7 | 1 1 | 70 | | 0.019336 |
|
||
| 7 6 | 1 1 | 55 | | -0.019336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.874356 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.447959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.007720
|
||
|
||
|
||
Printed all double excitations greater than 0.199851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0942 % / 99.4747 %
|
||
|
||
||T1||/||T2|| : 0.0658
|
||
|
||
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 | 32 | | -0.039828 |
|
||
| 3 2 | 1 1 | 17 | | 0.039828 |
|
||
| 6 7 | 1 1 | 70 | | -0.016413 |
|
||
| 7 6 | 1 1 | 55 | | 0.016413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.440613 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.866761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.013131
|
||
|
||
|
||
Printed all double excitations greater than 0.199568
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.200488
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209811 5.709246
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209568 5.702625
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209574 5.702798
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.143237325757696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0860 % / 99.7570 %
|
||
|
||
||T1||/||T2|| : 0.0396
|
||
|
||
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 | 32 | | -0.014139 |
|
||
| 3 2 | 1 1 | 17 | | 0.014139 |
|
||
| 6 7 | 1 1 | 70 | | 0.019929 |
|
||
| 7 6 | 1 1 | 55 | | -0.019929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.868690 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.458244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.007924
|
||
|
||
|
||
Printed all double excitations greater than 0.199843
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.834996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4562033104 12.4139235583
|
||
2 0.5648826309 15.3712383022
|
||
3 0.6382937344 17.3688560458
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.896607995135497
|
||
@@ 5 2 -198.787928674706109
|
||
@@ 5 3 -198.714517571169495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1698 %
|
||
|
||
Double Excitation Contribution : 9.8302 %
|
||
|
||
||T1||/||T2|| : 3.0287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.900220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.105378 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.164659 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.164659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.189916
|
||
|
||
Printed all double excitations greater than 0.062706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1348 %
|
||
|
||
Double Excitation Contribution : 99.8652 %
|
||
|
||
||T1||/||T2|| : 0.0367
|
||
|
||
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 | 114 | | 0.021408 |
|
||
| 3 7 | 1 1 | 129 | | -0.021408 |
|
||
| 6 2 | 1 1 | 57 | | 0.011522 |
|
||
| 7 3 | 1 1 | 72 | | -0.011522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.689091 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.689091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.007342
|
||
|
||
Printed all double excitations greater than 0.199865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5834 %
|
||
|
||
Double Excitation Contribution : 93.4166 %
|
||
|
||
||T1||/||T2|| : 0.2655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.143776 |
|
||
| 5 1 | 1 2 | 29 | | 0.205409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.653481 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.653481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.051316
|
||
|
||
Printed all double excitations greater than 0.193305
|
||
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= 0.638294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.459743 12.510230
|
||
2 0.580306 15.790933
|
||
3 0.651386 17.725108
|
||
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= 0.651386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.459528 12.504384
|
||
2 0.579350 15.764912
|
||
3 0.650573 17.702986
|
||
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= 0.650573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.459540 12.504722
|
||
2 0.579410 15.766542
|
||
3 0.650624 17.704370
|
||
|
||
Converged root to diff. -0.000051 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.702187669354430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6055 %
|
||
|
||
Double Excitation Contribution : 9.3945 %
|
||
|
||
||T1||/||T2|| : 3.1056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.900394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.106830 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.157069 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.157069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9335
|
||
|
||
Printed all single excitations greater than 0.190374
|
||
|
||
Printed all double excitations greater than 0.061301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1622 %
|
||
|
||
Double Excitation Contribution : 99.8378 %
|
||
|
||
||T1||/||T2|| : 0.0403
|
||
|
||
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 | 114 | | 0.023866 |
|
||
| 3 7 | 1 1 | 129 | | -0.023866 |
|
||
| 6 2 | 1 1 | 57 | | 0.012408 |
|
||
| 7 3 | 1 1 | 72 | | -0.012408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.687857 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.687857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.008054
|
||
|
||
Printed all double excitations greater than 0.199838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1290 %
|
||
|
||
Double Excitation Contribution : 93.8710 %
|
||
|
||
||T1||/||T2|| : 0.2555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.147292 |
|
||
| 5 1 | 1 2 | 29 | | 0.192099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.654174 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.654174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.049514
|
||
|
||
Printed all double excitations greater than 0.193774
|
||
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= 0.579410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460681 12.535761
|
||
2 0.584496 15.904949
|
||
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= 0.584496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460602 12.533621
|
||
2 0.584141 15.895298
|
||
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= 0.584141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460607 12.533760
|
||
2 0.584166 15.895976
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.768644931655786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7374 %
|
||
|
||
Double Excitation Contribution : 9.2626 %
|
||
|
||
||T1||/||T2|| : 3.1299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.900402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.107272 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.154700 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.154700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
Printed all single excitations greater than 0.190512
|
||
|
||
Printed all double excitations greater than 0.060869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1721 %
|
||
|
||
Double Excitation Contribution : 99.8279 %
|
||
|
||
||T1||/||T2|| : 0.0415
|
||
|
||
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 | 114 | | 0.024702 |
|
||
| 3 7 | 1 1 | 129 | | -0.024702 |
|
||
| 6 2 | 1 1 | 57 | | 0.012708 |
|
||
| 7 3 | 1 1 | 72 | | -0.012708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.687444 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.687444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.008297
|
||
|
||
Printed all double excitations greater than 0.199828
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.460607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.462434 12.583463
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.462434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.462410 12.582821
|
||
|
||
Converged root to diff. 0.000024 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.890401135565327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9495 %
|
||
|
||
Double Excitation Contribution : 9.0505 %
|
||
|
||
||T1||/||T2|| : 3.1700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.900322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.107960 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.150810 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.150810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9315
|
||
|
||
Printed all single excitations greater than 0.190735
|
||
|
||
Printed all double excitations greater than 0.060168
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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= 0.378939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1438318236 3.9138630147
|
||
2 0.2368018253 6.4437054506
|
||
3 0.2385563048 6.4914472656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.208979481938798
|
||
@@ 5 2 -199.116009480251989
|
||
@@ 5 3 -199.114255000778371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1177 % / 0.4776 %
|
||
|
||
||T1||/||T2|| : 12.9220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.983085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003202 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009122 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009817 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008320 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009687 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003985 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005673 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005202 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008455 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.008907 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011618 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007873 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004110 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005036 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005036 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007815 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010212 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011534 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004542 |
|
||
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007288 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003686 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008455 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010234 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004233 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004048 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003686 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005271 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003864 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003640 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004053 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005089 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003127 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003640 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004053 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005089 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003127 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003635 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006196 |
