18276 lines
815 KiB
Plaintext
18276 lines
815 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:33:48 2019
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Host name : nazare024.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.900
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.45000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.534614 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.534614
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 16.488899 0.000000 1.000000 0.000000
|
||
IC 16.488899 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 30649.65 MHz ( 1.022362 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 16.896551724138 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.28 seconds
|
||
Total CPU time used in HERMIT: 0.30 seconds
|
||
Total wall time used in HERMIT: 0.09 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.671134 -1.199885 -0.536145
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.584867
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.584867
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.672350 -0.862439 -0.335647
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.432533
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.432533
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:33:48 2019
|
||
Host name : nazare024.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.539371274 1.68D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011745
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.669989287 2.78D-01 -1.31D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011625
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.674355772 6.72D-02 -4.37D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012285
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.674804151 1.37D-02 -4.48D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011699
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.674825049 2.93D-03 -2.09D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011777
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.674825970 4.65D-04 -9.21D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011740
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.674825991 5.16D-05 -2.16D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011742
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.674825992 7.93D-06 -3.25D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011742
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.674825992 6.07D-07 -7.33D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.674825991772 6.07D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.79114191 -1.21992594 -0.57254184 0.38649870 0.59450782
|
||
1.09725550 1.61968228 1.83601919 2.76804468 3.83687445
|
||
3.91288882 4.72376754 5.42881263 6.03831388 8.18827734
|
||
11.67035566
|
||
|
||
2 B3u -0.48037471 0.56867093 1.11878848 2.55838626 3.83377912
|
||
4.12340285 4.90864344 5.44565308
|
||
|
||
3 B2u -0.48037471 0.56867093 1.11878848 2.55838626 3.83377912
|
||
4.12340285 4.90864344 5.44565308
|
||
|
||
4 B1g 1.09725550 3.91288882 4.72376754
|
||
|
||
5 B1u -15.79043846 -0.89874031 0.24896851 0.51035832 0.79401412
|
||
1.36915074 1.86953431 1.93825540 3.84630639 4.48695798
|
||
4.87435120 4.91594889 5.90665912 8.72278891 8.84158736
|
||
11.75845257
|
||
|
||
6 B2g -0.00419736 0.65723088 1.77018567 2.80811956 4.22192718
|
||
4.83168219 5.45569801 5.81576311
|
||
|
||
7 B3g -0.00419736 0.65723088 1.77018567 2.80811956 4.22192718
|
||
4.83168219 5.45569801 5.81576311
|
||
|
||
8 Au 1.36915074 4.48695798 4.87435120
|
||
|
||
E(LUMO) : -0.00419736 au (symmetry 7)
|
||
- E(HOMO) : -0.48037471 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.47617735 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.125 0.025
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.674825991772
|
||
@ Nuclear repulsion: 16.896551724138
|
||
@ Electronic energy: -125.571377715910
|
||
|
||
@ Final gradient norm: 0.000000607262
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:33:48 2019
|
||
Host name : nazare024.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7048 -0.0056 0.0020 -0.0202 -0.0330 0.0000 0.1420
|
||
2 N :s -0.0098 0.6489 0.2048 0.2408 -0.1017 0.0000 0.6909
|
||
3 N :s 0.0025 0.0051 -0.0027 0.5734 -0.0681 0.0000 -0.5460
|
||
4 N :s 0.0005 -0.0757 0.1204 -2.3016 0.0817 -0.0000 1.1202
|
||
5 N :pz -0.0033 -0.1476 0.6617 0.0950 -0.0092 -0.0000 -0.0615
|
||
6 N :pz 0.0024 -0.0010 -0.0144 0.0780 1.1077 0.0000 0.7492
|
||
7 N :pz 0.0008 0.0281 -0.0329 -0.0970 -1.0633 0.0000 -0.5567
|
||
8 N :dxx 0.0007 -0.0011 0.0020 0.0628 0.0007 0.0075 -0.0706
|
||
9 N :dyy 0.0007 -0.0011 0.0020 0.0628 0.0007 -0.0075 -0.0706
|
||
10 N :dzz 0.0009 0.0049 -0.0062 0.0627 -0.0110 -0.0000 -0.0521
|
||
11 N :dxx 0.0014 -0.0021 -0.0014 0.4154 -0.0408 -0.3341 -0.6701
|
||
12 N :dyy 0.0014 -0.0021 -0.0014 0.4154 -0.0408 0.3341 -0.6701
|
||
13 N :dzz 0.0015 0.0116 -0.0212 0.4289 -0.0900 0.0000 -0.0151
|
||
14 N :fxxz -0.0000 0.0007 0.0001 -0.0033 -0.0714 0.0073 -0.0487
|
||
15 N :fyyz -0.0000 0.0007 0.0001 -0.0033 -0.0714 -0.0073 -0.0487
|
||
16 N :fzzz -0.0001 -0.0014 0.0020 -0.0055 -0.0741 -0.0000 -0.0375
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5563 0.0095 0.1835 0.0000 -0.0000 0.0237
|
||
2 N :s 2.7250 -0.0566 0.4466 0.0000 -0.0000 0.2039
|
||
3 N :s -0.7944 0.0269 -0.1991 -0.0000 0.0000 0.1183
|
||
4 N :s 0.5942 -0.0127 -0.2460 -0.0000 -0.0000 -0.2731
|
||
5 N :pz 0.2083 3.1859 0.1651 -0.0000 -0.0000 0.6527
|
||
6 N :pz -0.6696 -4.6732 0.7415 0.0000 0.0000 -3.3053
|
||
7 N :pz 0.1524 -0.2862 -0.1483 -0.0000 -0.0000 0.3837
|
||
8 N :dxx -0.1156 -0.0020 -0.1304 -0.0176 -0.4105 -0.2093
|
||
9 N :dyy -0.1156 -0.0020 -0.1304 0.0176 0.4105 -0.2093
|
||
10 N :dzz -0.1216 -0.0134 0.1815 -0.0000 0.0000 0.3773
|
||
11 N :dxx -0.6080 0.0687 0.0707 -0.0244 0.1924 0.2001
|
||
12 N :dyy -0.6080 0.0687 0.0707 0.0244 -0.1924 0.2001
|
||
13 N :dzz -0.8175 -0.0021 -0.1404 0.0000 0.0000 -0.2293
|
||
14 N :fxxz 0.0542 0.2751 0.0536 -0.3399 0.0252 0.3944
|
||
15 N :fyyz 0.0542 0.2751 0.0536 0.3399 -0.0252 0.3944
|
||
16 N :fzzz 0.0276 0.3418 -0.2727 -0.0000 -0.0000 0.4623
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6153 -0.1489 0.1940 -3.1009 0.3357 0.0000 0.1338
|
||
2 N :px -0.0217 -1.1112 0.0544 4.7491 -0.7819 0.0000 -0.4532
|
||
3 N :px 0.0434 0.8759 -0.0666 0.4151 0.0172 0.0000 -0.0078
|
||
4 N :dxz -0.0074 0.0002 0.0061 -0.0013 -0.1580 -0.0000 0.8217
|
||
5 N :dxz -0.0331 0.0660 0.5995 0.0944 0.1419 0.0000 -0.3815
|
||
6 N :fxxx 0.0011 0.0775 -0.0043 -0.3338 -0.0314 -0.1436 0.0289
|
||
7 N :fxyy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 0.4308 0.0289
|
||
8 N :fxzz 0.0048 0.0762 0.0004 -0.3166 0.4771 0.0000 0.1224
|
||
|
||
Orbital 8
|
||
1 N :px -0.8490
|
||
2 N :px 4.8310
|
||
3 N :px -0.2406
|
||
4 N :dxz 0.0448
|
||
5 N :dxz 0.0210
|
||
6 N :fxxx -0.6942
|
||
7 N :fxyy -0.6942
|
||
8 N :fxzz -0.6707
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6153 -0.1489 0.1940 -3.1009 0.3357 0.0000 0.1338
|
||
2 N :py -0.0217 -1.1112 0.0544 4.7491 -0.7819 -0.0000 -0.4532
|
||
3 N :py 0.0434 0.8759 -0.0666 0.4151 0.0172 0.0000 -0.0078
|
||
4 N :dyz -0.0074 0.0002 0.0061 -0.0013 -0.1580 -0.0000 0.8217
|
||
5 N :dyz -0.0331 0.0660 0.5995 0.0944 0.1419 0.0000 -0.3815
|
||
6 N :fxxy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 0.4308 0.0289
|
||
7 N :fyyy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 -0.1436 0.0289
|
||
8 N :fyzz 0.0048 0.0762 0.0004 -0.3166 0.4771 0.0000 0.1224
|
||
|
||
Orbital 8
|
||
1 N :py -0.8490
|
||
2 N :py 4.8310
|
||
3 N :py -0.2406
|
||
4 N :dyz 0.0448
|
||
5 N :dyz 0.0210
|
||
6 N :fxxy -0.6942
|
||
7 N :fyyy -0.6942
|
||
8 N :fyzz -0.6707
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0149 0.0353 0.8210
|
||
2 N :dxy 0.6683 0.0488 -0.3847
|
||
3 N :fxyz -0.0145 0.6799 -0.0503
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7043 0.0008 0.0174 0.0234 -0.1736 0.0000 -0.4251
|
||
2 N :s -0.0117 0.7158 -0.3169 0.0057 -0.8360 0.0000 -1.9962
|
||
3 N :s 0.0033 0.0143 -0.0733 -0.4611 -0.7289 -0.0000 0.7228
|
||
4 N :s -0.0017 -0.0150 -0.6678 1.8112 7.3803 0.0000 0.5352
|
||
5 N :pz -0.0046 0.2019 0.6329 -0.5336 0.2463 -0.0000 -0.7782
|
||
6 N :pz 0.0064 -0.0166 -0.1169 -0.2315 0.4421 0.0000 0.2455
|
||
7 N :pz 0.0027 -0.0209 0.9055 0.7237 -3.2432 0.0000 -0.8738
|
||
8 N :dxx 0.0009 0.0021 -0.0148 -0.0523 -0.0560 -0.0052 0.1076
|
||
9 N :dyy 0.0009 0.0021 -0.0148 -0.0523 -0.0560 0.0052 0.1076
|
||
10 N :dzz 0.0010 -0.0007 0.0025 -0.0439 -0.0864 -0.0000 0.0694
|
||
11 N :dxx 0.0018 0.0048 -0.0405 -0.3053 -0.6240 0.3834 0.4269
|
||
12 N :dyy 0.0018 0.0048 -0.0405 -0.3053 -0.6240 -0.3834 0.4269
|
||
13 N :dzz 0.0006 0.0018 -0.0741 -0.4930 -0.4522 -0.0000 1.2688
|
||
14 N :fxxz -0.0004 0.0008 0.0083 0.0121 -0.0177 0.0059 -0.0222
|
||
15 N :fyyz -0.0004 0.0008 0.0083 0.0121 -0.0177 -0.0059 -0.0222
|
||
16 N :fzzz -0.0001 0.0007 0.0114 0.0268 -0.0351 -0.0000 -0.0631
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.2160 0.0405 -0.0000 0.0000 0.0285
|
||
2 N :s 1.2770 0.2780 -0.0000 0.0000 0.1868
|
||
3 N :s -0.9455 -0.2002 -0.0000 -0.0000 -0.2096
|
||
4 N :s 5.8355 0.1746 0.0000 0.0000 2.4980
|
||
5 N :pz -0.3675 -2.5505 -0.0000 -0.0000 0.3273
|
||
6 N :pz 0.1815 4.1314 0.0000 -0.0000 0.2434
|
||
7 N :pz -2.2909 0.7703 -0.0000 -0.0000 -1.5045
|
||
8 N :dxx -0.1048 -0.0043 -0.1460 0.3928 0.1985
|
||
9 N :dyy -0.1048 -0.0043 0.1460 -0.3928 0.1985
|
||
10 N :dzz -0.1251 -0.0550 -0.0000 -0.0000 -0.5041
|
||
11 N :dxx -1.0905 -0.1293 0.0429 -0.2385 -0.3950
|
||
12 N :dyy -1.0905 -0.1293 -0.0429 0.2385 -0.3950
|
||
13 N :dzz -0.1516 -0.6812 -0.0000 0.0000 0.4962
|
||
14 N :fxxz -0.0140 -0.0425 0.3418 0.1447 -0.1004
|
||
15 N :fyyz -0.0140 -0.0425 -0.3418 -0.1447 -0.1004
|
||
16 N :fzzz -0.0262 -0.2951 -0.0000 0.0000 -0.2022
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7040 -0.1856 0.3147 -3.1924 -0.0000 -0.1902 -0.1177
|
||
2 N :px -0.0912 -1.0984 -0.4257 4.9500 -0.0000 0.1327 2.0857
|
||
3 N :px 0.2086 1.3708 0.4917 0.2250 -0.0000 -0.1102 -0.4988
|
||
4 N :dxz 0.0043 0.0113 0.0150 0.0049 -0.0000 -0.7556 -0.3786
|
||
5 N :dxz 0.0116 -0.0274 -1.0507 -0.1631 0.0000 0.4435 0.6096
|
||
6 N :fxxx 0.0069 0.0729 0.0315 -0.3166 -0.1451 -0.0391 -0.2420
|
||
7 N :fxyy 0.0069 0.0729 0.0315 -0.3166 0.4352 -0.0391 -0.2420
|
||
8 N :fxzz 0.0049 0.0770 0.0183 -0.3703 0.0000 0.2055 -0.7488
|
||
|
||
Orbital 8
|
||
1 N :px -1.4921
|
||
2 N :px 5.5932
|
||
3 N :px -0.1134
|
||
4 N :dxz 0.2103
|
||
5 N :dxz -0.5259
|
||
6 N :fxxx -0.7676
|
||
7 N :fxyy -0.7676
|
||
8 N :fxzz -0.3617
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7040 -0.1856 0.3147 -3.1924 -0.0000 -0.1902 -0.1177
|
||
2 N :py -0.0912 -1.0984 -0.4257 4.9500 -0.0000 0.1327 2.0857
|
||
3 N :py 0.2086 1.3708 0.4917 0.2250 -0.0000 -0.1102 -0.4988
|
||
4 N :dyz 0.0043 0.0113 0.0150 0.0049 -0.0000 -0.7556 -0.3786
|
||
5 N :dyz 0.0116 -0.0274 -1.0507 -0.1631 0.0000 0.4435 0.6096
|
||
6 N :fxxy 0.0069 0.0729 0.0315 -0.3166 0.4352 -0.0391 -0.2420
|
||
7 N :fyyy 0.0069 0.0729 0.0315 -0.3166 -0.1451 -0.0391 -0.2420
|
||
8 N :fyzz 0.0049 0.0770 0.0183 -0.3703 0.0000 0.2055 -0.7488
|
||
|
||
Orbital 8
|
||
1 N :py -1.4921
|
||
2 N :py 5.5932
|
||
3 N :py -0.1134
|
||
4 N :dyz 0.2103
|
||
5 N :dyz -0.5259
|
||
6 N :fxxy -0.7676
|
||
7 N :fyyy -0.7676
|
||
8 N :fyzz -0.3617
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0104 -0.2921 0.7856
|
||
2 N :dxy 0.7668 0.0858 -0.4770
|
||
3 N :fxyz 0.0118 0.6836 0.2894
|
||
|
||
Total CPU time used in SIRIUS : 0.16 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:33:48 2019
|
||
Host name : nazare024.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7911
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7904
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2309946148331079
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2287297025617363
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2590106860652241
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2682834316750871
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2684799466904053
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2685453721388456
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2685523093936979
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2685582384601872
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2685593960745365
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2685587409598895
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2685588799097189
|
||
Iter. 11: Coupled cluster CC2 energy : -109.2685587960989295
|
||
Iter. 12: Coupled cluster CC2 energy : -109.2685587951914385
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.268558795191
|
||
Final 2-norm of the CC vector function: 9.60970286D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6748259918
|
||
|
||
Total MP2 energy: -109.2309946148
|
||
|
||
Total CC2 energy: -109.2685587952
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6290831943 17.1182244994
|
||
2 0.6525498219 17.7567839202
|
||
3 0.7361573942 20.0318616928
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.639475600918999
|
||
@@ 1 2 -108.616008973277886
|
||
@@ 1 3 -108.532401400982977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9988 %
|
||
|
||
Double Excitation Contribution : 8.0012 %
|
||
|
||
||T1||/||T2|| : 3.3909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.938961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | 0.072244 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | 0.072244 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.069310 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.115760 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.115761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.191832
|
||
|
||
Printed all double excitations greater than 0.056573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0588 %
|
||
|
||
Double Excitation Contribution : 13.9412 %
|
||
|
||
||T1||/||T2|| : 2.4846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.907075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | 0.093012 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.104363 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.177016 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.104360 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.177016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.185536
|
||
|
||
Printed all double excitations greater than 0.074676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.0230 %
|
||
|
||
Double Excitation Contribution : 27.9770 %
|
||
|
||
||T1||/||T2|| : 1.6045
|
||
|
||
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 | 15 | | -0.275337 |
|
||
| 2 2 | 1 1 | 27 | | -0.533226 |
|
||
| 3 3 | 1 1 | 34 | | -0.533185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.210751 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.357526 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.210722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9279
|
||
|
||
Printed all single excitations greater than 0.169733
|
||
|
||
Printed all double excitations greater than 0.105787
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5912788212 16.0895151801
|
||
2 0.6176143779 16.8061421303
|
||
3 0.7268811038 19.7794409917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.677279973947392
|
||
@@ 1 2 -108.650944417305197
|
||
@@ 1 3 -108.541677691346749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3951 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2248 % / 2.3800 %
|
||
|
||
||T1||/||T2|| : 5.1711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.685771 |
|
||
| 5 5 | 1 1 | 41 | | 0.673158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.049754 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.066616 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.049754 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.066616 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.040991 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.040991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.196362
|
||
|
||
|
||
Printed all double excitations greater than 0.037973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8676 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1781 % / 1.9543 %
|
||
|
||
||T1||/||T2|| : 5.5610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.695020 |
|
||
| 5 5 | 1 1 | 41 | | 0.637385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.036272 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.039005 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.041736 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.036272 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.039005 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.041736 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.039802 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.039802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
|
||
Printed all single excitations greater than 0.196843
|
||
|
||
|
||
Printed all double excitations greater than 0.035397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9548 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9317 % / 1.1135 %
|
||
|
||
||T1||/||T2|| : 4.3383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.659017 |
|
||
| 3 3 | 1 1 | 34 | | -0.659017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.177585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.194890
|
||
|
||
|
||
Printed all double excitations greater than 0.044923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
1 7.50503962D-01 1.26877019D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
2 7.50503962D-01-1.26877019D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.75050396
|
||
2 0.75050396
|
||
3 1.04454796
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
1 0.00126877
|
||
2 -0.00126877
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4590217658 12.4906176303
|
||
2 0.6593514682 17.9418661300
|
||
3 0.7435769170 20.2337571773
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.809537029376870
|
||
@@ 2 2 -108.609207327013991
|
||
@@ 2 3 -108.524981878223471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2405 %
|
||
|
||
Double Excitation Contribution : 18.7595 %
|
||
|
||
||T1||/||T2|| : 2.0810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.881884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.244185 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.200546 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.145830 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.102551 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.108736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.180267
|
||
|
||
Printed all double excitations greater than 0.086624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3587 %
|
||
|
||
Double Excitation Contribution : 4.6413 %
|
||
|
||
||T1||/||T2|| : 4.5328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.974526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.064228 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.045790 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.079055 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | 0.047024 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.085211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195304
|
||
|
||
Printed all double excitations greater than 0.043087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1228 %
|
||
|
||
Double Excitation Contribution : 9.8772 %
|
||
|
||
||T1||/||T2|| : 3.0207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.913467 |
|
||
| 6 5 | 1 1 | 31 | | 0.224378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.113266 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.099170 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.107613 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.092870 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.093273 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.090225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.189866
|
||
|
||
Printed all double excitations greater than 0.062856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3911215659 10.6429592031
|
||
2 0.6361261497 17.3098730668
|
||
3 0.7302247423 19.8704260230
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.877437229268509
|
||
@@ 2 2 -108.632432645442634
|
||
@@ 2 3 -108.538334052869232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9544 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0216 % / 3.0240 %
|
||
|
||
||T1||/||T2|| : 4.8701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.967948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.071050 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.069723 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.089843 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.048037 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.055109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.195913
|
||
|
||
|
||
Printed all double excitations greater than 0.040228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4416 % / 0.9576 %
|
||
|
||
||T1||/||T2|| : 8.3945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.979691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | 0.033934 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.036908 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | -0.033940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4816 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2725 % / 3.2460 %
|
||
|
||
||T1||/||T2|| : 4.5969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.946014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.094736 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.068209 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.070718 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.053638 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.045110 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.045267 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.047229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.195429
|
||
|
||
|
||
Printed all double excitations greater than 0.042513
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4590218079 12.4906187766
|
||
2 0.6593512137 17.9418592051
|
||
3 0.7435756107 20.2337216307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.809536987251306
|
||
@@ 3 2 -108.609207581497671
|
||
@@ 3 3 -108.524983184534904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2407 %
|
||
|
||
Double Excitation Contribution : 18.7593 %
|
||
|
||
||T1||/||T2|| : 2.0810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.881884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.200545 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.244177 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.108737 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.102564 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.145829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.180267
|
||
|
||
Printed all double excitations greater than 0.086624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3587 %
|
||
|
||
Double Excitation Contribution : 4.6413 %
|
||
|
||
||T1||/||T2|| : 4.5327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.974526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.064223 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.045785 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.079060 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.085216 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | 0.047021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195304
|
||
|
||
Printed all double excitations greater than 0.043087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1230 %
|
||
|
||
Double Excitation Contribution : 9.8770 %
|
||
|
||
||T1||/||T2|| : 3.0207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.913464 |
|
||
| 7 5 | 1 1 | 31 | | 0.224394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.099175 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.113254 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.092867 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.107610 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.090227 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.093274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.189866
|
||
|
||
Printed all double excitations greater than 0.062855
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3911226665 10.6429891511
|
||
2 0.6361257737 17.3098628344
|
||
3 0.7302240148 19.8704062250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.877436128701035
|
||
@@ 3 2 -108.632433021475947
|
||
@@ 3 3 -108.538334780430986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9545 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0216 % / 3.0239 %
|
||
|
||
||T1||/||T2|| : 4.8702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.967947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.089842 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.071051 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.055110 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.048024 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.069721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.195913
|
||
|
||
|
||
Printed all double excitations greater than 0.040227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4416 % / 0.9576 %
|
||
|
||
||T1||/||T2|| : 8.3944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.979691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.036912 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | -0.033944 |
|
||
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | -0.033938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4814 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2726 % / 3.2460 %
|
||
|
||
||T1||/||T2|| : 4.5968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.946014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.070725 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.094727 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | 0.045110 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | 0.053638 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.047228 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.045267 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.068219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.195429
|
||
|
||
|
||
Printed all double excitations greater than 0.042514
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7397597124 20.1298857585
|
||
2 0.7477767285 20.3480398618
|
||
3 0.9517849000 25.8993845982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.528799082742154
|
||
@@ 4 2 -108.520782066717373
|
||
@@ 4 3 -108.316773895226717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.1408 %
|
||
|
||
Double Excitation Contribution : 25.8592 %
|
||
|
||
||T1||/||T2|| : 1.6932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.602927 |
|
||
| 3 2 | 1 1 | 7 | | -0.602939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.241517 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.207375 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.241513 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.207371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.172210
|
||
|
||
Printed all double excitations greater than 0.101704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.8296 %
|
||
|
||
Double Excitation Contribution : 24.1704 %
|
||
|
||
||T1||/||T2|| : 1.7712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.610000 |
|
||
| 3 2 | 1 1 | 7 | | -0.610012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.217258 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.217258 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.217254 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.217254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.174160
|
||
|
||
Printed all double excitations greater than 0.098327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0166 %
|
||
|
||
Double Excitation Contribution : 99.9834 %
|
||
|
||
||T1||/||T2|| : 0.0129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009113 |
|
||
| 3 2 | 5 1 | 11 | | 0.009113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499965 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499965 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499943 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.002578
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7393460608 20.1186297232
|
||
2 0.7470047199 20.3270324398
|
||
3 0.9522099218 25.9109500298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.529212734439739
|
||
@@ 4 2 -108.521554075293508
|
||
@@ 4 3 -108.316348873423621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5232 % / 5.9584 %
|
||
|
||
||T1||/||T2|| : 3.7985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.677796 |
|
||
| 3 2 | 1 1 | 7 | | 0.677819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.115228 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.096165 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.115224 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.096162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.193410
|
||
|
||
|
||
Printed all double excitations greater than 0.050918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9881 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5383 % / 7.4736 %
|
||
|
||
||T1||/||T2|| : 3.3884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.671750 |
|
||
| 3 2 | 1 1 | 7 | | 0.671942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.138952 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.099524 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.138919 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.099495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.191821
|
||
|
||
|
||
Printed all double excitations greater than 0.056611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0002 % / 99.9332 %
|
||
|
||
||T1||/||T2|| : 0.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.011379 |
|
||
| 2 3 | 2 1 | 15 | | 0.011085 |
|
||
| 2 3 | 5 1 | 18 | | 0.008105 |
|
||
| 3 2 | 1 1 | 7 | | 0.011382 |
|
||
| 3 2 | 2 1 | 8 | | 0.011087 |
|
||
| 3 2 | 5 1 | 11 | | 0.008105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.443902 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.550162 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.443854 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.550084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.005162
|
||
|
||
|
||
Printed all double excitations greater than 0.199933
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2709256099 7.3722608643
|
||
2 0.3671832059 9.9915632924
|
||
3 0.5457726757 14.8512299691
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.997633185254159
|
||
@@ 5 2 -108.901375589246371
|
||
@@ 5 3 -108.722786119514353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0353 %
|
||
|
||
Double Excitation Contribution : 2.9647 %
|
||
|
||
||T1||/||T2|| : 5.7210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.692430 |
|
||
| 7 3 | 1 1 | 37 | | -0.692430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.037995 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.037995 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044452 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.044452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197013
|
||
|
||
Printed all double excitations greater than 0.034437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1866 %
|
||
|
||
Double Excitation Contribution : 3.8134 %
|
||
|
||
||T1||/||T2|| : 5.0223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.587154 |
|
||
| 6 2 | 1 1 | 29 | | -0.534162 |
|
||
| 7 3 | 1 1 | 37 | | -0.534162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.047107 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.060846 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.060846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.196150
|
||
|
||
Printed all double excitations greater than 0.039056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5556 %
|
||
|
||
Double Excitation Contribution : 6.4444 %
|
||
|
||
||T1||/||T2|| : 3.8102
|
||
|
||
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 | | 0.199489 |
|
||
| 5 1 | 1 2 | 15 | | 0.824525 |
|
||
| 6 2 | 1 1 | 29 | | 0.286794 |
|
||
| 7 3 | 1 1 | 37 | | 0.286794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.082135 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.065488 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.105403 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.105403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.193448
|
||
|
||
Printed all double excitations greater than 0.050772
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1539031961 4.1879189997
|
||
2 0.2001819714 5.4472285362
|
||
3 0.3956906644 10.7672906980
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.114655599110179
|
||
@@ 5 2 -109.068376823773292
|
||
@@ 5 3 -108.872868130766008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2298 % / 0.4300 %
|
||
|
||
||T1||/||T2|| : 12.2700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.693692 |
|
||
| 7 3 | 1 1 | 37 | | 0.693692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.016541 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.016541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199339
|
||
|
||
|
||
Printed all double excitations greater than 0.016246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1734 % / 0.5241 %
|
||
|
||
||T1||/||T2|| : 11.9320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.697443 |
|
||
| 7 3 | 1 1 | 37 | | 0.697443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.017024 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.017024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199301
|
||
|
||
|
||
Printed all double excitations greater than 0.016703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4917 % / 0.9967 %
|
||
|
||
||T1||/||T2|| : 8.1355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.952419 |
|
||
| 5 1 | 2 2 | 16 | | -0.241559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044897 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044897 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036657 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198506
|
||
|
||
|
||
Printed all double excitations greater than 0.024400
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2362157164 6.4277566167
|
||
2 0.4740419677 12.8993381147
|
||
3 0.7203724082 19.6023303729
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.032343078742826
|
||
@@ 6 2 -108.794516827494064
|
||
@@ 6 3 -108.548186387025240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9004 %
|
||
|
||
Double Excitation Contribution : 6.0996 %
|
||
|
||
||T1||/||T2|| : 3.9236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.959574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.049650 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.078787 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.127555 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.106135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.193804
|
||
|
||
Printed all double excitations greater than 0.049395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2836 %
|
||
|
||
Double Excitation Contribution : 2.7164 %
|
||
|
||
||T1||/||T2|| : 5.9844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.956669 |
|
||
| 5 2 | 2 1 | 18 | | -0.200917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.033435 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.038025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.197265
|
||
|
||
Printed all double excitations greater than 0.032963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.2053 %
|
||
|
||
Double Excitation Contribution : 17.7947 %
|
||
|
||