|
||
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003212 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004256 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003122 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003635 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006196 |
|
||
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003212 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004339 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003791 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003272 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004106 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003172 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004339 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003791 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003272 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004106 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003172 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003657 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003488 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003638 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004911 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003136 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004085 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004214 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005432 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003875 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003265 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003444 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004360 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004080 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005157 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008244 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003638 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004911 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003136 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004085 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004214 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005432 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003875 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003265 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003444 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004360 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005157 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008244 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004080 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007777 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004057 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004828 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003863 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009720 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003913 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003871 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012805 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004374 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003631 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004909 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007777 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004057 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004828 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003863 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009720 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003913 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003871 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012805 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004374 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003631 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.003086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0818 % / 99.7246 %
|
||
|
||
||T1||/||T2|| : 0.0440
|
||
|
||
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 | 114 | | 0.023858 |
|
||
| 3 7 | 1 1 | 129 | | -0.023858 |
|
||
| 6 2 | 1 1 | 57 | | -0.014680 |
|
||
| 7 3 | 1 1 | 72 | | 0.014680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.695179 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.008801
|
||
|
||
|
||
Printed all double excitations greater than 0.199806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0800 % / 99.2128 %
|
||
|
||
||T1||/||T2|| : 0.0844
|
||
|
||
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 | 114 | | -0.023410 |
|
||
| 3 7 | 1 1 | 129 | | -0.023410 |
|
||
| 5 1 | 1 2 | 29 | | -0.070284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.693345 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.016819
|
||
|
||
|
||
Printed all double excitations greater than 0.199292
|
||
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= 0.238556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144042 3.919581
|
||
2 0.240082 6.532975
|
||
3 0.241823 6.580330
|
||
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= 0.241823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144038 3.919481
|
||
2 0.240008 6.530959
|
||
3 0.241749 6.578323
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -199.111062386411220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1175 % / 0.4744 %
|
||
|
||
||T1||/||T2|| : 12.9598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.983092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003201 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009100 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009793 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008309 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009677 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003980 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005670 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005200 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008446 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.008883 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011604 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007860 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004111 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005018 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005018 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007805 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010192 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011523 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004539 |
|
||
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007285 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003689 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008446 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010203 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004220 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004042 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003689 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005262 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003859 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003619 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004039 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005072 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003124 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003619 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004039 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005072 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003124 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003634 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006187 |
|
||
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003210 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004258 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003116 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003634 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006187 |
|
||
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003210 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004342 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003789 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003270 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004112 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003173 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004342 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003789 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003270 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004112 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003173 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003662 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003489 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003623 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004905 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003130 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004090 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004210 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005439 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003871 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003264 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003443 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004360 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004077 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005149 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008228 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003623 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004905 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003130 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004090 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004210 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005439 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003871 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003264 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003443 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004360 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005149 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008228 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004077 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007752 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004054 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004817 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003857 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009688 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003913 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003858 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012387 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004307 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003615 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004902 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007752 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004054 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004817 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003857 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009688 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003913 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003858 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012387 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004307 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003615 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199407
|
||
|
||
|
||
Printed all double excitations greater than 0.003077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0814 % / 99.7206 %
|
||
|
||
||T1||/||T2|| : 0.0445
|
||
|
||
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 | 114 | | 0.024212 |
|
||
| 3 7 | 1 1 | 129 | | -0.024212 |
|
||
| 6 2 | 1 1 | 57 | | -0.014830 |
|
||
| 7 3 | 1 1 | 72 | | 0.014830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.695123 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.008900
|
||
|
||
|
||
Printed all double excitations greater than 0.199802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0796 % / 99.2368 %
|
||
|
||
||T1||/||T2|| : 0.0830
|
||
|
||
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 | 114 | | -0.023793 |
|
||
| 3 7 | 1 1 | 129 | | -0.023793 |
|
||
| 5 1 | 1 2 | 29 | | -0.068281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.693388 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.016536
|
||
|
||
|
||
Printed all double excitations greater than 0.199315
|
||
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= 0.240008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144040 3.919535
|
||
2 0.240050 6.532079
|
||
|
||
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -199.112761799636615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1175 % / 0.4744 %
|
||
|
||
||T1||/||T2|| : 12.9598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.983092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003201 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009100 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009793 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008309 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009677 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003980 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005670 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005200 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008446 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.008883 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011604 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007860 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004111 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005018 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005018 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007805 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010192 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011523 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004539 |
|
||
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007285 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003689 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008446 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010203 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004220 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004042 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003689 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005262 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003859 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003619 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004039 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005072 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003124 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003619 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004039 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005072 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003124 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003634 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006187 |
|
||
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003210 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004258 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003116 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003634 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006187 |
|
||
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003210 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004342 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003789 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003270 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004112 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003173 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004342 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003789 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003270 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004112 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003173 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003662 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003489 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003623 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004905 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003130 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004090 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004210 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005439 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003871 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003264 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003443 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004360 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004077 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005149 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008228 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003623 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004905 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003130 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004090 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004210 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005439 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003871 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003264 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003443 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004360 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005149 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008228 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004077 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007752 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004054 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004817 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003857 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009688 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003913 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003858 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012387 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004307 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003615 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004902 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007752 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004054 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004817 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003857 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009688 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003913 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003858 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012387 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004307 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003615 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199407
|
||
|
||
|
||
Printed all double excitations greater than 0.003077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0814 % / 99.7206 %
|
||
|
||
||T1||/||T2|| : 0.0445
|
||
|
||
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 | 114 | | 0.024212 |
|
||
| 3 7 | 1 1 | 129 | | -0.024212 |
|
||
| 6 2 | 1 1 | 57 | | -0.014830 |
|
||
| 7 3 | 1 1 | 72 | | 0.014830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.695123 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.008900
|
||
|
||
|
||
Printed all double excitations greater than 0.199802
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144176 3.923229
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144176 3.923225
|
||
|
||
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 -199.208635431958726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4093 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1173 % / 0.4734 %
|
||
|
||
||T1||/||T2|| : 12.9732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.983091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003201 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009084 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009777 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008302 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009670 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003976 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005668 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005199 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008438 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.008867 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011595 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007851 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004110 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005008 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005008 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007796 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010178 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011516 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004537 |