||T1||/||T2|| : 2.1493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.185970 |
|
||
| 5 2 | 2 1 | 18 | | -0.189641 |
|
||
| 6 1 | 1 1 | 1 | | -0.840445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.278414 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.191622 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.090429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
Printed all single excitations greater than 0.181334
|
||
|
||
Printed all double excitations greater than 0.084367
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2005326242 5.4567702847
|
||
2 0.4274712649 11.6320848282
|
||
3 0.7028718800 19.1261167776
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.068026170957154
|
||
@@ 6 2 -108.841087530279879
|
||
@@ 6 3 -108.565686915172151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5242 % / 1.1516 %
|
||
|
||
||T1||/||T2|| : 7.6599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.979846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.029568 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040837 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052020 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.026007 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.040833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198317
|
||
|
||
|
||
Printed all double excitations greater than 0.025890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1754 % / 0.5672 %
|
||
|
||
||T1||/||T2|| : 11.5607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.954915 |
|
||
| 5 2 | 2 1 | 18 | | -0.224778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003853 |
|
||
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008201 |
|
||
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008450 |
|
||
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.005016 |
|
||
| 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | 0.004278 |
|
||
| 5 2 1 1 | 7 1 2 1 | 21 1 | (-) 21 | 0.003712 |
|
||
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008450 |
|
||
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003755 |
|
||
| 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.005968 |
|
||
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.006129 |
|
||
| 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | -0.005101 |
|
||
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.006204 |
|
||
| 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.003845 |
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 704 | 0.003578 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005048 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.014430 |
|
||
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004077 |
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004795 |
|
||
| 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.007021 |
|
||
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.007785 |
|
||
| 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.006445 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.005051 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011919 |
|
||
| 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.004072 |
|
||
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.009241 |
|
||
| 5 1 1 2 | 2 6 1 1 | 2 20 | (-) 1085 | -0.004226 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016850 |
|
||
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.003972 |
|
||
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | -0.004857 |
|
||
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | -0.004884 |
|
||
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | -0.003995 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | 0.003535 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | 0.004053 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.004732 |
|
||
| 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.003815 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.009388 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.011263 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.010430 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.011754 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.009314 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.009139 |
|
||
| 5 1 1 2 | 7 11 2 1 | 21 25 | (+) 1389 | -0.004027 |
|
||
| 5 1 1 2 | 7 11 2 1 | 21 25 | (-) 1389 | -0.005695 |
|
||
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.004455 |
|
||
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.004649 |
|
||
| 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.004712 |
|
||
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | -0.007301 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.010034 |
|
||
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004901 |
|
||
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.004433 |
|
||
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006454 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | 0.003628 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.004137 |
|
||
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.009873 |
|
||
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.010651 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008631 |
|
||
| 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.004837 |
|
||
| 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.004649 |
|
||
| 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | -0.004157 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.011367 |
|
||
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004288 |
|
||
| 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.007636 |
|
||
| 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | -0.007075 |
|
||
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.005587 |
|
||
| 6 1 1 1 | 4 10 1 2 | 4 23 | (+) 3050 | 0.003573 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.003972 |
|
||
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | -0.005048 |
|
||
| 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.004039 |
|
||
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.009451 |
|
||
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.005641 |
|
||
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.006731 |
|
||
| 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | 0.003486 |
|
||
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.007500 |
|
||
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008703 |
|
||
| 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.003672 |
|
||
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004778 |
|
||
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | -0.004366 |
|
||
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.004582 |
|
||
| 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.004623 |
|
||
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005047 |
|
||
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003778 |
|
||
| 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.003948 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.004107 |
|
||
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.005103 |
|
||
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005423 |
|
||
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.003853 |
|
||
| 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003733 |
|
||
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.007153 |
|
||
| 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | -0.004306 |
|
||
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008067 |
|
||
| 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | -0.003551 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011293 |
|
||
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.009237 |
|
||
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | -0.004778 |
|
||
| 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.004849 |
|
||
| 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004473 |
|
||
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.006023 |
|
||
| 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | 0.003458 |
|
||
| 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.004592 |
|
||
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | 0.005814 |
|
||
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004045 |
|
||
| 8 2 3 2 | 1 3 1 1 | 31 29 | (-) 3317 | 0.003504 |
|
||
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.005814 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004143 |
|
||
| 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.003872 |
|
||
| 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.003796 |
|
||
| 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.004237 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005226 |
|
||
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.006366 |
|
||
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007918 |
|
||
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005047 |
|
||
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003778 |
|
||
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.003932 |
|
||
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005583 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.010808 |
|
||
| 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.003826 |
|
||
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | -0.004841 |
|
||
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | -0.004912 |
|
||
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | -0.007601 |
|
||
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.006953 |
|
||
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.005210 |
|
||
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | -0.004116 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.005432 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.003992 |
|
||
| 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.003815 |
|
||
| 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.003465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.003447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5849 % / 2.8140 %
|
||
|
||
||T1||/||T2|| : 5.3311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.943299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.046978 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.050068 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.099135 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.049317 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.045646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.196572
|
||
|
||
|
||
Printed all double excitations greater than 0.036873
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2362157164 6.4277566167
|
||
2 0.4740419677 12.8993381147
|
||
3 0.7203724082 19.6023303729
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.032343078742826
|
||
@@ 7 2 -108.794516827494064
|
||
@@ 7 3 -108.548186387025240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9004 %
|
||
|
||
Double Excitation Contribution : 6.0996 %
|
||
|
||
||T1||/||T2|| : 3.9236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.959574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.049650 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.078787 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.106135 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.127555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.193804
|
||
|
||
Printed all double excitations greater than 0.049395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2836 %
|
||
|
||
Double Excitation Contribution : 2.7164 %
|
||
|
||
||T1||/||T2|| : 5.9844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.956669 |
|
||
| 5 3 | 2 1 | 21 | | -0.200917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.033435 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.038025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.197265
|
||
|
||
Printed all double excitations greater than 0.032963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.2053 %
|
||
|
||
Double Excitation Contribution : 17.7947 %
|
||
|
||
||T1||/||T2|| : 2.1493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.185970 |
|
||
| 5 3 | 2 1 | 21 | | -0.189641 |
|
||
| 7 1 | 1 1 | 1 | | -0.840445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.191622 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.278414 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.090429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
Printed all single excitations greater than 0.181334
|
||
|
||
Printed all double excitations greater than 0.084367
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2005326242 5.4567702847
|
||
2 0.4274712649 11.6320848282
|
||
3 0.7028718800 19.1261167776
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.068026170957154
|
||
@@ 7 2 -108.841087530279879
|
||
@@ 7 3 -108.565686915172165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5242 % / 1.1516 %
|
||
|
||
||T1||/||T2|| : 7.6599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.979846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.029568 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.040833 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052020 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.026007 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198317
|
||
|
||
|
||
Printed all double excitations greater than 0.025890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1754 % / 0.5672 %
|
||
|
||
||T1||/||T2|| : 11.5607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.954915 |
|
||
| 5 3 | 2 1 | 21 | | -0.224778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003853 |
|
||
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008201 |
|
||
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008450 |
|
||
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008450 |
|
||
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.005016 |
|
||
| 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.004278 |
|
||
| 5 3 1 1 | 10 1 2 1 | 24 1 | (-) 24 | 0.003712 |
|
||
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003755 |
|
||
| 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.005968 |
|
||
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.006129 |
|
||
| 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | -0.005101 |
|
||
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.006204 |
|
||
| 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.003845 |
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 707 | 0.003578 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005048 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.014430 |
|
||
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004077 |
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004795 |
|
||
| 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.007021 |
|
||
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | 0.007785 |
|
||
| 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.006445 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.005051 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011919 |
|
||
| 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.004072 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.011263 |
|
||
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.011754 |
|
||
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.009139 |
|
||
| 5 1 1 3 | 5 3 1 1 | 5 20 | (-) 1088 | -0.005695 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.005432 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.010034 |
|
||
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004901 |
|
||
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006454 |
|
||
| 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.003815 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | 0.003628 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.004137 |
|
||
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.009873 |
|
||
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.010651 |
|
||
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.009241 |
|
||
| 5 1 1 3 | 10 8 2 1 | 24 25 | (-) 1392 | -0.004226 |
|
||
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.004433 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008631 |
|
||
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | -0.004884 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016850 |
|
||
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.003972 |
|
||
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | -0.004857 |
|
||
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | -0.003995 |
|
||
| 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.004649 |
|
||
| 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | -0.004157 |
|
||
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.004649 |
|
||
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | 0.004053 |
|
||
| 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.004712 |
|
||
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | -0.007301 |
|
||
| 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.003796 |
|
||
| 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.004237 |
|
||
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005047 |
|
||
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003778 |
|
||
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005226 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.011367 |
|
||
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004288 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011293 |
|
||
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | -0.004366 |
|
||
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.005814 |
|
||
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.004582 |
|
||
| 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.004623 |
|
||
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005047 |
|
||
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003778 |
|
||
| 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.003948 |
|
||
| 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.003672 |
|
||
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004778 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.007636 |
|
||
| 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | -0.007075 |
|
||
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.005587 |
|
||
| 7 2 1 2 | 6 1 1 1 | 6 27 | (+) 4132 | 0.003573 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | -0.004778 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | -0.005048 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.004039 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.009451 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.004849 |
|
||
| 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004473 |
|
||
| 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | 0.003486 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.006366 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.007500 |
|
||
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.006023 |
|
||
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008703 |
|
||
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.005641 |
|
||
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.006731 |
|
||
| 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003733 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.003972 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.004107 |
|
||
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.005103 |
|
||
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005423 |
|
||
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.003853 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007918 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.009237 |
|
||
| 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | -0.004306 |
|
||
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008067 |
|
||
| 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | -0.003551 |
|
||
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | -0.005814 |
|
||
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004045 |
|
||
| 5 2 3 2 | 14 7 1 1 | 33 33 | (-) 4399 | 0.003504 |
|
||
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.007153 |
|
||
| 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | 0.003458 |
|
||
| 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.004592 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004143 |
|
||
| 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.003872 |
|
||
| 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.003465 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.003992 |
|
||
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.010430 |
|
||
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.009314 |
|
||
| 8 1 1 2 | 3 9 1 1 | 3 23 | (+) 5799 | 0.004027 |
|
||
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.006953 |
|
||
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.003932 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.010808 |
|
||
| 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.003826 |
|
||
| 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.004837 |
|
||
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | -0.007601 |
|
||
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005583 |
|
||
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | -0.003535 |
|
||
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | -0.004841 |
|
||
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.004455 |
|
||
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | -0.004912 |
|
||
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.004732 |
|
||
| 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.003815 |
|
||
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.005210 |
|
||
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.009388 |
|
||
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | 0.004116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.003447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5849 % / 2.8140 %
|
||
|
||
||T1||/||T2|| : 5.3311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.943299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.046978 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.049317 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.099135 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.050068 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.045646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.196572
|
||
|
||
|
||
Printed all double excitations greater than 0.036873
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2420557837 6.5866729317
|
||
2 0.2709257043 7.3722634318
|
||
3 0.8799118892 23.9436204886
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.026503011447531
|
||
@@ 8 2 -108.997633090901644
|
||
@@ 8 3 -108.388646905965487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5526 %
|
||
|
||
Double Excitation Contribution : 2.4474 %
|
||
|
||
||T1||/||T2|| : 6.3134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.693212 |
|
||
| 7 2 | 1 1 | 7 | | 0.693218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.035215 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.032077 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.032075 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.035216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197537
|
||
|
||
Printed all double excitations greater than 0.031288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0353 %
|
||
|
||
Double Excitation Contribution : 2.9647 %
|
||
|
||
||T1||/||T2|| : 5.7210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.692434 |
|
||
| 7 2 | 1 1 | 7 | | 0.692428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.036960 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.036958 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.044450 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.044450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197013
|
||
|
||
Printed all double excitations greater than 0.034437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8736 %
|
||
|
||
Double Excitation Contribution : 8.1264 %
|
||
|
||
||T1||/||T2|| : 3.3624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.672638 |
|
||
| 7 2 | 2 1 | 8 | | 0.672675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.089308 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.104622 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.104622 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.089305 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.060760 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.060765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.191701
|
||
|
||
Printed all double excitations greater than 0.057014
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2001811294 5.4472056248
|
||
2 0.2388612302 6.4997447091
|
||
3 0.8749838040 23.8095204690
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.068377665749097
|
||
@@ 8 2 -109.029697564946375
|
||
@@ 8 3 -108.393574991160293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1734 % / 0.5241 %
|
||
|
||
||T1||/||T2|| : 11.9318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.697441 |
|
||
| 7 2 | 1 1 | 7 | | 0.697445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.017830 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.017830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199301
|
||
|
||
|
||
Printed all double excitations greater than 0.016703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2082 % / 0.7079 %
|
||
|
||
||T1||/||T2|| : 10.3999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.698526 |
|
||
| 7 2 | 1 1 | 7 | | -0.698517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.020605 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.020602 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.022061 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.022061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199082
|
||
|
||
|
||
Printed all double excitations greater than 0.019143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4303 % / 1.7126 %
|
||
|
||
||T1||/||T2|| : 6.7576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.691839 |
|
||
| 7 2 | 2 1 | 8 | | 0.691816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.039275 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.046945 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.046950 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.039271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.197845
|
||
|
||
|
||
Printed all double excitations greater than 0.029278
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2685587951914385
|
||
Iter. 1: Coupled cluster CCSD energy : -109.0471837125526946
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1320519352212841
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1377391106146462
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1443552763613098
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1464078877782526
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1469319446933071
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1470969715862793
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1471458365593179
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1471441294116858
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1471452516771024
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1471436462767599
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1471443490027582
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1471439763527371
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1471440052140593
|
||
Iter. 15: Coupled cluster CCSD energy : -109.1471440012804806
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.147144001280
|
||
Final 2-norm of the CC vector function: 9.50749513D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6748259918
|
||
|
||
Total RSTAR energy: -109.2685587952
|
||
|
||
Total CCSD energy: -109.1471440013
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
3 4.53969889D-01 4.21077219D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.31384850
|
||
2 0.37529533
|
||
3 0.45396989
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 4.210772D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3138485151 8.5402525294
|
||
2 0.3752940464 10.2122704884
|
||
3 0.4521748233 12.3043028464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.833295486133864
|
||
@@ 1 2 -108.771849954878618
|
||
@@ 1 3 -108.694969177998232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9796 %
|
||
|
||
Double Excitation Contribution : 99.0204 %
|
||
|
||
||T1||/||T2|| : 0.0995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.060412 |
|
||
| 2 2 | 2 1 | 28 | | 0.023247 |
|
||
| 3 3 | 1 1 | 34 | | -0.060412 |
|
||
| 3 3 | 2 1 | 35 | | 0.023247 |
|
||
| 5 5 | 1 1 | 41 | | 0.029896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.391583 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.391582 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.757480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.019795
|
||
|
||
Printed all double excitations greater than 0.199018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0257 %
|
||
|
||
Double Excitation Contribution : 99.9743 %
|
||
|
||
||T1||/||T2|| : 0.0160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | -0.011332 |
|
||
| 3 3 | 5 1 | 38 | | -0.011332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282722 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.565435 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282715 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282717 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.565434 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.003205
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6818 %
|
||
|
||
Double Excitation Contribution : 93.3182 %
|
||
|
||
||T1||/||T2|| : 0.2676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.170792 |
|
||
| 2 2 | 2 1 | 28 | | -0.060597 |
|
||
| 3 3 | 1 1 | 34 | | -0.170792 |
|
||
| 3 3 | 2 1 | 35 | | 0.060597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.538889 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.538883 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.322526 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.322514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9244
|
||
|
||
Printed all single excitations greater than 0.051698
|
||
|
||
Printed all double excitations greater than 0.193203
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5046852420 13.7331840255
|
||
2 0.5638094845 15.3420365031
|
||
3 0.6023977986 16.3920779438
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.642458759268351
|
||
@@ 1 2 -108.583334516812002
|
||
@@ 1 3 -108.544746202721186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7920 %
|
||
|
||
Double Excitation Contribution (+/-): 74.1467 % / 16.0614 %
|
||
|
||
||T1||/||T2|| : 0.3295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.149649 |
|
||
| 3 3 | 1 1 | 34 | | 0.149649 |
|
||
| 5 5 | 1 1 | 41 | | 0.205429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.201476 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.250385 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.201476 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.250385 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.798157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.062584
|
||
|
||
|
||
Printed all double excitations greater than 0.189956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.1500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9729 % / 47.8771 %
|
||
|
||
||T1||/||T2|| : 1.0233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.687110 |
|
||
| 5 5 | 2 1 | 42 | | -0.167077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.457172 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.457172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.143038
|
||
|
||
|
||
Printed all double excitations greater than 0.139786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4524 % / 4.7362 %
|
||
|
||
||T1||/||T2|| : 4.2747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.835410 |
|
||
| 5 5 | 1 1 | 41 | | 0.428755 |
|
||
| 5 5 | 2 1 | 42 | | -0.197057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.055399 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.055399 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.109651 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.109651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.194742
|
||
|
||
|
||
Printed all double excitations greater than 0.045557
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3897973743 10.6069261154
|
||
2 0.4979211934 13.5491248994
|
||
3 0.5239886864 14.2584574670
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.757346627008076
|
||
@@ 2 2 -108.649222807899150
|
||
@@ 2 3 -108.623155314891690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3646 %
|
||
|
||
Double Excitation Contribution : 65.6354 %
|
||
|
||
||T1||/||T2|| : 0.7236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.572013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.610096 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.184363 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.442813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.117243
|
||
|
||
Printed all double excitations greater than 0.162031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.4830 %
|
||
|
||
Double Excitation Contribution : 68.5170 %
|
||
|
||
||T1||/||T2|| : 0.6779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.552292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.606990 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.465796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
Printed all single excitations greater than 0.112219
|
||
|
||
Printed all double excitations greater than 0.165550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.7883 %
|
||
|
||
Double Excitation Contribution : 63.2117 %
|
||
|
||
||T1||/||T2|| : 0.7629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.595595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.441419 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.161801 |
|
||
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.180509 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.510513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9322
|
||
|
||
Printed all single excitations greater than 0.121307
|
||
|
||
Printed all double excitations greater than 0.159012
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3714688537 10.1081816991
|
||
2 0.3810297965 10.3683481871
|
||
3 0.4456710839 12.1273270954
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.775675147616681
|
||
@@ 2 2 -108.766114204814727
|
||
@@ 2 3 -108.701472917375327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1481 % / 13.2769 %
|
||
|
||
||T1||/||T2|| : 2.5395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.918481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.163002 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.274156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.186091
|
||
|
||
|
||
Printed all double excitations greater than 0.073280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9135 %
|
||
|
||
Double Excitation Contribution (+/-): 10.0913 % / 80.9952 %
|
||
|
||
||T1||/||T2|| : 0.3128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.129882 |
|
||
| 6 5 | 1 1 | 31 | | 0.255032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.619878 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.307362 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.605092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.059711
|
||
|
||
|
||
Printed all double excitations greater than 0.190879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.4873 %
|
||
|
||
Double Excitation Contribution (+/-): 31.1148 % / 34.3979 %