|
||
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007283 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003690 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008438 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010177 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004211 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004037 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003690 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005255 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003856 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003605 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004029 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005061 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003122 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003605 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004029 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005061 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003122 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003632 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006184 |
|
||
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003210 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004259 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003113 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003632 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006184 |
|
||
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003210 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004340 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003788 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003268 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004115 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003174 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004340 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003788 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003268 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004115 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003174 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003665 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003491 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003613 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004903 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003127 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004093 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004206 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005443 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003868 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003264 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003442 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004360 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004076 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005143 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008220 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003613 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004903 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003127 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004093 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004206 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005443 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003868 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003264 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003442 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004360 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005143 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008220 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004076 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007730 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004051 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004811 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003854 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009658 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003912 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003849 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012326 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004282 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003605 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004896 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007730 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004051 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004811 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003854 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009658 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003912 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003849 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012326 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004282 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003605 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199408
|
||
|
||
|
||
Printed all double excitations greater than 0.003074
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1493762906 4.0647356360
|
||
2 0.5360643543 14.5870531061
|
||
3 0.6994677435 19.0334855102
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.203435014955545
|
||
@@ 6 2 -198.816746951277139
|
||
@@ 6 3 -198.653343562102521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.2081 %
|
||
|
||
Double Excitation Contribution : 26.7919 %
|
||
|
||
||T1||/||T2|| : 1.6530
|
||
|
||
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 | 31 | | 0.848004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.483427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.171123
|
||
|
||
Printed all double excitations greater than 0.103522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.6567 %
|
||
|
||
Double Excitation Contribution : 78.3433 %
|
||
|
||
||T1||/||T2|| : 0.5258
|
||
|
||
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 | 31 | | 0.446833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.838661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.093074
|
||
|
||
Printed all double excitations greater than 0.177023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1239 %
|
||
|
||
Double Excitation Contribution : 8.8761 %
|
||
|
||
||T1||/||T2|| : 3.2041
|
||
|
||
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 | 82 | | 0.939177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.188944 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.070838 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190918
|
||
|
||
Printed all double excitations greater than 0.059585
|
||
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= 0.699468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149394 4.065216
|
||
2 0.536141 14.589150
|
||
3 0.699460 19.033284
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.653350978708687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.2154 %
|
||
|
||
Double Excitation Contribution : 26.7846 %
|
||
|
||
||T1||/||T2|| : 1.6533
|
||
|
||
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 | 31 | | 0.848047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.483348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.171132
|
||
|
||
Printed all double excitations greater than 0.103508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.6530 %
|
||
|
||
Double Excitation Contribution : 78.3470 %
|
||
|
||
||T1||/||T2|| : 0.5257
|
||
|
||
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 | 31 | | 0.446791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.838684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.093066
|
||
|
||
Printed all double excitations greater than 0.177028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1239 %
|
||
|
||
Double Excitation Contribution : 8.8761 %
|
||
|
||
||T1||/||T2|| : 3.2041
|
||
|
||
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 | 82 | | 0.939177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.188944 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.070838 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190918
|
||
|
||
Printed all double excitations greater than 0.059585
|
||
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= 0.536141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150547 4.096591
|
||
2 0.541034 14.722297
|
||
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= 0.541034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150514 4.095687
|
||
2 0.540896 14.718537
|
||
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= 0.540896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150515 4.095712
|
||
2 0.540900 14.718646
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.811911018292278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.7010 %
|
||
|
||
Double Excitation Contribution : 26.2990 %
|
||
|
||
||T1||/||T2|| : 1.6740
|
||
|
||
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 | 31 | | 0.850892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.478474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.171699
|
||
|
||
Printed all double excitations greater than 0.102565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.4308 %
|
||
|
||
Double Excitation Contribution : 78.5692 %
|
||
|
||
||T1||/||T2|| : 0.5223
|
||
|
||
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 | 31 | | 0.443873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.839576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
Printed all single excitations greater than 0.092587
|
||
|
||
Printed all double excitations greater than 0.177279
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.150515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152969 4.162507
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.152969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152955 4.162128
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.199855910487287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.6965 %
|
||
|
||
Double Excitation Contribution : 25.3035 %
|
||
|
||
||T1||/||T2|| : 1.7181
|
||
|
||
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 | 31 | | 0.856688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.468310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.172854
|
||
|
||
Printed all double excitations greater than 0.100605
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.684573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1399783241 3.8090039579
|
||
2 0.4511185728 12.2755608074
|
||
3 0.6826369624 18.5754966602
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.212832981486343
|
||
@@ 6 2 -198.901692732826660
|
||
@@ 6 3 -198.670174343160909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1407 % / 5.8292 %
|
||
|
||
||T1||/||T2|| : 3.9687
|
||
|
||