|
||
|
||
||T1||/||T2|| : 0.7255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.577105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.545769 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.442249 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.336620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.117452
|
||
|
||
|
||
Printed all double excitations greater than 0.161880
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3897969967 10.6069158418
|
||
2 0.4583287077 12.4717585596
|
||
3 0.4979208662 13.5491159953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.757347004554859
|
||
@@ 3 2 -108.688815293584739
|
||
@@ 3 3 -108.649223135118319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3641 %
|
||
|
||
Double Excitation Contribution : 65.6359 %
|
||
|
||
||T1||/||T2|| : 0.7236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.572009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.184367 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.610088 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.442829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.117242
|
||
|
||
Printed all double excitations greater than 0.162032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0556 %
|
||
|
||
Double Excitation Contribution : 99.9444 %
|
||
|
||
||T1||/||T2|| : 0.0236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.013501 |
|
||
| 1 3 | 8 1 | 25 | | -0.006387 |
|
||
| 3 1 | 5 2 | 12 | | 0.009887 |
|
||
| 4 2 | 1 1 | 15 | | 0.013497 |
|
||
| 4 2 | 2 1 | 16 | | 0.006387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.485718 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.485732 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485744 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.485719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.004717
|
||
|
||
Printed all double excitations greater than 0.199944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.4835 %
|
||
|
||
Double Excitation Contribution : 68.5165 %
|
||
|
||
||T1||/||T2|| : 0.6779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.552296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.465804 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.606978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
Printed all single excitations greater than 0.112220
|
||
|
||
Printed all double excitations greater than 0.165549
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3714688540 10.1081817069
|
||
2 0.3810297959 10.3683481720
|
||
3 0.4456710828 12.1273270661
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.775675147328286
|
||
@@ 3 2 -108.766114205368083
|
||
@@ 3 3 -108.701472918451373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1481 % / 13.2769 %
|
||
|
||
||T1||/||T2|| : 2.5395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.918481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.162995 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.274163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.186091
|
||
|
||
|
||
Printed all double excitations greater than 0.073280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9135 %
|
||
|
||
Double Excitation Contribution (+/-): 10.0913 % / 80.9953 %
|
||
|
||
||T1||/||T2|| : 0.3128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.129882 |
|
||
| 7 5 | 1 1 | 31 | | -0.255032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.619837 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.307362 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.605133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.059711
|
||
|
||
|
||
Printed all double excitations greater than 0.190879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.4873 %
|
||
|
||
Double Excitation Contribution (+/-): 31.1148 % / 34.3979 %
|
||
|
||
||T1||/||T2|| : 0.7255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.577105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.442290 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.545769 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.336580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.117452
|
||
|
||
|
||
Printed all double excitations greater than 0.161880
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3752937107 10.2122613543
|
||
2 0.4521761974 12.3043402381
|
||
3 0.4542304161 12.3602383716
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.771850290549224
|
||
@@ 4 2 -108.694967803877262
|
||
@@ 4 3 -108.692913585206142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0195 %
|
||
|
||
Double Excitation Contribution : 99.9805 %
|
||
|
||
||T1||/||T2|| : 0.0140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009866 |
|
||
| 3 2 | 5 1 | 11 | | 0.009866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492121 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492121 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492121 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.002790
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6750 %
|
||
|
||
Double Excitation Contribution : 96.3250 %
|
||
|
||
||T1||/||T2|| : 0.1953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.126667 |
|
||
| 2 3 | 2 1 | 15 | | -0.044933 |
|
||
| 3 2 | 1 1 | 7 | | 0.126667 |
|
||
| 3 2 | 2 1 | 8 | | -0.044933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.638837 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.638837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9232
|
||
|
||
Printed all single excitations greater than 0.038341
|
||
|
||
Printed all double excitations greater than 0.196291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8228 %
|
||
|
||
Double Excitation Contribution : 99.1772 %
|
||
|
||
||T1||/||T2|| : 0.0911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.059302 |
|
||
| 2 3 | 2 1 | 15 | | -0.021600 |
|
||
| 3 2 | 1 1 | 7 | | 0.059302 |
|
||
| 3 2 | 2 1 | 8 | | -0.021600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.660167 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.660167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.018141
|
||
|
||
Printed all double excitations greater than 0.199176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3121974152 8.4953238135
|
||
2 0.3719523394 10.1213380144
|
||
3 0.4732827109 12.8786776852
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.834946586111002
|
||
@@ 4 2 -108.775191661910995
|
||
@@ 4 3 -108.673861290419424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0692 % / 99.7029 %
|
||
|
||
||T1||/||T2|| : 0.0478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.030700 |
|
||
| 2 3 | 5 1 | 18 | | 0.009656 |
|
||
| 3 2 | 1 1 | 7 | | 0.030700 |
|
||
| 3 2 | 5 1 | 11 | | 0.009656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.491447 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.485585 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.491447 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.485585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.009547
|
||
|
||
|
||
Printed all double excitations greater than 0.199772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1607 % / 98.9961 %
|
||
|
||
||T1||/||T2|| : 0.0922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.061914 |
|
||
| 3 2 | 1 1 | 7 | | 0.061914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.497348 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.477438 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.497348 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.477438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.018366
|
||
|
||
|
||
Printed all double excitations greater than 0.199155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1307 %
|
||
|
||
Double Excitation Contribution (+/-): 7.3229 % / 82.5464 %
|
||
|
||
||T1||/||T2|| : 0.3357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.209375 |
|
||
| 2 3 | 2 1 | 15 | | -0.077624 |
|
||
| 3 2 | 1 1 | 7 | | -0.209375 |
|
||
| 3 2 | 2 1 | 8 | | 0.077624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.292774 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.396979 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.415171 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.396979 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.415171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9194
|
||
|
||
|
||
Printed all single excitations greater than 0.063658
|
||
|
||
|
||
Printed all double excitations greater than 0.189599
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2019748300 5.4960147008
|
||
2 0.3316272715 9.0240370993
|
||
3 0.5877790026 15.9942802697
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.945169171245681
|
||
@@ 5 2 -108.815516729781791
|
||
@@ 5 3 -108.559364998701440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3211 %
|
||
|
||
Double Excitation Contribution : 4.6789 %
|
||
|
||
||T1||/||T2|| : 4.5136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.685244 |
|
||
| 7 3 | 1 1 | 37 | | -0.685244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.048039 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.073107 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.073107 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.048039 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059281 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.059281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.195265
|
||
|
||
Printed all double excitations greater than 0.043262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5890 %
|
||
|
||
Double Excitation Contribution : 4.4110 %
|
||
|
||
||T1||/||T2|| : 4.6552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.625971 |
|
||
| 5 1 | 2 2 | 16 | | -0.213860 |
|
||
| 6 2 | 1 1 | 29 | | -0.502451 |
|
||
| 7 3 | 1 1 | 37 | | -0.502451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.050016 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.044773 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.043539 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.043539 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.044773 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.048820 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.048820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195539
|
||
|
||
Printed all double excitations greater than 0.042005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2334 %
|
||
|
||
Double Excitation Contribution : 6.7666 %
|
||
|
||
||T1||/||T2|| : 3.7119
|
||
|
||
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 | | 0.209869 |
|
||
| 5 1 | 1 2 | 15 | | 0.728110 |
|
||
| 5 1 | 2 2 | 16 | | 0.278000 |
|
||
| 6 2 | 1 1 | 29 | | 0.334655 |
|
||
| 7 3 | 1 1 | 37 | | 0.334655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.069459 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.057276 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.079037 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.079037 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.052771 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.068685 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.052771 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.068685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.193115
|
||
|
||
Printed all double excitations greater than 0.052025
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0610788993 1.6620413959
|
||
2 0.1267411837 3.4488030461
|
||
3 0.3561845015 9.6922733200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.086065101983422
|
||
@@ 5 2 -109.020402817534176
|
||
@@ 5 3 -108.790959499778012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.4144 %
|
||
|
||
||T1||/||T2|| : 13.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.693509 |
|
||
| 7 3 | 1 1 | 37 | | 0.693509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005686 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005686 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006312 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005948 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006609 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004446 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006312 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005948 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006609 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004446 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005438 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003061 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003583 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004286 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004680 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003328 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004512 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004626 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003205 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.007482 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003205 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003583 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003328 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004512 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004626 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003624 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003130 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009530 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005438 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008769 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003677 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008922 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003911 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.007482 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004286 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004680 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003061 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004371 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004371 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007639 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003691 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004801 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004801 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004822 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011647 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004800 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003442 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004097 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011647 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004097 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003635 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003958 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003158 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003188 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003517 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003561 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005037 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005064 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004289 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003215 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006822 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004219 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012097 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003296 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013344 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003654 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012097 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003215 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007990 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004219 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004355 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003676 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007639 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011647 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003517 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003561 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004801 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004822 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004097 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003691 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011647 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004800 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003442 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004097 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003958 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003158 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003635 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003188 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004801 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003215 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012097 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005037 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006822 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005064 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004289 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003215 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007990 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004219 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013344 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012097 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003296 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004219 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003654 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004355 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003676 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009530 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008769 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003677 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008922 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003911 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003624 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199420
|
||
|
||
|
||
Printed all double excitations greater than 0.003045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0890 % / 0.5938 %
|
||
|
||
||T1||/||T2|| : 12.0601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.697246 |
|
||
| 7 3 | 1 1 | 37 | | 0.697246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.019701 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.019701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199316
|
||
|
||
|
||
Printed all double excitations greater than 0.016527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1917 % / 0.9797 %
|
||
|
||
||T1||/||T2|| : 9.1853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.942256 |
|
||
| 5 1 | 2 2 | 16 | | -0.274573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034329 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198825
|
||
|
||
|
||
Printed all double excitations greater than 0.021646
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2018778513 5.4933757760
|
||
2 0.4071178521 11.0782402926
|
||
3 0.6181085521 16.8195892954
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.945266149949958
|
||
@@ 6 2 -108.740026149166866
|
||
@@ 6 3 -108.529035449152872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5014 %
|
||
|
||
Double Excitation Contribution : 5.4986 %
|
||
|
||
||T1||/||T2|| : 4.1457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.963700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063577 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.123293 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.071746 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.049501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194424
|
||
|
||
Printed all double excitations greater than 0.046898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8910 %
|
||
|
||
Double Excitation Contribution : 4.1090 %
|
||
|
||
||T1||/||T2|| : 4.8308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.942483 |
|
||
| 5 2 | 2 1 | 18 | | -0.225002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.041805 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.062848 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.040658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.195848
|
||
|
||
Printed all double excitations greater than 0.040541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.9227 %
|
||
|
||
Double Excitation Contribution : 47.0773 %
|
||
|
||
||T1||/||T2|| : 1.0603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.694367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.501730 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181739 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.338316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
Printed all single excitations greater than 0.145496
|
||
|
||
Printed all double excitations greater than 0.137226
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1579986965 4.2993632343
|
||
2 0.3583530925 9.7512836831
|
||
3 0.6248241868 17.0023310094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.989145304810890
|
||
@@ 6 2 -108.788790908769315
|
||
@@ 6 3 -108.522319814527336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1797 % / 1.0378 %
|
||
|
||
||T1||/||T2|| : 9.0078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.982230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029385 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.042819 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.026966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1199 % / 0.8086 %
|
||
|
||
||T1||/||T2|| : 10.3294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.948653 |
|
||
| 5 2 | 2 1 | 18 | | -0.248225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.019392 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.024640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.7219 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1290 % / 20.1491 %
|
||
|
||
||T1||/||T2|| : 1.9235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.863042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.180459 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.122473 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.094858 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.341736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.177451
|
||
|
||
|
||
Printed all double excitations greater than 0.092256
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2018778513 5.4933757760
|
||
2 0.4071178521 11.0782402926
|
||
3 0.6181085521 16.8195892954
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.945266149949958
|
||
@@ 7 2 -108.740026149166880
|
||
@@ 7 3 -108.529035449152872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5014 %
|
||
|
||
Double Excitation Contribution : 5.4986 %
|
||
|
||
||T1||/||T2|| : 4.1457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.963700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063577 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.071746 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.123293 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194424
|
||
|
||
Printed all double excitations greater than 0.046898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8910 %
|
||
|
||
Double Excitation Contribution : 4.1090 %
|
||
|
||
||T1||/||T2|| : 4.8308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.942483 |
|
||
| 5 3 | 2 1 | 21 | | -0.225002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.041805 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.062848 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.040658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.195848
|
||
|
||
Printed all double excitations greater than 0.040541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.9227 %
|
||
|
||
Double Excitation Contribution : 47.0773 %
|
||
|
||
||T1||/||T2|| : 1.0603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.694367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181739 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.501730 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.338316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
Printed all single excitations greater than 0.145496
|
||
|
||
Printed all double excitations greater than 0.137226
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1579986965 4.2993632343
|
||
2 0.3583530925 9.7512836831
|
||
3 0.6248241868 17.0023310094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.989145304810890
|
||
@@ 7 2 -108.788790908769315
|
||
@@ 7 3 -108.522319814527336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1797 % / 1.0378 %
|
||
|
||
||T1||/||T2|| : 9.0078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.982230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.042819 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.026966 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1199 % / 0.8086 %
|
||
|
||
||T1||/||T2|| : 10.3294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.948653 |
|
||
| 5 3 | 2 1 | 21 | | -0.248225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.019392 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.024640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.7219 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1290 % / 20.1491 %
|
||
|
||
||T1||/||T2|| : 1.9235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.863042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.094858 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.122473 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.180459 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.341736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.177451
|
||
|
||
|
||
Printed all double excitations greater than 0.092256
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1794347152 4.8826669772
|
||
2 0.2019749151 5.4960170159
|
||
3 0.8237855350 22.4163446987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.967709286033283
|
||
@@ 8 2 -108.945169086167766
|
||
@@ 8 3 -108.323358466310339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8109 %
|
||
|
||
Double Excitation Contribution : 3.1891 %
|
||
|
||
||T1||/||T2|| : 5.5097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.689972 |
|
||
| 7 2 | 1 1 | 7 | | 0.689972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.037768 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.037768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.196785
|
||
|
||
Printed all double excitations greater than 0.035716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3211 %
|
||
|
||
Double Excitation Contribution : 4.6789 %
|
||
|
||
||T1||/||T2|| : 4.5136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.685244 |
|
||
| 7 2 | 1 1 | 7 | | 0.685244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.059280 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.059280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195265
|
||
|
||
Printed all double excitations greater than 0.043261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1391 %
|
||
|
||
Double Excitation Contribution : 19.8609 %
|
||
|
||
||T1||/||T2|| : 2.0087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.626677 |
|
||
| 7 2 | 2 1 | 8 | | 0.626695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.116299 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.130266 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.130268 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.116296 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.089425 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.089427 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.119104 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.150359 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.150356 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.119101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.179041
|
||
|
||
Printed all double excitations greater than 0.089131
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1267409460 3.4487965765
|
||
2 0.1652834008 4.4975901235
|
||
3 0.7342843938 19.9808947593
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.020403055290728
|
||
@@ 8 2 -108.981860600452620
|
||
@@ 8 3 -108.412859607470409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0890 % / 0.5938 %
|
||
|
||
||T1||/||T2|| : 12.0599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.697245 |
|
||
| 7 2 | 1 1 | 7 | | 0.697245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005752 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005752 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006713 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005945 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006713 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005945 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007140 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004406 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007140 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004406 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.009884 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007078 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.016134 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008763 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004043 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004202 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007050 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007050 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004202 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.016134 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008763 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004043 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.009884 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007078 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.004098 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.004098 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007305 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011859 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003791 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003486 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004156 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004163 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003667 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004879 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003495 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003933 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003536 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004188 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.004040 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004119 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004158 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006732 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005538 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013833 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003714 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003568 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012020 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004197 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003318 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003341 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005249 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003353 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004023 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004232 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004198 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003655 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007305 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003667 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004188 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004156 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004879 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003495 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011859 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004163 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003536 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003933 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003791 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003486 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.004040 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006732 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004119 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004158 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003568 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003318 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003341 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005538 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004023 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013833 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004197 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005249 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003353 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012020 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004232 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003714 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004198 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003655 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005488 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006267 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006549 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003634 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005405 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.010642 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006382 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004820 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008782 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006925 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004196 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005085 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004180 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004284 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005488 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006267 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.010642 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006382 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004820 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003634 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006549 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006925 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004196 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005085 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004180 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004284 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008782 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199316
|
||
|
||
|
||
Printed all double excitations greater than 0.003305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1054 % / 0.9987 %
|
||
|
||
||T1||/||T2|| : 9.4644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.697245 |
|
||
| 7 2 | 1 1 | 7 | | -0.697245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.021294 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.021294 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.029484 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.029484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.021015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6638 % / 95.9689 %
|
||
|
||
||T1||/||T2|| : 0.1867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.062942 |
|
||
| 6 3 | 2 1 | 16 | | -0.046975 |
|
||
| 7 2 | 2 1 | 8 | | -0.046978 |
|
||
| 8 1 | 1 2 | 4 | | -0.154597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.672500 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.672497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.036701
|
||
|
||
|
||
Printed all double excitations greater than 0.196604
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1471440012804806
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2086876513945839
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1912722155287980
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1932641217715201
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1940981998883302
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1944816781480228
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1947211043127623
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1948060991151976
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1948153860068942
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1948179523767948
|
||
Iter. 10: Coupled cluster CC3 energy : -109.1948172537321113
|
||
Iter. 11: Coupled cluster CC3 energy : -109.1948181133786733
|
||
Iter. 12: Coupled cluster CC3 energy : -109.1948182256836475
|
||
Iter. 13: Coupled cluster CC3 energy : -109.1948184679938691
|
||
Iter. 14: Coupled cluster CC3 energy : -109.1948185588393443
|
||
Iter. 15: Coupled cluster CC3 energy : -109.1948185880731614
|
||
Iter. 16: Coupled cluster CC3 energy : -109.1948185934862039
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.194818593486
|
||
Final 2-norm of the CC vector function: 2.58389602D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6748259918
|
||
|
||
Total RSTAR energy: -109.1471440013
|
||
|
||
Total CC3 energy: -109.1948185935
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
3 3.85578311D-01 1.41024999D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.24080229
|
||
2 0.31206225
|
||
3 0.38557831
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00141025
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.452175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2408022867 6.5525635424
|
||
2 0.3120622542 8.4916458978
|
||
3 0.3717551541 10.1159723290
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.954016306773269
|
||
@@ 1 2 -108.882756339238156
|
||
@@ 1 3 -108.823063439432005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6894 %
|
||
|
||
Double Excitation Contribution : 99.3106 %
|
||
|
||
||T1||/||T2|| : 0.0833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.016951 |
|
||
| 2 2 | 1 1 | 27 | | -0.051310 |
|
||
| 2 2 | 2 1 | 28 | | 0.020218 |
|
||
| 3 3 | 1 1 | 34 | | -0.051310 |
|
||
| 3 3 | 2 1 | 35 | | 0.020218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.389211 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.389211 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.755254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.016605
|
||
|
||
Printed all double excitations greater than 0.199309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0245 %
|
||
|
||
Double Excitation Contribution : 99.9755 %
|
||
|
||
||T1||/||T2|| : 0.0156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | -0.011063 |
|
||
| 3 3 | 5 1 | 38 | | -0.011063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282531 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.565077 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282531 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282537 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.565086 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.003129
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3627 %
|
||
|
||
Double Excitation Contribution : 99.6373 %
|
||
|
||
||T1||/||T2|| : 0.0603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.036599 |
|
||
| 2 2 | 2 1 | 28 | | 0.016510 |
|
||
| 3 3 | 1 1 | 34 | | 0.036607 |
|
||
| 3 3 | 2 1 | 35 | | -0.016513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.281466 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281527 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.587925 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.587819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9235
|
||
|
||
Printed all single excitations greater than 0.012045
|
||
|
||
Printed all double excitations greater than 0.199637
|
||
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= 0.371755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243449 6.624578
|
||
2 0.314440 8.556334
|
||
3 0.375041 10.205397
|
||
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= 0.375041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243346 6.621786
|
||
2 0.314345 8.553769
|
||
3 0.374913 10.201905
|
||
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= 0.374913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243350 6.621895
|
||
2 0.314349 8.553869
|
||
3 0.374918 10.202040
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.819900520248183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7013 %
|
||
|
||
Double Excitation Contribution : 99.2987 %
|
||
|
||
||T1||/||T2|| : 0.0840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.051771 |
|
||
| 2 2 | 2 1 | 28 | | 0.020356 |
|
||
| 3 3 | 1 1 | 34 | | -0.051771 |
|
||
| 3 3 | 2 1 | 35 | | 0.020356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.389355 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.389355 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.755058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9378
|
||
|
||
Printed all single excitations greater than 0.016749
|
||
|
||
Printed all double excitations greater than 0.199297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0245 %
|
||
|
||
Double Excitation Contribution : 99.9755 %
|
||
|
||
||T1||/||T2|| : 0.0157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | -0.011075 |
|
||
| 3 3 | 5 1 | 38 | | -0.011075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282528 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.565052 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282528 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282528 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.565051 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.003133
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3677 %
|
||
|
||
Double Excitation Contribution : 99.6323 %
|
||
|
||
||T1||/||T2|| : 0.0608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.037038 |
|
||
| 2 2 | 2 1 | 28 | | 0.016453 |
|
||
| 3 3 | 1 1 | 34 | | 0.037035 |
|
||
| 3 3 | 2 1 | 35 | | -0.016452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.278132 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.278112 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.591799 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.591836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9265
|
||
|
||
Printed all single excitations greater than 0.012128
|
||
|
||
Printed all double excitations greater than 0.199632
|
||
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= 0.314349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245238 6.673261
|
||
2 0.316057 8.600346
|
||
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= 0.316057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245187 6.671867
|
||
2 0.316010 8.599064
|
||
|
||
Converged root to diff. 0.000047 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.878808783794383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7094 %
|
||
|
||
Double Excitation Contribution : 99.2906 %
|
||
|
||
||T1||/||T2|| : 0.0845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.052076 |
|
||
| 2 2 | 2 1 | 28 | | 0.020455 |
|
||
| 3 3 | 1 1 | 34 | | -0.052076 |
|
||
| 3 3 | 2 1 | 35 | | 0.020455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.389466 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.389466 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.754930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9378
|
||
|
||
Printed all single excitations greater than 0.016845
|
||
|
||
Printed all double excitations greater than 0.199289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0246 %
|
||
|
||
Double Excitation Contribution : 99.9754 %
|
||
|
||
||T1||/||T2|| : 0.0157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | -0.011082 |
|
||
| 3 3 | 5 1 | 38 | | -0.011082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282519 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.565037 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282519 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282520 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.565037 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.003134
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.245187
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247306 6.729525
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247245 6.727873
|
||
|
||
Converged root to diff. 0.000061 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.947573807010500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7187 %
|
||
|
||
Double Excitation Contribution : 99.2813 %
|
||
|
||
||T1||/||T2|| : 0.0851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.052424 |
|
||
| 2 2 | 2 1 | 28 | | 0.020567 |
|
||
| 3 3 | 1 1 | 34 | | -0.052424 |
|
||
| 3 3 | 2 1 | 35 | | 0.020567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.389596 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.389596 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.754776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.016955
|
||
|
||
Printed all double excitations greater than 0.199280
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.602398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4083538197 11.1118726827
|
||
2 0.4740720090 12.9001555795
|
||
3 0.5833640422 15.8741430867
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.786464773741486
|
||
@@ 1 2 -108.720746584508120
|
||
@@ 1 3 -108.611454551282051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6865 %
|
||
|
||
Double Excitation Contribution (+/-): 78.4641 % / 18.8494 %
|
||
|
||
||T1||/||T2|| : 0.1662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.040770 |
|
||
| 3 3 | 1 1 | 34 | | 0.040770 |
|
||
| 5 5 | 1 1 | 41 | | 0.139212 |
|
||
| 5 5 | 2 1 | 42 | | -0.037361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.221823 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.272069 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.221823 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.272069 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.810917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.032781
|
||
|
||
|
||
Printed all double excitations greater than 0.197295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.5793 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0472 % / 85.3734 %
|
||
|
||
||T1||/||T2|| : 0.3964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.349143 |
|
||
| 5 5 | 2 1 | 42 | | -0.077102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.617542 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.617542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
|
||
Printed all single excitations greater than 0.073700
|
||
|
||
|
||
Printed all double excitations greater than 0.185925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0340 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2814 % / 5.6845 %
|
||
|
||
||T1||/||T2|| : 3.6545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.803071 |
|
||
| 5 5 | 1 1 | 41 | | 0.457217 |
|
||
| 5 5 | 2 1 | 42 | | -0.213788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.128154 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.128154 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.082172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.192908
|
||
|
||
|
||
Printed all double excitations greater than 0.052786
|
||
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= 0.583364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409317 11.138086
|
||
2 0.474864 12.921711
|
||
3 0.583649 15.881894
|
||
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= 0.583649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409304 11.137716
|
||
2 0.474853 12.921418
|
||
3 0.583647 15.881850
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.611171312376655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7177 %
|
||
|
||
Double Excitation Contribution (+/-): 78.4423 % / 18.8400 %
|
||
|
||
||T1||/||T2|| : 0.1671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.041826 |
|
||
| 3 3 | 1 1 | 34 | | 0.041826 |
|
||
| 5 5 | 1 1 | 41 | | 0.139569 |
|
||
| 5 5 | 2 1 | 42 | | -0.037444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.221757 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.272007 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.221757 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.272007 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.810829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.032971
|
||
|
||
|
||
Printed all double excitations greater than 0.197264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6638 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0426 % / 85.2936 %
|
||
|
||
||T1||/||T2|| : 0.3978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.350284 |
|
||
| 5 5 | 2 1 | 42 | | -0.077425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.617183 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.617183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
|
||
Printed all single excitations greater than 0.073929
|
||
|
||
|
||
Printed all double excitations greater than 0.185835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1172 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2561 % / 5.6266 %
|
||
|
||
||T1||/||T2|| : 3.6782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.802789 |
|
||
| 5 5 | 1 1 | 41 | | 0.458597 |
|
||
| 5 5 | 2 1 | 42 | | -0.213922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.127080 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.127080 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.081483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.192995
|
||
|
||
|
||
Printed all double excitations greater than 0.052470
|
||
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= 0.474853
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414496 11.279021
|
||
2 0.479147 13.038257
|
||
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= 0.479147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414301 11.273692
|
||
2 0.478989 13.033942
|
||
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= 0.478989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414307 11.273878
|
||
2 0.478994 13.034089
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.715824639124563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8912 %
|
||
|
||
Double Excitation Contribution (+/-): 78.3247 % / 18.7841 %
|
||
|
||
||T1||/||T2|| : 0.1725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.047328 |
|
||
| 3 3 | 1 1 | 34 | | 0.047328 |
|
||
| 5 5 | 1 1 | 41 | | 0.141533 |
|
||
| 5 5 | 2 1 | 42 | | -0.037847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.221422 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.271646 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.221422 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.271646 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.810346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.034007
|
||
|
||
|
||
Printed all double excitations greater than 0.197088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.1743 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0186 % / 84.8071 %
|
||
|
||
||T1||/||T2|| : 0.4064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.357070 |
|
||
| 5 5 | 2 1 | 42 | | -0.079215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.615092 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.615092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
|
||
Printed all single excitations greater than 0.075297
|
||
|
||
|
||
Printed all double excitations greater than 0.185284
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417180 11.352056
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417056 11.348674
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417061 11.348811
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.777757432224263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9926 %
|
||
|
||
Double Excitation Contribution (+/-): 78.2499 % / 18.7575 %
|
||
|
||
||T1||/||T2|| : 0.1756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.050301 |
|
||
| 3 3 | 1 1 | 34 | | 0.050301 |
|
||
| 5 5 | 1 1 | 41 | | 0.142666 |
|
||
| 5 5 | 2 1 | 42 | | -0.038084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.221236 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.271445 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.221236 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.271445 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.810018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.034599
|
||
|
||
|
||
Printed all double excitations greater than 0.196985
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3073750535 8.3641006775
|
||
2 0.3664995001 9.9729587093
|
||
3 0.4122924105 11.2190471894
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.887443539980325
|
||
@@ 2 2 -108.828319093411693
|
||
@@ 2 3 -108.782526182968624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.0027 %
|
||
|
||
Double Excitation Contribution : 87.9973 %
|
||
|
||
||T1||/||T2|| : 0.3693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.333431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.684715 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211829 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.558732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.069290
|
||
|
||
Printed all double excitations greater than 0.187614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0415 %
|
||
|
||
Double Excitation Contribution : 99.9585 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | -0.011093 |
|
||
| 1 2 | 8 1 | 22 | | -0.005597 |
|
||
| 2 1 | 5 2 | 12 | | -0.009680 |
|
||
| 4 3 | 1 1 | 28 | | -0.011093 |
|
||
| 4 3 | 2 1 | 29 | | -0.005598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490367 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490378 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.490374 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.490378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.004077
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0641 %
|
||
|
||
Double Excitation Contribution : 96.9359 %
|
||
|
||
||T1||/||T2|| : 0.1778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.039488 |
|
||
| 6 5 | 1 1 | 31 | | 0.163902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.399261 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.822110 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.265348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.035009
|
||
|
||
Printed all double excitations greater than 0.196912
|
||
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= 0.412292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312417 8.501297
|
||
2 0.371547 10.110300
|
||
3 0.417306 11.355472
|
||
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= 0.417306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312208 8.495599
|
||
2 0.371330 10.104416
|
||
3 0.417091 11.349612
|
||
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= 0.417091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312217 8.495861
|
||
2 0.371340 10.104670
|
||
3 0.417100 11.349858
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.777718964645018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6205 %
|
||
|
||
Double Excitation Contribution : 87.3795 %
|
||
|
||
||T1||/||T2|| : 0.3800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.342130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.683120 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210743 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.555830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.071051
|
||
|
||
Printed all double excitations greater than 0.186954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0421 %
|
||
|
||
Double Excitation Contribution : 99.9579 %
|
||
|
||
||T1||/||T2|| : 0.0205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | -0.011195 |
|
||
| 1 2 | 8 1 | 22 | | -0.005635 |
|
||
| 2 1 | 5 2 | 12 | | -0.009693 |
|
||
| 4 3 | 1 1 | 28 | | -0.011195 |
|
||
| 4 3 | 2 1 | 29 | | -0.005635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490181 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490181 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.490181 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.490181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.004104
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4011 %
|
||
|
||
Double Excitation Contribution : 96.5989 %
|
||
|
||
||T1||/||T2|| : 0.1876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.039838 |
|
||
| 6 5 | 1 1 | 31 | | 0.173372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.392518 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.821204 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.270532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.036884
|
||
|
||
Printed all double excitations greater than 0.196569
|
||
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= 0.371340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314131 8.547950
|
||
2 0.373277 10.157396
|
||
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= 0.373277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314054 8.545848
|
||
2 0.373197 10.155196
|
||
|
||
Converged root to diff. 0.000081 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.821622005188885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.8648 %
|
||
|
||
Double Excitation Contribution : 87.1352 %
|
||
|
||
||T1||/||T2|| : 0.3842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.345512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.682442 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210331 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.554698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.071735
|
||
|
||
Printed all double excitations greater than 0.186692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0424 %
|
||
|
||
Double Excitation Contribution : 99.9576 %
|
||
|
||
||T1||/||T2|| : 0.0206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | -0.011243 |
|
||
| 1 2 | 8 1 | 22 | | -0.005648 |
|
||
| 2 1 | 5 2 | 12 | | -0.009699 |
|
||
| 4 3 | 1 1 | 28 | | -0.011243 |
|
||
| 4 3 | 2 1 | 29 | | -0.005648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490109 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490109 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.490109 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.490109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.004116
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316428 8.610433
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316336 8.607937
|
||
|
||
Converged root to diff. 0.000092 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.878482710865654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1715 %
|
||
|
||
Double Excitation Contribution : 86.8285 %
|
||
|
||
||T1||/||T2|| : 0.3895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.349712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.681682 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.209829 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.553180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.072585
|
||
|
||
Printed all double excitations greater than 0.186364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.445671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2864152457 7.7937552953
|
||
2 0.3170630838 8.6277253925
|
||
3 0.3843269595 10.4580685576
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.908403347751090
|
||
@@ 2 2 -108.877755509670891
|
||
@@ 2 3 -108.810491633971466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2293 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7996 % / 87.9711 %
|
||
|
||
||T1||/||T2|| : 0.1827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.105537 |
|
||
| 2 1 | 2 2 | 9 | | -0.046488 |
|
||
| 6 5 | 1 1 | 31 | | -0.132499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.610575 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.285992 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.667327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.035940
|
||
|
||
|
||
Printed all double excitations greater than 0.196744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.3111 %
|
||
|
||
Double Excitation Contribution (+/-): 22.1131 % / 40.5758 %
|
||
|
||
||T1||/||T2|| : 0.7715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.602945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.190388 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.460487 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.505512 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.298380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.122166
|
||
|
||
|
||
Printed all double excitations greater than 0.158353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.6810 %
|
||
|
||
Double Excitation Contribution (+/-): 4.6709 % / 47.6480 %
|
||
|
||
||T1||/||T2|| : 0.9546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.676918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.348213 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.207846 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.154149 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.546861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.138103
|
||
|
||
|
||
Printed all double excitations greater than 0.144664
|
||
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= 0.384327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289203 7.869622
|
||
2 0.319975 8.706969
|
||
3 0.343974 9.360002
|
||
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= 0.343974
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290955 7.917299
|
||
2 0.321785 8.756223
|
||
3 0.345727 9.407697
|
||
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= 0.345727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290880 7.915255
|
||
2 0.321735 8.754853
|
||
3 0.345652 9.405661
|
||
|
||
Converged root to diff. 0.000075 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.849166891365186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1676 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7433 % / 88.0891 %
|
||
|
||
||T1||/||T2|| : 0.1809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.107071 |
|
||
| 2 1 | 2 2 | 9 | | -0.046584 |
|
||
| 6 5 | 1 1 | 31 | | -0.128722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.610552 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.285078 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.035596
|
||
|
||
|
||
Printed all double excitations greater than 0.196807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.0035 %
|
||
|
||
Double Excitation Contribution (+/-): 21.0022 % / 38.9943 %
|
||
|
||
||T1||/||T2|| : 0.8166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.624297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.193085 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.448636 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.495822 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.286951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.126497
|
||
|
||
|
||
Printed all double excitations greater than 0.154915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1526 % / 99.6082 %
|
||
|
||
||T1||/||T2|| : 0.0490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | 0.029445 |
|
||
| 1 2 | 8 1 | 22 | | 0.010201 |
|
||
| 2 1 | 5 2 | 12 | | -0.018784 |
|
||
| 4 3 | 1 1 | 28 | | 0.029445 |
|
||
| 4 3 | 2 1 | 29 | | 0.010201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.490553 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490552 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.490546 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.490551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.009781
|
||
|
||
|
||
Printed all double excitations greater than 0.199761
|
||
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= 0.321735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291896 7.942894
|
||
2 0.322748 8.782429
|
||
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= 0.322748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291853 7.941735
|
||
2 0.322720 8.781662
|
||
|
||
Converged root to diff. 0.000028 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.872098445403338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1534 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7360 % / 88.1106 %
|
||
|
||
||T1||/||T2|| : 0.1804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.107403 |
|
||
| 2 1 | 2 2 | 9 | | -0.046607 |
|
||
| 6 5 | 1 1 | 31 | | -0.127852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.610600 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.284961 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.035516
|
||
|
||
|
||
Printed all double excitations greater than 0.196821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.5822 %
|
||
|
||
Double Excitation Contribution (+/-): 20.7647 % / 38.6531 %
|
||
|
||
||T1||/||T2|| : 0.8264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.628791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.193694 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.446062 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.493666 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.284475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.127408
|
||
|
||
|
||
Printed all double excitations greater than 0.154166
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291853
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293131 7.976497
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.293131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293079 7.975072
|
||
|
||
Converged root to diff. 0.000052 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.901740069480397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1355 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7332 % / 88.1313 %
|
||
|
||
||T1||/||T2|| : 0.1799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.107816 |
|
||
| 2 1 | 2 2 | 9 | | -0.046634 |
|
||
| 6 5 | 1 1 | 31 | | -0.126750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.610679 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.284920 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.035415
|
||
|
||
|
||
Printed all double excitations greater than 0.196840
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.497921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3086014796 8.3974734278
|
||
2 0.3677229636 10.0062508441
|
||
3 0.4135081121 11.2521281132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.886217113934421
|
||
@@ 3 2 -108.827095629930795
|
||
@@ 3 3 -108.781310481353017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1562 %
|
||
|
||
Double Excitation Contribution : 87.8438 %
|
||
|
||
||T1||/||T2|| : 0.3720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.335614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211534 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.684316 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.558030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.069731
|
||
|
||
Printed all double excitations greater than 0.187450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0417 %
|
||
|
||
Double Excitation Contribution : 99.9583 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.011120 |
|
||
| 1 3 | 8 1 | 25 | | -0.005607 |
|
||
| 3 1 | 5 2 | 12 | | 0.009684 |
|
||
| 4 2 | 1 1 | 15 | | 0.011120 |
|
||
| 4 2 | 2 1 | 16 | | 0.005607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490324 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490324 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490324 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.490324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.004084
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1465 %
|
||
|
||
Double Excitation Contribution : 96.8535 %
|
||
|
||
||T1||/||T2|| : 0.1802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.039627 |
|
||
| 7 5 | 1 1 | 31 | | 0.166237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.397584 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.266632 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.821902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.035477
|
||
|
||
Printed all double excitations greater than 0.196828
|
||
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= 0.413508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312365 8.499886
|
||
2 0.371494 10.108875
|
||
3 0.417254 11.354056
|
||
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= 0.417254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312208 8.495610
|
||
2 0.371333 10.104477
|
||
3 0.417095 11.349723
|
||
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= 0.417095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312215 8.495804
|
||
2 0.371340 10.104665
|
||
3 0.417101 11.349905
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.777717248367736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6225 %
|
||
|
||
Double Excitation Contribution : 87.3775 %
|
||
|
||
||T1||/||T2|| : 0.3801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.342158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210729 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.683101 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.555833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.071056
|
||
|
||
Printed all double excitations greater than 0.186952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0421 %
|
||
|
||
Double Excitation Contribution : 99.9579 %
|
||
|
||
||T1||/||T2|| : 0.0205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.011196 |
|
||
| 1 3 | 8 1 | 25 | | -0.005635 |
|
||
| 3 1 | 5 2 | 12 | | 0.009693 |
|
||
| 4 2 | 1 1 | 15 | | 0.011196 |
|
||
| 4 2 | 2 1 | 16 | | 0.005635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490182 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490182 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490182 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.490182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.004104
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4031 %
|
||
|
||
Double Excitation Contribution : 96.5969 %
|
||
|
||
||T1||/||T2|| : 0.1877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.039860 |
|
||
| 7 5 | 1 1 | 31 | | 0.173421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.392446 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.270555 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.821206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.036895
|
||
|
||
Printed all double excitations greater than 0.196567
|
||
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= 0.371340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314131 8.547953
|
||
2 0.373277 10.157396