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 | 31 | | 0.959050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.222379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.193938
|
||
|
||
|
||
Printed all double excitations greater than 0.048867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.8564 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1689 % / 56.9747 %
|
||
|
||
||T1||/||T2|| : 0.8311
|
||
|
||
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 | 83 | | -0.146256 |
|
||
| 5 2 | 1 1 | 31 | | 0.602926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.718633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.127838
|
||
|
||
|
||
Printed all double excitations greater than 0.153810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6843 % / 2.2353 %
|
||
|
||
||T1||/||T2|| : 5.7664
|
||
|
||
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 | 82 | | 0.957615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.092461 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.059655 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.046379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.197059
|
||
|
||
|
||
Printed all double excitations greater than 0.034174
|
||
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= 0.682637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139984 3.809149
|
||
2 0.451183 12.277305
|
||
3 0.682624 18.575151
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.670187031030792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1407 % / 5.8275 %
|
||
|
||
||T1||/||T2|| : 3.9693
|
||
|
||
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 | 31 | | 0.959059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.222340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.193940
|
||
|
||
|
||
Printed all double excitations greater than 0.048860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.8539 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1690 % / 56.9772 %
|
||
|
||
||T1||/||T2|| : 0.8311
|
||
|
||
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 | 83 | | -0.146258 |
|
||
| 5 2 | 1 1 | 31 | | 0.602905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.718650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.127834
|
||
|
||
|
||
Printed all double excitations greater than 0.153813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6843 % / 2.2353 %
|
||
|
||
||T1||/||T2|| : 5.7664
|
||
|
||
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 | 82 | | 0.957615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.092461 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.059655 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.046379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.197059
|
||
|
||
|
||
Printed all double excitations greater than 0.034174
|
||
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= 0.451183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141171 3.841466
|
||
2 0.458651 12.480520
|
||
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= 0.458651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141142 3.840678
|
||
2 0.458426 12.474399
|
||
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= 0.458426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141143 3.840694
|
||
2 0.458432 12.474577
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.894379016902292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1407 % / 5.6182 %
|
||
|
||
||T1||/||T2|| : 4.0453
|
||
|
||
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 | 31 | | 0.960185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.217806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.194156
|
||
|
||
|
||
Printed all double excitations greater than 0.047995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.4144 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1742 % / 57.4114 %
|
||
|
||
||T1||/||T2|| : 0.8236
|
||
|
||
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 | 83 | | -0.150134 |
|
||
| 5 2 | 1 1 | 31 | | 0.597855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.720972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
|
||
Printed all single excitations greater than 0.127145
|
||
|
||
|
||
Printed all double excitations greater than 0.154383
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142597 3.880268
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142597 3.880271
|
||
|
||
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 -199.210213972543130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1409 % / 5.3790 %
|
||
|
||
||T1||/||T2|| : 4.1372
|
||
|
||
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 | 31 | | 0.961463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.212499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.194402
|
||
|
||
|
||
Printed all double excitations greater than 0.046989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1493762906 4.0647356360
|
||
2 0.5360643543 14.5870531061
|
||
3 0.6994677435 19.0334855102
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.203435014955517
|
||
@@ 7 2 -198.816746951277111
|
||
@@ 7 3 -198.653343562102521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.2081 %
|
||
|
||
Double Excitation Contribution : 26.7919 %
|
||
|
||
||T1||/||T2|| : 1.6530
|
||
|
||
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 | 39 | | 0.848004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.483427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.171123
|
||
|
||
Printed all double excitations greater than 0.103522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.6567 %
|
||
|
||
Double Excitation Contribution : 78.3433 %
|
||
|
||
||T1||/||T2|| : 0.5258
|
||
|
||
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 | 39 | | 0.446833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.838661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.093074
|
||
|
||
Printed all double excitations greater than 0.177023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1239 %
|
||
|
||
Double Excitation Contribution : 8.8761 %
|
||
|
||
||T1||/||T2|| : 3.2041
|
||
|
||
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 | 90 | | 0.939177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.188944 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.070838 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190918
|
||
|
||
Printed all double excitations greater than 0.059585
|
||
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= 0.699468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149394 4.065216
|
||
2 0.536141 14.589150
|
||
3 0.699460 19.033284
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.653350978708659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.2154 %
|
||
|
||
Double Excitation Contribution : 26.7846 %
|
||
|
||
||T1||/||T2|| : 1.6533
|
||
|
||
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 | 39 | | 0.848047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.483348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.171132
|
||
|
||
Printed all double excitations greater than 0.103508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.6530 %
|
||
|
||
Double Excitation Contribution : 78.3470 %
|
||
|
||
||T1||/||T2|| : 0.5257
|
||
|
||
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 | 39 | | 0.446791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.838684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.093066
|
||
|
||
Printed all double excitations greater than 0.177028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1239 %
|
||
|
||
Double Excitation Contribution : 8.8761 %
|
||
|
||
||T1||/||T2|| : 3.2041
|
||
|
||
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 | 90 | | 0.939177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.188944 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.070838 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190918
|
||
|
||
Printed all double excitations greater than 0.059585
|
||
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= 0.536141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150547 4.096591
|
||
2 0.541034 14.722297
|
||
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= 0.541034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150514 4.095687
|
||
2 0.540896 14.718537
|
||
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= 0.540896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150515 4.095712
|
||
2 0.540900 14.718646
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.811911018292278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.7010 %
|
||
|
||
Double Excitation Contribution : 26.2990 %
|
||
|
||
||T1||/||T2|| : 1.6740
|
||
|
||
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 | 39 | | 0.850892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.478474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.171699
|
||
|
||
Printed all double excitations greater than 0.102565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.4308 %
|
||
|
||
Double Excitation Contribution : 78.5692 %
|
||
|
||
||T1||/||T2|| : 0.5223
|
||
|
||
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 | 39 | | 0.443873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.839576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
Printed all single excitations greater than 0.092587
|
||
|
||
Printed all double excitations greater than 0.177279
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.150515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152969 4.162507
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.152969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152955 4.162128
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.199855910487287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.6965 %
|
||
|
||
Double Excitation Contribution : 25.3035 %
|
||
|
||
||T1||/||T2|| : 1.7181
|
||
|
||
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 | 39 | | 0.856688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.468310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.172854
|
||
|
||
Printed all double excitations greater than 0.100605
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.684573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1399783241 3.8090039579
|
||
2 0.4511185728 12.2755608074
|
||
3 0.6826369624 18.5754966602
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.212832981486343
|
||
@@ 7 2 -198.901692732826632
|
||
@@ 7 3 -198.670174343160880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1407 % / 5.8292 %
|
||
|
||
||T1||/||T2|| : 3.9687
|
||
|
||
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 | 39 | | 0.959050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.222379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.193938
|
||
|
||
|
||
Printed all double excitations greater than 0.048867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.8564 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1689 % / 56.9747 %
|
||
|
||
||T1||/||T2|| : 0.8311
|
||
|
||