|
||
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= 0.373277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314054 8.545850
|
||
2 0.373197 10.155196
|
||
|
||
Converged root to diff. 0.000081 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.821622003690294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.8648 %
|
||
|
||
Double Excitation Contribution : 87.1352 %
|
||
|
||
||T1||/||T2|| : 0.3842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.345513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210332 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.682442 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.554698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.071735
|
||
|
||
Printed all double excitations greater than 0.186692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0424 %
|
||
|
||
Double Excitation Contribution : 99.9576 %
|
||
|
||
||T1||/||T2|| : 0.0206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.011243 |
|
||
| 1 3 | 8 1 | 25 | | -0.005648 |
|
||
| 3 1 | 5 2 | 12 | | 0.009699 |
|
||
| 4 2 | 1 1 | 15 | | 0.011243 |
|
||
| 4 2 | 2 1 | 16 | | 0.005648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490109 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490109 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490109 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.490109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.004116
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316428 8.610433
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316336 8.607937
|
||
|
||
Converged root to diff. 0.000092 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.878482711417689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1715 %
|
||
|
||
Double Excitation Contribution : 86.8285 %
|
||
|
||
||T1||/||T2|| : 0.3895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.349712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.209829 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.681682 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.553180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.072585
|
||
|
||
Printed all double excitations greater than 0.186364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.445671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2864152425 7.7937552068
|
||
2 0.3170630827 8.6277253613
|
||
3 0.3843270504 10.4580710297
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.908403351001525
|
||
@@ 3 2 -108.877755510816073
|
||
@@ 3 3 -108.810491543124243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2293 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7996 % / 87.9711 %
|
||
|
||
||T1||/||T2|| : 0.1827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.105537 |
|
||
| 3 1 | 2 2 | 9 | | 0.046488 |
|
||
| 7 5 | 1 1 | 31 | | 0.132499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.610561 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.285992 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.667341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.035940
|
||
|
||
|
||
Printed all double excitations greater than 0.196744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.3111 %
|
||
|
||
Double Excitation Contribution (+/-): 22.1131 % / 40.5758 %
|
||
|
||
||T1||/||T2|| : 0.7715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.602945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.505535 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.190365 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.460487 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.298357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.122166
|
||
|
||
|
||
Printed all double excitations greater than 0.158353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.6810 %
|
||
|
||
Double Excitation Contribution (+/-): 4.6709 % / 47.6481 %
|
||
|
||
||T1||/||T2|| : 0.9546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.676917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.153975 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.348038 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.207845 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.547035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.138103
|
||
|
||
|
||
Printed all double excitations greater than 0.144664
|
||
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= 0.384327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289203 7.869619
|
||
2 0.319975 8.706971
|
||
3 0.386591 10.519687
|
||
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= 0.386591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289103 7.866897
|
||
2 0.319881 8.704401
|
||
3 0.386530 10.518029
|
||
|
||
Converged root to diff. 0.000061 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.808288128643397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1907 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7687 % / 88.0406 %
|
||
|
||
||T1||/||T2|| : 0.1815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.106473 |
|
||
| 3 1 | 2 2 | 9 | | 0.046542 |
|
||
| 7 5 | 1 1 | 31 | | 0.130173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.610575 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.285495 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.667805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.035725
|
||
|
||
|
||
Printed all double excitations greater than 0.196783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.8998 %
|
||
|
||
Double Excitation Contribution (+/-): 21.4591 % / 39.6412 %
|
||
|
||
||T1||/||T2|| : 0.7979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.615633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.499899 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.191957 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.453545 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.291545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.124739
|
||
|
||
|
||
Printed all double excitations greater than 0.156333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.7082 %
|
||
|
||
Double Excitation Contribution (+/-): 5.3087 % / 38.9831 %
|
||
|
||
||T1||/||T2|| : 1.1215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.733056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.148946 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.319195 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.222439 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.486325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.149276
|
||
|
||
|
||
Printed all double excitations greater than 0.133104
|
||
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= 0.319881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291973 7.944983
|
||
2 0.322829 8.784616
|
||
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= 0.322829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291850 7.941637
|
||
2 0.322705 8.781242
|
||
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= 0.322705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291855 7.941779
|
||
2 0.322708 8.781336
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.872110422039555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1513 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7419 % / 88.1068 %
|
||
|
||
||T1||/||T2|| : 0.1804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.107386 |
|
||
| 3 1 | 2 2 | 9 | | 0.046600 |
|
||
| 7 5 | 1 1 | 31 | | 0.127786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.610639 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.285061 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.035504
|
||
|
||
|
||
Printed all double excitations greater than 0.196824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.5647 %
|
||
|
||
Double Excitation Contribution (+/-): 20.7697 % / 38.6656 %
|
||
|
||
||T1||/||T2|| : 0.8261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.628655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.493751 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.193795 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.446116 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.284478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.127381
|
||
|
||
|
||
Printed all double excitations greater than 0.154189
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291855
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293131 7.976497
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.293131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293079 7.975074
|
||
|
||
Converged root to diff. 0.000052 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.901740009287451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1337 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7365 % / 88.1298 %
|
||
|
||
||T1||/||T2|| : 0.1799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.107820 |
|
||
| 3 1 | 2 2 | 9 | | 0.046632 |
|
||
| 7 5 | 1 1 | 31 | | 0.126675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.610704 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.284977 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.035404
|
||
|
||
|
||
Printed all double excitations greater than 0.196841
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3120009011 8.4899763936
|
||
2 0.3716685903 10.1136168089
|
||
3 0.3849132061 10.4740211393
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.882817692387988
|
||
@@ 4 2 -108.823150003207076
|
||
@@ 4 3 -108.809905387363159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0185 %
|
||
|
||
Double Excitation Contribution : 99.9815 %
|
||
|
||
||T1||/||T2|| : 0.0136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009630 |
|
||
| 3 2 | 5 1 | 11 | | 0.009630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.491895 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.491895 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.491895 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.491895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.002724
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1883 %
|
||
|
||
Double Excitation Contribution : 99.8117 %
|
||
|
||
||T1||/||T2|| : 0.0434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.026371 |
|
||
| 2 3 | 2 1 | 15 | | -0.011899 |
|
||
| 3 2 | 1 1 | 7 | | 0.026371 |
|
||
| 3 2 | 2 1 | 8 | | -0.011899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.261339 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.220745 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.626629 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.220745 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.626629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.008679
|
||
|
||
Printed all double excitations greater than 0.199812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6894 %
|
||
|
||
Double Excitation Contribution : 98.3106 %
|
||
|
||
||T1||/||T2|| : 0.1311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.084168 |
|
||
| 2 3 | 2 1 | 15 | | -0.033948 |
|
||
| 3 2 | 1 1 | 7 | | 0.084168 |
|
||
| 3 2 | 2 1 | 8 | | -0.033948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.238761 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.642075 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.642075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.025995
|
||
|
||
Printed all double excitations greater than 0.198303
|
||
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= 0.384913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314060 8.546014
|
||
2 0.374520 10.191208
|
||
3 0.387084 10.533104
|
||
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= 0.387084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313997 8.544292
|
||
2 0.374434 10.188863
|
||
3 0.387018 10.531304
|
||
|
||
Converged root to diff. 0.000066 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.807800293159204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0186 %
|
||
|
||
Double Excitation Contribution : 99.9814 %
|
||
|
||
||T1||/||T2|| : 0.0136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009640 |
|
||
| 3 2 | 5 1 | 11 | | 0.009640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.491881 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.491881 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.491881 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.491881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.002727
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1909 %
|
||
|
||
Double Excitation Contribution : 99.8091 %
|
||
|
||
||T1||/||T2|| : 0.0437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.026662 |
|
||
| 2 3 | 2 1 | 15 | | -0.011874 |
|
||
| 3 2 | 1 1 | 7 | | 0.026662 |
|
||
| 3 2 | 2 1 | 8 | | -0.011874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.252487 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.225187 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.626969 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.225187 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.626969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.008737
|
||
|
||
Printed all double excitations greater than 0.199809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7531 %
|
||
|
||
Double Excitation Contribution : 98.2469 %
|
||
|
||
||T1||/||T2|| : 0.1336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.085854 |
|
||
| 2 3 | 2 1 | 15 | | -0.034363 |
|
||
| 3 2 | 1 1 | 7 | | 0.085854 |
|
||
| 3 2 | 2 1 | 8 | | -0.034363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.236983 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.640990 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.640990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.026481
|
||
|
||
Printed all double excitations greater than 0.198239
|
||
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= 0.374434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314363 8.554252
|
||
2 0.374934 10.202467
|
||
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= 0.374934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314349 8.553859
|
||
2 0.374914 10.201933
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.819904433607832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0186 %
|
||
|
||
Double Excitation Contribution : 99.9814 %
|
||
|
||
||T1||/||T2|| : 0.0136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009639 |
|
||
| 3 2 | 5 1 | 11 | | 0.009639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.491879 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.491879 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.491879 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.491879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.002726
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1923 %
|
||
|
||
Double Excitation Contribution : 99.8077 %
|
||
|
||
||T1||/||T2|| : 0.0439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.026794 |
|
||
| 2 3 | 2 1 | 15 | | -0.011897 |
|
||
| 3 2 | 1 1 | 7 | | 0.026794 |
|
||
| 3 2 | 2 1 | 8 | | -0.011897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.251381 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.225303 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.627146 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.225303 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.627146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.008772
|
||
|
||
Printed all double excitations greater than 0.199808
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316057 8.600354
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316010 8.599063
|
||
|
||
Converged root to diff. 0.000047 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.878808816131155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0186 %
|
||
|
||
Double Excitation Contribution : 99.9814 %
|
||
|
||
||T1||/||T2|| : 0.0136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009647 |
|
||
| 3 2 | 5 1 | 11 | | 0.009647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.491868 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.491868 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.491868 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.491868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.002729
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.473283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2427251929 6.6048884815
|
||
2 0.2949264856 8.0253579137
|
||
3 0.3952250893 10.7546217554
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.952093400583848
|
||
@@ 4 2 -108.899892107872006
|
||
@@ 4 3 -108.799593504146202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0632 % / 99.7286 %
|
||
|
||
||T1||/||T2|| : 0.0457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.029449 |
|
||
| 2 3 | 5 1 | 18 | | 0.009451 |
|
||
| 3 2 | 1 1 | 7 | | 0.029449 |
|
||
| 3 2 | 5 1 | 11 | | 0.009451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486458 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489808 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486458 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.009127
|
||
|
||
|
||
Printed all double excitations greater than 0.199792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1927 % / 99.2059 %
|
||
|
||
||T1||/||T2|| : 0.0778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.052337 |
|
||
| 3 2 | 1 1 | 7 | | 0.052337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.467892 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.500512 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.467892 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.500512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.015510
|
||
|
||
|
||
Printed all double excitations greater than 0.199398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8341 %
|
||
|
||
Double Excitation Contribution (+/-): 6.3602 % / 90.8057 %
|
||
|
||
||T1||/||T2|| : 0.1708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.106956 |
|
||
| 2 3 | 2 1 | 15 | | -0.048872 |
|
||
| 3 2 | 1 1 | 7 | | -0.106956 |
|
||
| 3 2 | 2 1 | 8 | | 0.048872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.579807 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.394674 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.300231 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.394674 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.300231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9250
|
||
|
||
|
||
Printed all single excitations greater than 0.033670
|
||
|
||
|
||
Printed all double excitations greater than 0.197145
|
||
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= 0.395225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245261 6.673899
|
||
2 0.297896 8.106154
|
||
3 0.398505 10.843877
|
||
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= 0.398505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245157 6.671060
|
||
2 0.297776 8.102903
|
||
3 0.398373 10.840291
|
||
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= 0.398373
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245161 6.671174
|
||
2 0.297781 8.103035
|
||
3 0.398378 10.840426
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.796440249776680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0631 % / 99.7287 %
|
||
|
||
||T1||/||T2|| : 0.0457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.029440 |
|
||
| 2 3 | 5 1 | 18 | | 0.009454 |
|
||
| 3 2 | 1 1 | 7 | | 0.029440 |
|
||
| 3 2 | 5 1 | 11 | | 0.009454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486542 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489703 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486542 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.009126
|
||
|
||
|
||
Printed all double excitations greater than 0.199792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1890 % / 99.2039 %
|
||
|
||
||T1||/||T2|| : 0.0782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.052569 |
|
||
| 3 2 | 1 1 | 7 | | 0.052569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.469331 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.499568 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.469331 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.499568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.015582
|
||
|
||
|
||
Printed all double excitations greater than 0.199392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0420 %
|
||
|
||
Double Excitation Contribution (+/-): 6.4939 % / 90.4640 %
|
||
|
||
||T1||/||T2|| : 0.1771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.111147 |
|
||
| 2 3 | 2 1 | 15 | | -0.050000 |
|
||
| 3 2 | 1 1 | 7 | | -0.111147 |
|
||
| 3 2 | 2 1 | 8 | | 0.050000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.566303 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.396138 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.307734 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.396138 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.307734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9239
|
||
|
||
|
||
Printed all single excitations greater than 0.034883
|
||
|
||
|
||
Printed all double excitations greater than 0.196934
|
||
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= 0.297781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248232 6.754733
|
||
2 0.301340 8.199884
|
||
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= 0.301340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248128 6.751900
|
||
2 0.301219 8.196587
|
||
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= 0.301219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248131 6.751998
|
||
2 0.301223 8.196698
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.893595471096830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0631 % / 99.7283 %
|
||
|
||
||T1||/||T2|| : 0.0457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.029468 |
|
||
| 2 3 | 5 1 | 18 | | 0.009473 |
|
||
| 3 2 | 1 1 | 7 | | 0.029468 |
|
||
| 3 2 | 5 1 | 11 | | 0.009473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486728 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489488 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486728 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.009136
|
||
|
||
|
||
Printed all double excitations greater than 0.199791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1849 % / 99.2012 %
|
||
|
||
||T1||/||T2|| : 0.0786
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.052851 |
|
||
| 3 2 | 1 1 | 7 | | 0.052851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.471064 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.498373 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.471064 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.498373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.015670
|
||
|
||
|
||
Printed all double excitations greater than 0.199385
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.248131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249671 6.793904
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249627 6.792704
|
||
|
||
Converged root to diff. 0.000044 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.945191307391937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0631 % / 99.7282 %
|
||
|
||
||T1||/||T2|| : 0.0457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.029473 |
|
||
| 2 3 | 5 1 | 18 | | 0.009479 |
|
||
| 3 2 | 1 1 | 7 | | 0.029473 |
|
||
| 3 2 | 5 1 | 11 | | 0.009479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486786 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489416 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486786 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.009138
|
||
|
||
|
||
Printed all double excitations greater than 0.199791
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.587779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1655969108 4.5061211643
|
||
2 0.2257748804 6.1436470161
|
||
3 0.5032051905 13.6929097743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.029221682665536
|
||
@@ 5 2 -108.969043713065204
|
||
@@ 5 3 -108.691613403015609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0830 %
|
||
|
||
Double Excitation Contribution : 3.9170 %
|
||
|
||
||T1||/||T2|| : 4.9527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.690451 |
|
||
| 7 3 | 1 1 | 37 | | -0.690451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.047668 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.069224 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.047668 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.069224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196044
|
||
|
||
Printed all double excitations greater than 0.039583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5896 %
|
||
|
||
Double Excitation Contribution : 3.4104 %
|
||
|
||
||T1||/||T2|| : 5.3219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.354747 |
|
||
| 6 2 | 1 1 | 29 | | -0.631480 |
|
||
| 7 3 | 1 1 | 37 | | -0.631480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.039449 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.039449 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061253 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.196560
|
||
|
||
Printed all double excitations greater than 0.036934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0063 %
|
||
|
||
Double Excitation Contribution : 7.9937 %
|
||
|
||
||T1||/||T2|| : 3.3926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.874579 |
|
||
| 6 2 | 1 1 | 29 | | 0.208605 |
|
||
| 7 3 | 1 1 | 37 | | 0.208605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.091129 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.067973 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084254 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084254 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077044 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.191840
|
||
|
||
Printed all double excitations greater than 0.056546
|
||
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= 0.503205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.169866 4.622295
|
||
2 0.238594 6.492464
|
||
3 0.508241 13.829936
|
||
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= 0.508241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.169632 4.615922
|
||
2 0.237905 6.473725
|
||
3 0.507957 13.822212
|
||
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= 0.507957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.169645 4.616271
|
||
2 0.237941 6.474691
|
||
3 0.507972 13.822608
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.686847070067557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0436 %
|
||
|
||
Double Excitation Contribution : 3.9564 %
|
||
|
||
||T1||/||T2|| : 4.9270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.690210 |
|
||
| 7 3 | 1 1 | 37 | | -0.690210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.047432 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.068930 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.047432 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.068930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196004
|
||
|
||
Printed all double excitations greater than 0.039781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5164 %
|
||
|
||
Double Excitation Contribution : 3.4836 %
|
||
|
||
||T1||/||T2|| : 5.2636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.377935 |
|
||
| 6 2 | 1 1 | 29 | | -0.623850 |
|
||
| 7 3 | 1 1 | 37 | | -0.623850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.040168 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.040168 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061053 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.196486
|
||
|
||
Printed all double excitations greater than 0.037329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0318 %
|
||
|
||
Double Excitation Contribution : 7.9682 %
|
||
|
||
||T1||/||T2|| : 3.3985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.867235 |
|
||
| 6 2 | 1 1 | 29 | | 0.219549 |
|
||
| 7 3 | 1 1 | 37 | | 0.219549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.090477 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.067723 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084369 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084369 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077346 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.191866
|
||
|
||
Printed all double excitations greater than 0.056456
|
||
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= 0.237941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180123 4.901397
|
||
2 0.265726 7.230782
|
||
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= 0.265726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179218 4.876779
|
||
2 0.263531 7.171047
|
||
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= 0.263531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179291 4.878756
|
||
2 0.263712 7.175955
|
||
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= 0.263712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179285 4.878601
|
||
2 0.263699 7.175604
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.931119972314718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9506 %
|
||
|
||
Double Excitation Contribution : 4.0494 %
|
||
|
||
||T1||/||T2|| : 4.8678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.689633 |
|
||
| 7 3 | 1 1 | 37 | | -0.689633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.043117 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.043117 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.046788 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.068114 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.046788 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.068114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.195909
|
||
|
||
Printed all double excitations greater than 0.040246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3240 %
|
||
|
||
Double Excitation Contribution : 3.6760 %
|
||
|
||
||T1||/||T2|| : 5.1189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.431615 |
|
||
| 6 2 | 1 1 | 29 | | -0.604105 |
|
||
| 7 3 | 1 1 | 37 | | -0.604105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.041820 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.041820 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.060150 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.196290
|
||
|
||
Printed all double excitations greater than 0.038346
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.179285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181929 4.950533
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181851 4.948429
|
||
|
||
Converged root to diff. 0.000077 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.012967178160579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9268 %
|
||
|
||
Double Excitation Contribution : 4.0732 %
|
||
|
||
||T1||/||T2|| : 4.8529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.689479 |
|
||
| 7 3 | 1 1 | 37 | | -0.689479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.044348 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.044348 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.046586 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.067865 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.046586 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.067865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.195885
|
||
|
||
Printed all double excitations greater than 0.040364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.356185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0650891234 1.7711651446
|
||
2 0.1159309040 3.1546403699
|
||
3 0.3487373107 9.4896249511
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.129729470091547
|
||
@@ 5 2 -109.078887689508392
|
||
@@ 5 3 -108.846081282739689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1535 % / 0.4873 %
|
||
|
||
||T1||/||T2|| : 12.4523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.695571 |
|
||
| 7 3 | 1 1 | 37 | | 0.695571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005499 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005499 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006186 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006046 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006598 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004431 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006186 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006046 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006598 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004431 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009002 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004380 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003708 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003722 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004495 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004800 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003441 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003594 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004821 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004924 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010789 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003441 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003722 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003594 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004821 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004924 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004143 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003489 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004950 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009002 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006877 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009557 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004376 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010789 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004495 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004800 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004380 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003708 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004193 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004193 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007988 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004116 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005069 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005069 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004942 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012472 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005071 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003585 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004215 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012472 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004215 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003836 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004512 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003622 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003825 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004121 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004656 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005112 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004354 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003265 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006832 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004315 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012891 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003353 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015856 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004191 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012891 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003265 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008307 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004315 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004545 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003798 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007988 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012472 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003825 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004121 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005069 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004942 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004215 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004116 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012472 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005071 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003585 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004215 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004512 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003622 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003836 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005069 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003265 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012891 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004656 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006832 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005112 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004354 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003265 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008307 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004315 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015856 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012891 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003353 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004315 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004191 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004545 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003798 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004950 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006877 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009557 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004376 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004143 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.003202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1019 % / 0.5545 %
|
||
|
||
||T1||/||T2|| : 12.3016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.699292 |
|
||
| 7 3 | 1 1 | 37 | | 0.699292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.005105 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005105 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005778 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005593 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006737 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004154 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005778 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005593 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006737 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004154 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010933 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010381 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003890 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004868 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003294 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003687 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012975 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005228 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004389 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004074 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004345 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003398 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004350 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005282 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009474 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004805 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004088 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003687 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003398 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004350 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005282 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004074 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004805 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004088 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006136 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010933 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003767 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010381 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003890 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012975 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005228 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009474 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004389 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004345 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004868 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003294 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003766 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003766 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007441 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003950 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004318 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004218 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012448 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005060 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003554 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004247 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004040 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003430 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003675 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003694 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003940 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003857 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003832 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004001 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003323 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006319 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004063 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004300 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012653 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | 0.003343 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005542 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005069 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015674 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004089 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003250 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003528 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004199 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003489 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004331 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003740 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007441 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003940 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003857 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004318 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004218 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003950 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012448 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005060 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003554 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004247 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003675 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003694 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004040 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003430 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003528 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004199 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003489 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006319 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003832 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004001 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003323 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004063 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005542 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004300 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005069 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015674 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003250 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012653 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003343 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004089 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004331 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003740 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005811 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006661 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007701 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004837 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005562 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007386 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003587 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005811 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006661 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006136 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007701 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003767 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003587 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004837 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005562 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.003241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2051 % / 1.1745 %
|
||
|
||
||T1||/||T2|| : 8.4550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.946346 |
|
||
| 5 1 | 2 2 | 16 | | -0.258733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037159 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198616
|
||
|
||
|
||
Printed all double excitations greater than 0.023491
|
||
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= 0.348737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065150 1.772811
|
||
2 0.116123 3.159878
|
||
3 0.348812 9.491665
|
||
|
||
Converged root to diff. -0.000075 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.846006326578419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1535 % / 0.4873 %
|
||
|
||
||T1||/||T2|| : 12.4522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.695568 |
|
||
| 7 3 | 1 1 | 37 | | 0.695568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005500 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005500 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006186 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006047 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006598 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004431 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006186 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006047 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006598 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004431 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009002 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004382 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003708 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003722 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004495 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004800 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003442 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003594 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004821 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004923 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010789 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003442 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003722 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003594 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004821 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004923 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004143 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003489 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004950 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009002 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006877 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009557 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004375 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010789 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004495 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004800 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004382 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003708 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004193 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004193 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007988 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004116 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005069 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005069 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004942 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012472 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005071 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003585 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004215 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012472 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004215 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003836 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004512 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003622 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003825 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004121 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004656 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005113 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004354 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003265 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006832 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004315 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012891 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003353 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015857 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004191 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012891 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003265 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008307 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004315 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004545 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003797 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007988 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012472 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003825 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004121 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005069 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004942 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004215 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004116 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012472 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005071 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003585 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004215 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004512 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003622 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003836 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005069 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003265 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012891 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004656 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006832 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005113 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004354 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003265 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008307 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004315 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015857 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012891 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003353 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004315 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004191 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004545 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003797 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004950 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006877 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009557 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004375 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004143 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.003202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1019 % / 0.5547 %
|
||
|
||
||T1||/||T2|| : 12.3008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.699286 |
|
||
| 7 3 | 1 1 | 37 | | 0.699286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.005106 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005106 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005784 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005598 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006738 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004157 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005784 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005598 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006738 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004157 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010969 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010402 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003901 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004869 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003294 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003687 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012975 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005228 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004384 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004073 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004345 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003396 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004350 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005281 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009464 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004805 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004087 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003687 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003396 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004350 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005281 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004073 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004805 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004087 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006129 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010969 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003766 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010402 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003901 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012975 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005228 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009464 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004384 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004345 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004869 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003294 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003766 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003766 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007441 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003949 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004317 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004218 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012446 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005059 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003554 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004248 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004040 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003429 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003675 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003692 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003938 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003856 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003834 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004003 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003323 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006322 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004062 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004300 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012651 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | 0.003343 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005541 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005060 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015663 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004087 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003247 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003527 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004198 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003488 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004333 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003739 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007441 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003938 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003856 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004317 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004218 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003949 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012446 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005059 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003554 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004248 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003675 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003692 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004040 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003429 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003527 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004198 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003488 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006322 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003834 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004003 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003323 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004062 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005541 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004300 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005060 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015663 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003247 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012651 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003343 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004087 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004333 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003739 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005811 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006660 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007695 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004836 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005561 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007385 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003585 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005811 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006660 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006129 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007695 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003766 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003585 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004836 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005561 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.003241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2051 % / 1.1745 %
|
||
|
||
||T1||/||T2|| : 8.4551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.946344 |
|
||
| 5 1 | 2 2 | 16 | | -0.258732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037159 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198616
|
||
|
||
|
||
Printed all double excitations greater than 0.023491
|
||
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= 0.116123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.066999 1.823133
|
||
2 0.121285 3.300339
|
||
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= 0.121285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.066967 1.822255
|
||
2 0.121190 3.297737
|
||
|
||
Converged root to diff. 0.000096 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.073628989708510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1527 % / 0.4833 %
|
||
|
||
||T1||/||T2|| : 12.4991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.695330 |
|
||
| 7 3 | 1 1 | 37 | | 0.695330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005554 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005554 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006246 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006079 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006623 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004453 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006246 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006079 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006623 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004453 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008869 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004110 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003619 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003713 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004480 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004805 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003342 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003569 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004784 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004881 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010680 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003342 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003713 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003569 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004784 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004881 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004107 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003474 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005053 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008869 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006949 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009435 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004336 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010680 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004480 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004805 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004110 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003619 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004228 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004228 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007984 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004086 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005069 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005069 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004951 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012431 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005057 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003578 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004210 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012431 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004210 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003825 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004480 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003584 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003806 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004076 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004677 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005102 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004350 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003260 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006839 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004312 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012855 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003350 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015661 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004154 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012855 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003260 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008280 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004312 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004545 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003799 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007984 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012431 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003806 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004076 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005069 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004951 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004210 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004086 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012431 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005057 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003578 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004210 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004480 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003584 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003825 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005069 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003260 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012855 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004677 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006839 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005102 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004350 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003260 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008280 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004312 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015661 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012855 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003350 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004312 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004154 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004545 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003799 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005053 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006949 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009435 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004336 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004107 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199363
|
||
|
||
|
||
Printed all double excitations greater than 0.003190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1002 % / 0.5595 %
|
||
|
||
||T1||/||T2|| : 12.2713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.699094 |
|
||