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 | 91 | | -0.146256 |
|
||
| 5 3 | 1 1 | 39 | | 0.602926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.718633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.127838
|
||
|
||
|
||
Printed all double excitations greater than 0.153810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6843 % / 2.2353 %
|
||
|
||
||T1||/||T2|| : 5.7664
|
||
|
||
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 | 90 | | 0.957615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.092461 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.059655 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.046379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.197059
|
||
|
||
|
||
Printed all double excitations greater than 0.034174
|
||
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= 0.682637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139984 3.809149
|
||
2 0.451183 12.277305
|
||
3 0.682624 18.575151
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.670187031030792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1407 % / 5.8275 %
|
||
|
||
||T1||/||T2|| : 3.9693
|
||
|
||
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 | 39 | | 0.959059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.222340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.193940
|
||
|
||
|
||
Printed all double excitations greater than 0.048860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.8539 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1690 % / 56.9772 %
|
||
|
||
||T1||/||T2|| : 0.8311
|
||
|
||
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 | 91 | | -0.146258 |
|
||
| 5 3 | 1 1 | 39 | | 0.602905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.718650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.127834
|
||
|
||
|
||
Printed all double excitations greater than 0.153813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6843 % / 2.2353 %
|
||
|
||
||T1||/||T2|| : 5.7664
|
||
|
||
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 | 90 | | 0.957615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.092461 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.059655 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.046379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.197059
|
||
|
||
|
||
Printed all double excitations greater than 0.034174
|
||
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= 0.451183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141171 3.841466
|
||
2 0.458651 12.480520
|
||
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= 0.458651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141142 3.840678
|
||
2 0.458426 12.474399
|
||
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= 0.458426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141143 3.840694
|
||
2 0.458432 12.474577
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.894379016902292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1407 % / 5.6182 %
|
||
|
||
||T1||/||T2|| : 4.0453
|
||
|
||
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 | 39 | | 0.960185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.217806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.194156
|
||
|
||
|
||
Printed all double excitations greater than 0.047995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.4144 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1742 % / 57.4114 %
|
||
|
||
||T1||/||T2|| : 0.8236
|
||
|
||
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 | 91 | | -0.150134 |
|
||
| 5 3 | 1 1 | 39 | | 0.597855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.720972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
|
||
Printed all single excitations greater than 0.127145
|
||
|
||
|
||
Printed all double excitations greater than 0.154383
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142597 3.880268
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142597 3.880271
|
||
|
||
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 -199.210213972543130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1409 % / 5.3790 %
|
||
|
||
||T1||/||T2|| : 4.1372
|
||
|
||
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 | 39 | | 0.961463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.212499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.194402
|
||
|
||
|
||
Printed all double excitations greater than 0.046989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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= 0.802831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2235516975 6.0831511313
|
||
2 0.5675704898 15.4443786649
|
||
3 0.7997997955 21.7636595259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.129259608083316
|
||
@@ 8 2 -198.785240815753156
|
||
@@ 8 3 -198.553011510096411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0441 %
|
||
|
||
Double Excitation Contribution : 99.9559 %
|
||
|
||
||T1||/||T2|| : 0.0210
|
||
|
||
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 | 70 | | 0.011150 |
|
||
| 3 6 | 1 1 | 55 | | -0.011150 |
|
||
| 6 3 | 1 1 | 32 | | -0.007146 |
|
||
| 7 2 | 1 1 | 17 | | 0.007146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.696121 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.696121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.004199
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1394 %
|
||
|
||
Double Excitation Contribution : 99.8606 %
|
||
|
||
||T1||/||T2|| : 0.0374
|
||
|
||
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 | 70 | | -0.021839 |
|
||
| 3 6 | 1 1 | 55 | | -0.021839 |
|
||
| 6 3 | 1 1 | 32 | | -0.011691 |
|
||
| 7 2 | 1 1 | 17 | | -0.011691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.688864 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.007469
|
||
|
||
Printed all double excitations greater than 0.199861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6644 %
|
||
|
||
Double Excitation Contribution : 10.3356 %
|
||
|
||
||T1||/||T2|| : 2.9454
|
||
|
||
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 | 70 | | 0.663017 |
|
||
| 3 6 | 1 1 | 55 | | 0.663018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.138620 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.138620 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.076443 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.076442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.189383
|
||
|
||
Printed all double excitations greater than 0.064298
|
||
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= 0.799800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223639 6.085519
|
||
2 0.567820 15.451175
|
||
3 0.799802 21.763722
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.553009215130970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0441 %
|
||
|
||
Double Excitation Contribution : 99.9559 %
|
||
|
||
||T1||/||T2|| : 0.0210
|
||
|
||
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 | 70 | | 0.011150 |
|
||
| 3 6 | 1 1 | 55 | | -0.011150 |
|
||
| 6 3 | 1 1 | 32 | | -0.007146 |
|
||
| 7 2 | 1 1 | 17 | | 0.007146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.696121 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.696121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.004199
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1399 %
|
||
|
||
Double Excitation Contribution : 99.8601 %
|
||
|
||
||T1||/||T2|| : 0.0374
|
||
|
||
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 | 70 | | -0.021880 |
|
||
| 3 6 | 1 1 | 55 | | -0.021880 |
|
||
| 6 3 | 1 1 | 32 | | -0.011701 |
|
||
| 7 2 | 1 1 | 17 | | -0.011701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.688847 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.007480
|
||
|
||
Printed all double excitations greater than 0.199860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6678 %
|
||
|
||
Double Excitation Contribution : 10.3322 %
|
||
|
||
||T1||/||T2|| : 2.9459
|
||
|
||
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 | 70 | | 0.663031 |
|
||
| 3 6 | 1 1 | 55 | | 0.663032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.138591 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.138590 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.076427 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.076427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.189386
|
||
|
||
Printed all double excitations greater than 0.064287
|
||
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= 0.567820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229974 6.257909
|
||
2 0.585301 15.926837
|
||
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= 0.585301
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229518 6.245506
|
||
2 0.584085 15.893772
|
||
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= 0.584085
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229550 6.246371
|
||
2 0.584170 15.896084
|
||
|
||
Converged root to diff. -0.000085 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.768640944272278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0462 %
|
||
|
||
Double Excitation Contribution : 99.9538 %
|
||
|
||
||T1||/||T2|| : 0.0215
|
||
|
||
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 | 70 | | 0.011513 |
|
||
| 3 6 | 1 1 | 55 | | -0.011513 |
|
||
| 6 3 | 1 1 | 32 | | -0.007292 |
|
||
| 7 2 | 1 1 | 17 | | 0.007292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.696017 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.696017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.004299
|
||
|
||
Printed all double excitations greater than 0.199954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1723 %
|
||
|
||
Double Excitation Contribution : 99.8277 %
|
||
|
||
||T1||/||T2|| : 0.0415
|
||
|
||
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 | 70 | | -0.024722 |
|
||
| 3 6 | 1 1 | 55 | | -0.024722 |
|
||
| 6 3 | 1 1 | 32 | | -0.012706 |
|
||
| 7 2 | 1 1 | 17 | | -0.012706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.687444 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.687444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.008301
|
||
|
||
Printed all double excitations greater than 0.199828
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.229550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238200 6.481747
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238003 6.476378
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238007 6.476501
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -199.114804273349904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0491 %
|
||
|
||
Double Excitation Contribution : 99.9509 %
|
||
|
||
||T1||/||T2|| : 0.0222
|
||
|
||
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 | 70 | | 0.011990 |
|
||
| 3 6 | 1 1 | 55 | | -0.011990 |
|
||
| 6 3 | 1 1 | 32 | | -0.007492 |
|
||
| 7 2 | 1 1 | 17 | | 0.007492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.695892 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.695892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.004432