| 7 3 | 1 1 | 37 | | 0.699094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.005166 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005166 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005907 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005670 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006787 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004193 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005907 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005670 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006787 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004193 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011831 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010938 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004157 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004556 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003679 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012945 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005203 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004361 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004051 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004349 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003375 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004321 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005250 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009342 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004780 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004069 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003679 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003375 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004321 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005250 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004051 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004780 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004069 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005864 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011831 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003672 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010938 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004157 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012945 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005203 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009342 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004361 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004349 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004556 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003799 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003799 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007446 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003936 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004313 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004219 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012416 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005055 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003556 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004246 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004040 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003419 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003668 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003655 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003945 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003837 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003853 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004019 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003324 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006383 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004058 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004299 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012616 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | 0.003350 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005564 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004657 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015569 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004072 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003533 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004197 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003478 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004337 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003743 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007446 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003945 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003837 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004313 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004219 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003936 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012416 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005055 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003556 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004246 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003668 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003655 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004040 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003419 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003533 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004197 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003478 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006383 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003853 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004019 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003324 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004058 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005564 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004299 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004657 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015569 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012616 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003350 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004072 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004337 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003743 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005804 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006651 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007638 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004828 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005551 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007372 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003553 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005804 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006651 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005864 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007638 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003672 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003553 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004828 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005551 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199339
|
||
|
||
|
||
Printed all double excitations greater than 0.003249
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.066967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067331 1.832157
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.067331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067328 1.832099
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.127490205476406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1525 % / 0.4827 %
|
||
|
||
||T1||/||T2|| : 12.5073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.695286 |
|
||
| 7 3 | 1 1 | 37 | | 0.695286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005566 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005566 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006260 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006087 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006629 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004458 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006260 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006087 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006629 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004458 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008846 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004068 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003603 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003711 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004474 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004806 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003325 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003566 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004776 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004872 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010661 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003325 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003711 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003566 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004776 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004872 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004101 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003472 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005072 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008846 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006960 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009409 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004328 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010661 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004474 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004806 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004068 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003603 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004237 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004237 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007983 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004079 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005068 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005068 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004952 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012423 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005054 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003576 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004209 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012423 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004209 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003824 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004475 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003577 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003803 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004068 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004681 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005101 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004347 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003260 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006839 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004311 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012847 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003350 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015627 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004148 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012847 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003260 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008275 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004311 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004546 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003798 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007983 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012423 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003803 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004068 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005068 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004952 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004209 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004079 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012423 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005054 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003576 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004209 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004475 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003577 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003824 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005068 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003260 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012847 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004681 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006839 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005101 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004347 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003260 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008275 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004311 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015627 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012847 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003350 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004311 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004148 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004546 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003798 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005072 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006960 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009409 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004328 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004101 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199364
|
||
|
||
|
||
Printed all double excitations greater than 0.003188
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.618109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1822433850 4.9590947683
|
||
2 0.3798610310 10.3365444613
|
||
3 0.5490392595 14.9401182356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.012575208511606
|
||
@@ 6 2 -108.814957562473722
|
||
@@ 6 3 -108.645779334022833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2142 %
|
||
|
||
Double Excitation Contribution : 5.7858 %
|
||
|
||
||T1||/||T2|| : 4.0353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.964703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072983 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.124486 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.071959 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.055213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.194128
|
||
|
||
Printed all double excitations greater than 0.048107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3057 %
|
||
|
||
Double Excitation Contribution : 4.6943 %
|
||
|
||
||T1||/||T2|| : 4.5058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.947255 |
|
||
| 5 2 | 2 1 | 18 | | -0.195992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.049142 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.090400 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.044867 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195249
|
||
|
||
Printed all double excitations greater than 0.043333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.6208 %
|
||
|
||
Double Excitation Contribution : 65.3792 %
|
||
|
||
||T1||/||T2|| : 0.7277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.554613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.603330 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.235409 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.411218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.117679
|
||
|
||
Printed all double excitations greater than 0.161715
|
||
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= 0.549039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184311 5.015361
|
||
2 0.382257 10.401741
|
||
3 0.552607 15.037211
|
||
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= 0.552607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184211 5.012648
|
||
2 0.382141 10.398576
|
||
3 0.552435 15.032510
|
||
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= 0.552435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184216 5.012775
|
||
2 0.382146 10.398725
|
||
3 0.552444 15.032767
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.642374545617926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1810 %
|
||
|
||
Double Excitation Contribution : 5.8190 %
|
||
|
||
||T1||/||T2|| : 4.0231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.964460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072792 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.125397 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.072597 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.055390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.194094
|
||
|
||
Printed all double excitations greater than 0.048245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3317 %
|
||
|
||
Double Excitation Contribution : 4.6683 %
|
||
|
||
||T1||/||T2|| : 4.5190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.947097 |
|
||
| 5 2 | 2 1 | 18 | | -0.196988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.048912 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.089322 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.044457 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.195276
|
||
|
||
Printed all double excitations greater than 0.043213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.2703 %
|
||
|
||
Double Excitation Contribution : 64.7297 %
|
||
|
||
||T1||/||T2|| : 0.7382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.560010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.599558 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.232107 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.410558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.118778
|
||
|
||
Printed all double excitations greater than 0.160910
|
||
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= 0.382146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188436 5.127592
|
||
2 0.387125 10.534205
|
||
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= 0.387125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188327 5.124648
|
||
2 0.386996 10.530705
|
||
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= 0.386996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188330 5.124721
|
||
2 0.387000 10.530793
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.807819053814100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1271 %
|
||
|
||
Double Excitation Contribution : 5.8729 %
|
||
|
||
||T1||/||T2|| : 4.0034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.964030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072317 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.127014 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.073670 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.055699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194038
|
||
|
||
Printed all double excitations greater than 0.048468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3859 %
|
||
|
||
Double Excitation Contribution : 4.6141 %
|
||
|
||
||T1||/||T2|| : 4.5467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.946769 |
|
||
| 5 2 | 2 1 | 18 | | -0.199073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.048402 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.087059 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.043578 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195331
|
||
|
||
Printed all double excitations greater than 0.042961
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.188330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192159 5.228922
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192159
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192097 5.227227
|
||
|
||
Converged root to diff. 0.000062 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.002721526544434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1007 %
|
||
|
||
Double Excitation Contribution : 5.8993 %
|
||
|
||
||T1||/||T2|| : 3.9939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.963747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071770 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.128072 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.074331 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.055872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.194011
|
||
|
||
Printed all double excitations greater than 0.048577
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.624824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1417162636 3.8562956978
|
||
2 0.3377102094 9.1895622608
|
||
3 0.5390889364 14.6693561725
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.053102329878442
|
||
@@ 6 2 -108.857108384040728
|
||
@@ 6 3 -108.655729657058643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2208 % / 1.0739 %
|
||
|
||
||T1||/||T2|| : 8.7314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.984879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025284 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.044774 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198701
|
||
|
||
|
||
Printed all double excitations greater than 0.022757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 0.9172 %
|
||
|
||
||T1||/||T2|| : 9.7405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.957263 |
|
||
| 5 2 | 2 1 | 18 | | -0.221513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023655 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.032749 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.021502 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021230 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.022744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 12.0436 % / 70.9651 %
|
||
|
||
||T1||/||T2|| : 0.4524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.127268 |
|
||
| 6 1 | 1 1 | 1 | | 0.375175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.566001 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.324762 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.570045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.082441
|
||
|
||
|
||
Printed all double excitations greater than 0.182218
|
||
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= 0.539089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144100 3.921168
|
||
2 0.340252 9.258717
|
||
3 0.544195 14.808303
|
||
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= 0.544195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143975 3.917762
|
||
2 0.340111 9.254901
|
||
3 0.543911 14.800558
|
||
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= 0.543911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143982 3.917953
|
||
2 0.340119 9.255104
|
||
3 0.543926 14.800979
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.650892605789053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2192 % / 1.0792 %
|
||
|
||
||T1||/||T2|| : 8.7187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.984732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025063 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.023282 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045064 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198697
|
||
|
||
|
||
Printed all double excitations greater than 0.022790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 0.9113 %
|
||
|
||
||T1||/||T2|| : 9.7707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.956901 |
|
||
| 5 2 | 2 1 | 18 | | -0.222794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023485 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.032346 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.021337 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021018 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.022656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.6859 %
|
||
|
||
Double Excitation Contribution (+/-): 11.5265 % / 69.7876 %
|
||
|
||
||T1||/||T2|| : 0.4794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.128086 |
|
||
| 6 1 | 1 1 | 1 | | 0.397029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.555374 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.317709 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.571518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.086454
|
||
|
||
|
||
Printed all double excitations greater than 0.180349
|
||
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= 0.340119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148483 4.040438
|
||
2 0.345046 9.389189
|
||
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= 0.345046
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148395 4.038038
|
||
2 0.344949 9.386536
|
||
|
||
Converged root to diff. 0.000097 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.849869714540446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2155 % / 1.0870 %
|
||
|
||
||T1||/||T2|| : 8.7049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.984457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024589 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024540 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045515 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1245 % / 0.8986 %
|
||
|
||
||T1||/||T2|| : 9.8361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.956160 |
|
||
| 5 2 | 2 1 | 18 | | -0.225330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023119 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.031514 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.020994 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.020557 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.022339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.020229
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151699 4.127928
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.151699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151653 4.126683
|
||
|
||
Converged root to diff. 0.000046 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.043165782833640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2123 % / 1.0892 %
|
||
|
||
||T1||/||T2|| : 8.7085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.984272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024237 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.025330 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045695 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198694
|
||
|
||
|
||
Printed all double excitations greater than 0.022816
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.618109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1822433850 4.9590947683
|
||
2 0.3798610310 10.3365444613
|
||
3 0.5490392595 14.9401182356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.012575208511606
|
||
@@ 7 2 -108.814957562473708
|
||
@@ 7 3 -108.645779334022833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2142 %
|
||
|
||
Double Excitation Contribution : 5.7858 %
|
||
|
||
||T1||/||T2|| : 4.0353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.964703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072983 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.071959 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.124486 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.055213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.194128
|
||
|
||
Printed all double excitations greater than 0.048107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3057 %
|
||
|
||
Double Excitation Contribution : 4.6943 %
|
||
|
||
||T1||/||T2|| : 4.5058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.947255 |
|
||
| 5 3 | 2 1 | 21 | | -0.195992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.049142 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.090400 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.044867 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.044633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195249
|
||
|
||
Printed all double excitations greater than 0.043333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.6208 %
|
||
|
||
Double Excitation Contribution : 65.3792 %
|
||
|
||
||T1||/||T2|| : 0.7277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.554613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.235409 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.603330 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.411218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.117679
|
||
|
||
Printed all double excitations greater than 0.161715
|
||
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= 0.549039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184311 5.015361
|
||
2 0.382257 10.401741
|
||
3 0.552607 15.037211
|
||
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= 0.552607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184211 5.012648
|
||
2 0.382141 10.398576
|
||
3 0.552435 15.032510
|
||
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= 0.552435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184216 5.012775
|
||
2 0.382146 10.398725
|
||
3 0.552444 15.032767
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.642374545617926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1810 %
|
||
|
||
Double Excitation Contribution : 5.8190 %
|
||
|
||
||T1||/||T2|| : 4.0231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.964460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072792 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.072597 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.125397 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.055390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.194094
|
||
|
||
Printed all double excitations greater than 0.048245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3317 %
|
||
|
||
Double Excitation Contribution : 4.6683 %
|
||
|
||
||T1||/||T2|| : 4.5190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.947097 |
|
||
| 5 3 | 2 1 | 21 | | -0.196988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.048912 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.089322 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.044457 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.044622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.195276
|
||
|
||
Printed all double excitations greater than 0.043213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.2703 %
|
||
|
||
Double Excitation Contribution : 64.7297 %
|
||
|
||
||T1||/||T2|| : 0.7382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.560010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.232107 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.599558 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.410558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.118778
|
||
|
||
Printed all double excitations greater than 0.160910
|
||
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= 0.382146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188436 5.127592
|
||
2 0.387125 10.534205
|
||
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= 0.387125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188327 5.124648
|
||
2 0.386996 10.530705
|
||
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= 0.386996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188330 5.124721
|
||
2 0.387000 10.530793
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.807819053814086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1271 %
|
||
|
||
Double Excitation Contribution : 5.8729 %
|
||
|
||
||T1||/||T2|| : 4.0034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.964030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072317 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.073670 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.127014 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.055699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194038
|
||
|
||
Printed all double excitations greater than 0.048468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3859 %
|
||
|
||
Double Excitation Contribution : 4.6141 %
|
||
|
||
||T1||/||T2|| : 4.5467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.946769 |
|
||
| 5 3 | 2 1 | 21 | | -0.199073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.048402 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.087059 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.043578 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.044507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195331
|
||
|
||
Printed all double excitations greater than 0.042961
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.188330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192159 5.228922
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192159
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192097 5.227227
|
||
|
||
Converged root to diff. 0.000062 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.002721526544434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1007 %
|
||
|
||
Double Excitation Contribution : 5.8993 %
|
||
|
||
||T1||/||T2|| : 3.9939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.963747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071770 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.074331 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.128072 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.055872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.194011
|
||
|
||
Printed all double excitations greater than 0.048577
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.624824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1417162636 3.8562956978
|
||
2 0.3377102094 9.1895622608
|
||
3 0.5390889364 14.6693561725
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.053102329878456
|
||
@@ 7 2 -108.857108384040728
|
||
@@ 7 3 -108.655729657058643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2208 % / 1.0739 %
|
||
|
||
||T1||/||T2|| : 8.7314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.984879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025284 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.044774 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198701
|
||
|
||
|
||
Printed all double excitations greater than 0.022757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 0.9172 %
|
||
|
||
||T1||/||T2|| : 9.7405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.957263 |
|
||
| 5 3 | 2 1 | 21 | | -0.221513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023655 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.032749 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.021502 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021230 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.022744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 12.0436 % / 70.9651 %
|
||
|
||
||T1||/||T2|| : 0.4524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.127268 |
|
||
| 7 1 | 1 1 | 1 | | 0.375175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.324762 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.566001 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.570045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.082441
|
||
|
||
|
||
Printed all double excitations greater than 0.182218
|
||
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= 0.539089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144100 3.921168
|
||
2 0.340252 9.258717
|
||
3 0.544195 14.808303
|
||
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= 0.544195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143975 3.917762
|
||
2 0.340111 9.254901
|
||
3 0.543911 14.800558
|
||
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= 0.543911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143982 3.917953
|
||
2 0.340119 9.255104
|
||
3 0.543926 14.800979
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.650892605789053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2192 % / 1.0792 %
|
||
|
||
||T1||/||T2|| : 8.7187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.984732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025063 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045064 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025291 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.023282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198697
|
||
|
||
|
||
Printed all double excitations greater than 0.022790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 0.9113 %
|
||
|
||
||T1||/||T2|| : 9.7707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.956901 |
|
||
| 5 3 | 2 1 | 21 | | -0.222794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023485 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.032346 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.021337 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021018 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.022656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.6859 %
|
||
|
||
Double Excitation Contribution (+/-): 11.5265 % / 69.7876 %
|
||
|
||
||T1||/||T2|| : 0.4794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.128086 |
|
||