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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= 0.785066
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2262146184 6.1556128947
|
||
2 0.4790357439 13.0352256763
|
||
3 0.7839265442 21.3317263857
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.126596687196695
|
||
@@ 8 2 -198.873775561725154
|
||
@@ 8 3 -198.568884761412875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0832 % / 99.7378 %
|
||
|
||
||T1||/||T2|| : 0.0424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.022634 |
|
||
| 3 6 | 1 1 | 55 | | -0.022634 |
|
||
| 6 3 | 1 1 | 32 | | 0.014189 |
|
||
| 7 2 | 1 1 | 17 | | 0.014189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695377 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.008463
|
||
|
||
|
||
Printed all double excitations greater than 0.199821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0993 % / 99.5862 %
|
||
|
||
||T1||/||T2|| : 0.0562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.030608 |
|
||
| 3 6 | 1 1 | 55 | | -0.030607 |
|
||
| 6 3 | 1 1 | 32 | | 0.018660 |
|
||
| 7 2 | 1 1 | 17 | | -0.018660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.688628 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.688628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.011217
|
||
|
||
|
||
Printed all double excitations greater than 0.199685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6234 % / 2.8049 %
|
||
|
||
||T1||/||T2|| : 5.3074
|
||
|
||
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 | 70 | | 0.681659 |
|
||
| 3 6 | 1 1 | 55 | | 0.681631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.069124 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.069128 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043013 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.052117 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.043015 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.052050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.196542
|
||
|
||
|
||
Printed all double excitations greater than 0.037031
|
||
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= 0.783927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.226247 6.156490
|
||
2 0.479133 13.037883
|
||
3 0.783920 21.331546
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.568891383141505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0832 % / 99.7378 %
|
||
|
||
||T1||/||T2|| : 0.0424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.022638 |
|
||
| 3 6 | 1 1 | 55 | | -0.022639 |
|
||
| 6 3 | 1 1 | 32 | | 0.014188 |
|
||
| 7 2 | 1 1 | 17 | | 0.014188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695377 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.008464
|
||
|
||
|
||
Printed all double excitations greater than 0.199821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0993 % / 99.5860 %
|
||
|
||
||T1||/||T2|| : 0.0562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.030621 |
|
||
| 3 6 | 1 1 | 55 | | -0.030621 |
|
||
| 6 3 | 1 1 | 32 | | 0.018658 |
|
||
| 7 2 | 1 1 | 17 | | -0.018658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.688623 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.688623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.011219
|
||
|
||
|
||
Printed all double excitations greater than 0.199685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6234 % / 2.8049 %
|
||
|
||
||T1||/||T2|| : 5.3074
|
||
|
||
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 | 70 | | 0.681659 |
|
||
| 3 6 | 1 1 | 55 | | 0.681631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.069124 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.069128 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043013 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.052117 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.043015 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.052050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.196542
|
||
|
||
|
||
Printed all double excitations greater than 0.037031
|
||
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= 0.479133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234350 6.376998
|
||
2 0.502350 13.669648
|
||
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= 0.502350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.233768 6.361154
|
||
2 0.500758 13.626316
|
||
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= 0.500758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.233808 6.362241
|
||
2 0.500868 13.629308
|
||
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= 0.500868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.233805 6.362166
|
||
2 0.500860 13.629101
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.851951033858910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0821 % / 99.7282 %
|
||
|
||
||T1||/||T2|| : 0.0436
|
||
|
||
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 | 70 | | -0.023540 |
|
||
| 3 6 | 1 1 | 55 | | -0.023540 |
|
||
| 6 3 | 1 1 | 32 | | 0.014542 |
|
||
| 7 2 | 1 1 | 17 | | 0.014542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695228 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.008711
|
||
|
||
|
||
Printed all double excitations greater than 0.199810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0991 % / 99.5060 %
|
||
|
||
||T1||/||T2|| : 0.0630
|
||
|
||
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 | 70 | | 0.035249 |
|
||
| 3 6 | 1 1 | 55 | | -0.035249 |
|
||
| 6 3 | 1 1 | 32 | | 0.020596 |
|
||
| 7 2 | 1 1 | 17 | | -0.020596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.686691 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.686691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.012568
|
||
|
||
|
||
Printed all double excitations greater than 0.199605
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.233805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240190 6.535911
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240046 6.531974
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240046
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240049 6.532063
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -199.112762386767315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0814 % / 99.7204 %
|
||
|
||
||T1||/||T2|| : 0.0446
|
||
|
||
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 | 70 | | -0.024228 |
|
||
| 3 6 | 1 1 | 55 | | -0.024228 |
|
||
| 6 3 | 1 1 | 32 | | 0.014832 |
|
||
| 7 2 | 1 1 | 17 | | 0.014832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695121 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.008904
|
||
|
||
|
||
Printed all double excitations greater than 0.199802
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7321554971
|
||
Total MP2 energy: -199.3269315619
|
||
Total CC2 energy: -199.3394251907
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8462449 | 23.02749 | 185729.277 | 91.74 |
|
||
| ^1Ag | 2 | 0.8537268 | 23.23109 | 187371.376 | 91.16 |
|
||
| ^1Ag | 3 | 0.8714418 | 23.71314 | 191259.361 | 93.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8039995 | 21.87794 | 176457.483 | 97.95 |
|
||
| ^3Ag | 2 | 0.8325670 | 22.65530 | 182727.342 | 97.04 |
|
||
| ^3Ag | 3 | 0.8363171 | 22.75735 | 183550.383 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1112002 | 3.02591 | 24405.617 | 93.92 |
|
||
| ^1B3u | 2 | 0.7396428 | 20.12670 | 162332.827 | 89.09 |
|
||
| ^1B3u | 3 | 0.7536335 | 20.50741 | 165403.430 | 94.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0721222 | 1.96254 | 15828.987 | 98.41 |
|
||
| ^3B3u | 2 | 0.7259423 | 19.75389 | 159325.917 | 98.02 |
|
||
| ^3B3u | 3 | 0.7371765 | 20.05959 | 161791.545 | 95.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1112002 | 3.02591 | 24405.617 | 93.92 |
|
||
| ^1B2u | 2 | 0.7396428 | 20.12670 | 162332.827 | 89.09 |
|
||
| ^1B2u | 3 | 0.7536335 | 20.50741 | 165403.430 | 94.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0721222 | 1.96254 | 15828.987 | 98.41 |
|
||
| ^3B2u | 2 | 0.7259423 | 19.75389 | 159325.917 | 98.02 |
|
||
| ^3B2u | 3 | 0.7371765 | 20.05959 | 161791.545 | 95.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8462455 | 23.02751 | 185729.423 | 91.17 |
|
||
| ^1B1g | 2 | 0.8475643 | 23.06340 | 186018.864 | 91.50 |
|
||
| ^1B1g | 3 | 0.8972922 | 24.41656 | 196932.880 | 93.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8325690 | 22.65535 | 182727.767 | 97.04 |
|
||
| ^3B1g | 2 | 0.8474058 | 23.05908 | 185984.071 | 96.26 |
|
||
| ^3B1g | 3 | 0.8871456 | 24.14046 | 194705.959 | 96.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4823404 | 13.12515 | 105861.485 | 96.51 |
|
||
| ^1B1u | 2 | 0.7744766 | 21.07458 | 169977.957 | 92.83 |
|
||
| ^1B1u | 3 | 0.8253191 | 22.45807 | 181136.594 | 91.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1520117 | 4.13645 | 33362.721 | 99.52 |
|
||
| ^3B1u | 2 | 0.7420724 | 20.19282 | 162866.061 | 97.62 |
|
||
| ^3B1u | 3 | 0.7623603 | 20.74488 | 167318.749 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1900978 | 5.17283 | 41721.655 | 92.41 |
|
||
| ^1B2g | 2 | 0.6716376 | 18.27619 | 147407.410 | 92.52 |
|
||
| ^1B2g | 3 | 0.8164994 | 22.21808 | 179200.909 | 90.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1611679 | 4.38560 | 35372.256 | 98.19 |
|
||
| ^3B2g | 2 | 0.6595561 | 17.94744 | 144755.840 | 97.13 |
|
||
| ^3B2g | 3 | 0.8078954 | 21.98395 | 177312.550 | 96.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1900978 | 5.17283 | 41721.655 | 92.41 |
|
||
| ^1B3g | 2 | 0.6716376 | 18.27619 | 147407.410 | 92.52 |
|
||
| ^1B3g | 3 | 0.8164994 | 22.21808 | 179200.909 | 90.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1611679 | 4.38560 | 35372.256 | 98.19 |
|
||
| ^3B3g | 2 | 0.6595561 | 17.94744 | 144755.840 | 97.13 |
|
||
| ^3B3g | 3 | 0.8078954 | 21.98395 | 177312.550 | 96.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7744766 | 21.07458 | 169977.973 | 92.83 |
|
||
| ^1Au | 2 | 0.7758950 | 21.11318 | 170289.275 | 92.99 |
|
||
| ^1Au | 3 | 0.9678448 | 26.33640 | 212417.384 | 91.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7623610 | 20.74490 | 167318.909 | 97.25 |
|
||
| ^3Au | 2 | 0.7760121 | 21.11636 | 170314.971 | 96.98 |
|
||
| ^3Au | 3 | 0.9587692 | 26.08944 | 210425.524 | 96.24 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.4931803312
|
||
2 ^1Ag -198.4856983765
|
||
3 ^1Ag -198.4679834122
|
||
1 ^3Ag -198.5354257322
|
||
2 ^3Ag -198.5068581549
|
||
3 ^3Ag -198.5031081013
|
||
1 ^1B3u -199.2282250147
|
||
2 ^1B3u -198.5997823998
|
||
3 ^1B3u -198.5857917046
|
||
1 ^3B3u -199.2673030174
|
||
2 ^3B3u -198.6134828897
|
||
3 ^3B3u -198.6022486619
|
||
1 ^1B2u -199.2282250147
|
||
2 ^1B2u -198.5997823998
|
||
3 ^1B2u -198.5857917046
|
||
1 ^3B2u -199.2673030174
|
||
2 ^3B2u -198.6134828897
|
||
3 ^3B2u -198.6022486619
|
||
1 ^1B1g -198.4931796635
|
||
2 ^1B1g -198.4918608736
|
||
3 ^1B1g -198.4421329608
|
||
1 ^3B1g -198.5068562188
|
||
2 ^3B1g -198.4920194039
|
||
3 ^3B1g -198.4522795581
|
||
1 ^1B1u -198.8570847695
|
||
2 ^1B1u -198.5649486279
|
||
3 ^1B1u -198.5141061362
|
||
1 ^3B1u -199.1874134470
|
||
2 ^3B1u -198.5973528068
|
||
3 ^3B1u -198.5770648705
|
||
1 ^1B2g -199.1493273417
|
||
2 ^1B2g -198.6677876057
|
||
3 ^1B2g -198.5229257624
|
||
1 ^3B2g -199.1782573313
|
||
2 ^3B2g -198.6798690456
|
||
3 ^3B2g -198.5315297605
|
||
1 ^1B3g -199.1493273417
|
||
2 ^1B3g -198.6677876057
|
||
3 ^1B3g -198.5229257624
|
||
1 ^3B3g -199.1782573313
|
||
2 ^3B3g -198.6798690456
|
||
3 ^3B3g -198.5315297605
|
||
1 ^1Au -198.5649485515
|
||
2 ^1Au -198.5635301582
|
||
3 ^1Au -198.3715803683
|
||
1 ^3Au -198.5770641420
|
||
2 ^3Au -198.5634130769
|
||
3 ^3Au -198.3806559487
|
||
|
||
|
||
Total SCF energy: -198.7321554971
|
||
Total RSTAR energy: -199.3394251907
|
||
Total CCSD energy: -199.3254702938
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3606816 | 9.81465 | 79160.464 | 0.15 |
|
||
| ^1Ag | 2 | 0.3645964 | 9.92117 | 80019.662 | 0.22 |
|
||
| ^1Ag | 3 | 0.7337189 | 19.96551 | 161032.676 | 26.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8084283 | 21.99845 | 177429.498 | 98.21 |
|
||
| ^3Ag | 2 | 0.8266190 | 22.49345 | 181421.900 | 98.05 |
|
||
| ^3Ag | 3 | 0.8482775 | 23.08280 | 186175.384 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1038747 | 2.82658 | 22797.871 | 90.13 |
|
||
| ^1B3u | 2 | 0.7384784 | 20.09502 | 162077.272 | 12.40 |
|
||
| ^1B3u | 3 | 0.7662952 | 20.85195 | 168182.361 | 94.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0677800 | 1.84439 | 14875.986 | 97.91 |
|
||
| ^3B3u | 2 | 0.6755749 | 18.38333 | 148271.561 | 20.87 |
|
||
| ^3B3u | 3 | 0.7350335 | 20.00128 | 161321.210 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1038747 | 2.82658 | 22797.871 | 90.13 |
|
||
| ^1B2u | 2 | 0.7384784 | 20.09502 | 162077.272 | 12.40 |
|
||
| ^1B2u | 3 | 0.7662952 | 20.85195 | 168182.361 | 94.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0677800 | 1.84439 | 14875.986 | 97.91 |
|
||
| ^3B2u | 2 | 0.6755749 | 18.38333 | 148271.561 | 20.87 |
|
||
| ^3B2u | 3 | 0.7350335 | 20.00128 | 161321.210 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3606823 | 9.81467 | 79160.623 | 0.08 |
|
||
| ^1B1g | 2 | 0.8487402 | 23.09540 | 186276.939 | 20.26 |
|
||
| ^1B1g | 3 | 0.8721039 | 23.73116 | 191404.686 | 93.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3543660 | 9.64279 | 77774.349 | 0.29 |
|
||
| ^3B1g | 2 | 0.7714111 | 20.99116 | 169305.157 | 6.48 |
|
||
| ^3B1g | 3 | 0.8482790 | 23.08285 | 186175.725 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4800960 | 13.06408 | 105368.901 | 94.16 |
|
||
| ^1B1u | 2 | 0.7996453 | 21.75945 | 175501.852 | 91.99 |
|
||
| ^1B1u | 3 | 0.8349963 | 22.72140 | 183260.495 | 8.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1332654 | 3.62634 | 29248.382 | 99.48 |
|
||
| ^3B1u | 2 | 0.3775069 | 10.27248 | 82853.180 | 0.39 |
|
||
| ^3B1u | 3 | 0.3789395 | 10.31147 | 83167.603 | 0.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1698046 | 4.62062 | 37267.810 | 84.45 |
|
||
| ^1B2g | 2 | 0.6721379 | 18.28980 | 147517.214 | 15.66 |
|
||
| ^1B2g | 3 | 0.7019041 | 19.09978 | 154050.133 | 92.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1513312 | 4.11793 | 33213.355 | 96.93 |
|
||
| ^3B2g | 2 | 0.5968835 | 16.24203 | 131000.777 | 30.86 |
|
||
| ^3B2g | 3 | 0.6845725 | 18.62817 | 150246.306 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1698046 | 4.62062 | 37267.810 | 84.45 |
|
||
| ^1B3g | 2 | 0.6721379 | 18.28980 | 147517.214 | 15.66 |
|
||
| ^1B3g | 3 | 0.7019041 | 19.09978 | 154050.133 | 92.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1513312 | 4.11793 | 33213.355 | 96.93 |
|
||
| ^3B3g | 2 | 0.5968835 | 16.24203 | 131000.777 | 30.86 |
|
||
| ^3B3g | 3 | 0.6845725 | 18.62817 | 150246.306 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3755440 | 10.21907 | 82422.389 | 0.10 |
|
||
| ^1Au | 2 | 0.7996459 | 21.75947 | 175501.994 | 91.99 |
|
||
| ^1Au | 3 | 0.8028308 | 21.84614 | 176201.002 | 94.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3775071 | 10.27249 | 82853.234 | 0.39 |
|
||
| ^3Au | 2 | 0.7480812 | 20.35632 | 164184.838 | 13.78 |
|
||
| ^3Au | 3 | 0.7850656 | 21.36272 | 172301.988 | 98.19 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.9647886794
|
||
2 ^1Ag -198.9608738828
|
||
3 ^1Ag -198.5917514268
|
||
1 ^3Ag -198.5170420113
|
||
2 ^3Ag -198.4988512857
|
||
3 ^3Ag -198.4771928214
|
||
1 ^1B3u -199.2215955511
|
||
2 ^1B3u -198.5869919002
|
||
3 ^1B3u -198.5591750649
|
||
1 ^3B3u -199.2576903152
|
||
2 ^3B3u -198.6498953463
|
||
3 ^3B3u -198.5904367687
|
||
1 ^1B2u -199.2215955511
|
||
2 ^1B2u -198.5869919002
|
||
3 ^1B2u -198.5591750649
|
||
1 ^3B2u -199.2576903152
|
||
2 ^3B2u -198.6498953463
|
||
3 ^3B2u -198.5904367687
|
||
1 ^1B1g -198.9647879542
|
||
2 ^1B1g -198.4767301018
|
||
3 ^1B1g -198.4533663665
|
||
1 ^3B1g -198.9711042830
|
||
2 ^3B1g -198.5540592322
|
||
3 ^3B1g -198.4771912675
|
||
1 ^1B1u -198.8453742506
|
||
2 ^1B1u -198.5258250118
|
||
3 ^1B1u -198.4904740306
|
||
1 ^3B1u -199.1922048603
|
||
2 ^3B1u -198.9479634246
|
||
3 ^3B1u -198.9465308083
|
||
1 ^1B2g -199.1556656557
|
||
2 ^1B2g -198.6533324063
|
||
3 ^1B2g -198.6235662337
|
||
1 ^3B2g -199.1741391114
|
||
2 ^3B2g -198.7285868319
|
||
3 ^3B2g -198.6408977460
|
||
1 ^1B3g -199.1556656557
|
||
2 ^1B3g -198.6533324063
|
||
3 ^1B3g -198.6235662337
|
||
1 ^3B3g -199.1741391114
|
||
2 ^3B3g -198.7285868319
|
||
3 ^3B3g -198.6408977460
|
||
1 ^1Au -198.9499262546
|
||
2 ^1Au -198.5258243642
|
||
3 ^1Au -198.5226394502
|
||
1 ^3Au -198.9479631775
|
||
2 ^3Au -198.5773891236
|
||
3 ^3Au -198.5404046667
|
||
|
||
|
||
Total SCF energy: -198.7321554971
|
||
Total RSTAR energy: -199.3254702938
|
||
Total CC3 energy: -199.3528113056
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2191171 | 5.96248 | 48090.638 | 0.08 |
|
||
| ^1Ag | 2 | 0.2256167 | 6.13934 | 49517.135 | 0.13 |
|
||
| ^1Ag | 3 | 0.5999747 | 16.32614 | 131679.214 | 11.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8048078 | 21.89993 | 176634.895 | 94.85 |
|
||
| ^3Ag | 2 | 0.8172736 | 22.23914 | 179370.811 | 77.89 |
|
||
| ^3Ag | 3 | 0.8278181 | 22.52608 | 181685.074 | 83.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0986613 | 2.68471 | 21653.652 | 85.62 |
|
||
| ^1B3u | 2 | 0.5974099 | 16.25635 | 131116.311 | 11.03 |
|
||
| ^1B3u | 3 | 0.7636600 | 20.78025 | 167604.006 | 92.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0672676 | 1.83044 | 14763.528 | 97.03 |
|
||
| ^3B3u | 2 | 0.5311516 | 14.45337 | 116574.305 | 21.72 |
|
||
| ^3B3u | 3 | 0.7308652 | 19.88785 | 160406.368 | 96.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0986613 | 2.68471 | 21653.652 | 85.62 |
|
||
| ^1B2u | 2 | 0.5974099 | 16.25635 | 131116.311 | 11.03 |
|
||
| ^1B2u | 3 | 0.7636600 | 20.78025 | 167604.006 | 92.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0672676 | 1.83044 | 14763.528 | 97.03 |
|
||
| ^3B2u | 2 | 0.5311516 | 14.45337 | 116574.305 | 21.72 |
|
||
| ^3B2u | 3 | 0.7308652 | 19.88785 | 160406.368 | 96.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2191177 | 5.96250 | 48090.776 | 0.04 |
|
||
| ^1B1g | 2 | 0.6070800 | 16.51949 | 133238.655 | 0.16 |
|
||
| ^1B1g | 3 | 0.8669034 | 23.58964 | 190263.309 | 86.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2095740 | 5.70280 | 45996.172 | 0.16 |
|
||
| ^3B1g | 2 | 0.5310351 | 14.45020 | 116548.730 | 0.43 |
|
||
| ^3B1g | 3 | 0.8201084 | 22.31628 | 179992.977 | 0.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4624102 | 12.58282 | 101487.301 | 90.95 |
|
||
| ^1B1u | 2 | 0.5841664 | 15.89598 | 128209.698 | 0.17 |
|
||
| ^1B1u | 3 | 0.6506236 | 17.70437 | 142795.381 | 6.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1441759 | 3.92323 | 31642.946 | 99.41 |
|
||
| ^3B1u | 2 | 0.2400495 | 6.53208 | 52684.776 | 0.20 |
|
||
| ^3B1u | 3 | 0.2417489 | 6.57832 | 53057.754 | 0.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1529554 | 4.16213 | 33569.829 | 74.70 |
|
||
| ^1B2g | 2 | 0.5409003 | 14.71865 | 118713.890 | 21.43 |
|
||
| ^1B2g | 3 | 0.6994603 | 19.03328 | 153513.796 | 91.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1425973 | 3.88027 | 31296.497 | 94.48 |
|
||
| ^3B2g | 2 | 0.4584323 | 12.47458 | 100614.257 | 40.41 |
|
||
| ^3B2g | 3 | 0.6826243 | 18.57515 | 149818.710 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1529554 | 4.16213 | 33569.829 | 74.70 |
|
||
| ^1B3g | 2 | 0.5409003 | 14.71865 | 118713.890 | 21.43 |
|
||
| ^1B3g | 3 | 0.6994603 | 19.03328 | 153513.796 | 91.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1425973 | 3.88027 | 31296.497 | 94.48 |
|
||
| ^3B3g | 2 | 0.4584323 | 12.47458 | 100614.257 | 40.41 |
|
||
| ^3B3g | 3 | 0.6826243 | 18.57515 | 149818.710 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2380070 | 6.47650 | 52236.505 | 0.05 |
|
||
| ^1Au | 2 | 0.5841704 | 15.89608 | 128210.574 | 0.17 |
|
||
| ^1Au | 3 | 0.7998021 | 21.76372 | 175536.267 | 89.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2400489 | 6.53206 | 52684.647 | 0.20 |
|
||
| ^3Au | 2 | 0.5008603 | 13.62910 | 109926.122 | 0.39 |
|
||
| ^3Au | 3 | 0.7839199 | 21.33155 | 172050.534 | 96.57 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -199.1336942349
|
||
2 ^1Ag -199.1271946369
|
||
3 ^1Ag -198.7528366538
|
||
1 ^3Ag -198.5480035012
|
||
2 ^3Ag -198.5355377469
|
||
3 ^3Ag -198.5249931924
|
||
1 ^1B3u -199.2541500068
|
||
2 ^1B3u -198.7554014303
|
||
3 ^1B3u -198.5891512580
|
||
1 ^3B3u -199.2855437204
|
||
2 ^3B3u -198.8216596867
|
||
3 ^3B3u -198.6219461117
|
||
1 ^1B2u -199.2541500068
|
||
2 ^1B2u -198.7554014303
|
||
3 ^1B2u -198.5891512580
|
||
1 ^3B2u -199.2855437204
|
||
2 ^3B2u -198.8216596867
|
||
3 ^3B2u -198.6219461117
|
||
1 ^1B1g -199.1336936064
|
||
2 ^1B1g -198.7457313201
|
||
3 ^1B1g -198.4859078740
|
||
1 ^3B1g -199.1432373258
|
||
2 ^3B1g -198.8217762135
|
||
3 ^3B1g -198.5327029498
|
||
1 ^1B1u -198.8904011356
|
||
2 ^1B1u -198.7686449317
|
||
3 ^1B1u -198.7021876694
|
||
1 ^3B1u -199.2086354320
|
||
2 ^3B1u -199.1127617996
|
||
3 ^3B1u -199.1110623864
|
||
1 ^1B2g -199.1998559105
|
||
2 ^1B2g -198.8119110183
|
||
3 ^1B2g -198.6533509787
|
||
1 ^3B2g -199.2102139725
|
||
2 ^3B2g -198.8943790169
|
||
3 ^3B2g -198.6701870310
|
||
1 ^1B3g -199.1998559105
|
||
2 ^1B3g -198.8119110183
|
||
3 ^1B3g -198.6533509787
|
||
1 ^3B3g -199.2102139725
|
||
2 ^3B3g -198.8943790169
|
||
3 ^3B3g -198.6701870310
|
||
1 ^1Au -199.1148042733
|
||
2 ^1Au -198.7686409443
|
||
3 ^1Au -198.5530092151
|
||
1 ^3Au -199.1127623868
|
||
2 ^3Au -198.8519510339
|
||
3 ^3Au -198.5688913831
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 114208.556 29203.107
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:16:56 2020
|
||
Host name : nazare065.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 31 hours 43 minutes 32 seconds
|
||
Total wall time used in DALTON: 8 hours 6 minutes 44 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:16:56 2020
|
||
Host name : nazare065.cluster
|