| 7 1 | 1 1 | 1 | | 0.397029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.317709 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.555374 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.571518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.086454
|
||
|
||
|
||
Printed all double excitations greater than 0.180349
|
||
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= 0.340119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148483 4.040438
|
||
2 0.345046 9.389189
|
||
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= 0.345046
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148395 4.038038
|
||
2 0.344949 9.386536
|
||
|
||
Converged root to diff. 0.000097 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.849869714540446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2155 % / 1.0870 %
|
||
|
||
||T1||/||T2|| : 8.7049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.984457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024589 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045515 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025556 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1245 % / 0.8986 %
|
||
|
||
||T1||/||T2|| : 9.8361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.956160 |
|
||
| 5 3 | 2 1 | 21 | | -0.225330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023119 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.031514 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.020994 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.020557 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.022339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.020229
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151699 4.127928
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.151699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151653 4.126683
|
||
|
||
Converged root to diff. 0.000046 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.043165782833640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2123 % / 1.0892 %
|
||
|
||
||T1||/||T2|| : 8.7085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.984272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024237 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045695 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025681 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.025330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198694
|
||
|
||
|
||
Printed all double excitations greater than 0.022816
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.823786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1271569902 3.4601177144
|
||
2 0.1492080751 4.0601582575
|
||
3 0.7583855251 20.6367199024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.067661603318797
|
||
@@ 8 2 -109.045610518432156
|
||
@@ 8 3 -108.436433068400802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7018 %
|
||
|
||
Double Excitation Contribution : 2.2982 %
|
||
|
||
||T1||/||T2|| : 6.5201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.695908 |
|
||
| 7 2 | 1 1 | 7 | | 0.695908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008715 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008715 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007336 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008952 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007336 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008952 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011231 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007111 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011231 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007111 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012913 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.019267 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008695 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009387 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016911 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014374 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009387 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014468 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014109 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013066 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013066 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014109 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012913 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016911 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014374 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009387 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.019267 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008695 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009387 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014468 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006514 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006514 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006126 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014526 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023978 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008906 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008517 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008239 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023978 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008239 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006324 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007092 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006739 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007791 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008906 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010552 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010552 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006805 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006913 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025169 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.006913 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008548 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006805 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025169 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008548 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008420 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007669 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006126 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014526 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008906 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008906 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008517 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023978 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008239 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023978 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008239 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006739 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007791 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006324 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007092 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006805 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.006913 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006805 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010552 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008548 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006913 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010552 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025169 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025169 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008548 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008420 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007669 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012913 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.010631 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009387 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007218 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017583 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009387 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006406 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018626 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006302 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015634 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007450 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014468 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006700 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010465 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008617 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006498 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006070 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.008425 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012913 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009387 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007218 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.010631 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009387 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015634 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007450 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014468 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006700 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010465 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008617 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.008425 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018626 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006302 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017583 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006406 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006498 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197688
|
||
|
||
Printed all double excitations greater than 0.006064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2413 %
|
||
|
||
Double Excitation Contribution : 3.7587 %
|
||
|
||
||T1||/||T2|| : 5.0601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.691382 |
|
||
| 7 2 | 1 1 | 7 | | 0.691382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.048297 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.070143 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.048297 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.070143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.196205
|
||
|
||
Printed all double excitations greater than 0.038775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9330 %
|
||
|
||
Double Excitation Contribution : 99.0670 %
|
||
|
||
||T1||/||T2|| : 0.0970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.040403 |
|
||
| 7 2 | 1 1 | 7 | | -0.040403 |
|
||
| 8 1 | 1 2 | 4 | | -0.071948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.673896 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.673882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.019318
|
||
|
||
Printed all double excitations greater than 0.199065
|
||
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= 0.758386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132980 3.618576
|
||
2 0.154617 4.207355
|
||
3 0.766443 20.855986
|
||
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= 0.766443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132313 3.600424
|
||
2 0.153996 4.190431
|
||
3 0.765504 20.830433
|
||
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= 0.765504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132391 3.602539
|
||
2 0.154067 4.192387
|
||
3 0.765614 20.833429
|
||
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= 0.765614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132382 3.602301
|
||
2 0.154059 4.192165
|
||
3 0.765602 20.833078
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.429217057418427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6611 %
|
||
|
||
Double Excitation Contribution : 2.3389 %
|
||
|
||
||T1||/||T2|| : 6.4619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.695655 |
|
||
| 7 2 | 1 1 | 7 | | 0.695655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008770 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008770 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007570 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009105 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007570 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009105 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011309 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007168 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011309 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007168 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012929 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020653 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009560 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009339 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.018042 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.015150 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009339 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014483 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014237 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013148 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013148 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014237 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012929 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.018042 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.015150 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009339 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020653 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009560 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009339 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014483 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006547 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006547 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006138 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014553 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024005 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008936 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008531 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008246 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024005 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008246 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006269 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007094 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006749 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007747 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008936 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010642 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010642 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006814 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006909 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025195 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.006909 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008557 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006814 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025195 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008557 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008435 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007686 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006138 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014553 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008936 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008936 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008531 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024005 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008246 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024005 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008246 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006749 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007747 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006269 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007094 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006814 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.006909 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006814 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010642 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008557 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006909 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010642 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025195 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025195 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008557 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008435 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007686 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012929 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011412 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009339 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007217 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017618 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009339 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006391 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018708 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006286 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015071 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007273 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014483 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006686 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010447 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008622 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006483 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.008441 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012929 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009339 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007217 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011412 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009339 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015071 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007273 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014483 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006686 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010447 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008622 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.008441 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018708 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006286 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017618 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006391 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.197647
|
||
|
||
Printed all double excitations greater than 0.006117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1955 %
|
||
|
||
Double Excitation Contribution : 3.8045 %
|
||
|
||
||T1||/||T2|| : 5.0284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.691115 |
|
||
| 7 2 | 1 1 | 7 | | 0.691115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.048151 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.069916 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.048151 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.069916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.196159
|
||
|
||
Printed all double excitations greater than 0.039010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9576 %
|
||
|
||
Double Excitation Contribution : 99.0424 %
|
||
|
||
||T1||/||T2|| : 0.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.038432 |
|
||
| 6 3 | 2 1 | 16 | | 0.019948 |
|
||
| 7 2 | 1 1 | 7 | | -0.038433 |
|
||
| 7 2 | 2 1 | 8 | | 0.019949 |
|
||
| 8 1 | 1 2 | 4 | | -0.072693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.671123 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.671115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.019571
|
||
|
||
Printed all double excitations greater than 0.199040
|
||
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= 0.154059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162316 4.416834
|
||
2 0.182666 4.970598
|
||
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= 0.182666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161458 4.393493
|
||
2 0.181828 4.947785
|
||
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= 0.181828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161482 4.394159
|
||
2 0.181852 4.948436
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.012966911417905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3949 %
|
||
|
||
Double Excitation Contribution : 2.6051 %
|
||
|
||
||T1||/||T2|| : 6.1144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.694010 |
|
||
| 7 2 | 1 1 | 7 | | 0.694010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009170 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009170 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.008929 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009958 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.008929 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009958 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011798 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007524 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011798 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007524 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012965 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027787 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013881 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009120 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023798 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019009 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007590 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009120 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014503 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014888 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013520 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013520 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014888 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012965 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023798 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019009 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007590 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009120 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027787 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013881 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009120 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014503 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006786 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006786 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014671 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024077 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009064 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008597 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008274 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024077 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008274 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007059 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006742 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007437 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009064 |
|
||
| 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006482 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011089 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011089 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006857 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006861 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025254 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.006861 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008595 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006857 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025254 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008595 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008492 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007773 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014671 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009064 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009064 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008597 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024077 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008274 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024077 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008274 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006742 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007437 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007059 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006482 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006857 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.006861 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006857 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011089 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008595 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006861 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011089 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025254 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025254 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008595 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008492 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007773 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012965 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007866 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015410 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009120 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007190 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017636 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011854 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010282 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009120 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.019005 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.011684 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014503 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006574 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010279 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008598 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.008517 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012965 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011854 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010282 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009120 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007190 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007866 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015410 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009120 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.011684 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014503 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006574 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010279 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008598 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.008517 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.019005 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.197378
|
||
|
||
Printed all double excitations greater than 0.006456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9264 %
|
||
|
||
Double Excitation Contribution : 4.0736 %
|
||
|
||
||T1||/||T2|| : 4.8527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.689478 |
|
||
| 7 2 | 1 1 | 7 | | 0.689478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.046594 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.067870 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.046594 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.067870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195884
|
||
|
||
Printed all double excitations greater than 0.040366
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162096 4.410867
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162079 4.410392
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.032739648491699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3891 %
|
||
|
||
Double Excitation Contribution : 2.6109 %
|
||
|
||
||T1||/||T2|| : 6.1074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.693974 |
|
||
| 7 2 | 1 1 | 7 | | 0.693974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009177 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009177 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.008960 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009978 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.008960 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009978 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011808 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007531 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011808 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007531 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012964 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027916 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013969 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006490 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009116 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023905 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019087 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007625 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009116 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014503 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014893 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013520 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013520 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014893 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012964 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023905 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019087 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007625 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009116 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027916 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013969 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006490 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009116 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014503 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006792 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006792 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014673 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024076 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009067 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008599 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008274 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024076 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008274 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007056 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006741 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007434 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009067 |
|
||
| 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006493 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011093 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011093 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006857 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006859 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025253 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.006859 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008595 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006857 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025253 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008595 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008496 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007773 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014673 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009067 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009067 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008599 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024076 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008274 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024076 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008274 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006741 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007434 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007056 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006493 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006857 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.006859 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006857 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011093 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008595 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006859 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011093 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025253 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025253 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008595 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008496 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007773 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012964 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007994 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015495 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009116 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007189 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017630 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.012005 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010377 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009116 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.019002 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.011618 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014503 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006574 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010275 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008596 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.008518 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012964 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.012005 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010377 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009116 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007189 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007994 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015495 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009116 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.011618 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014503 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006574 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010275 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008596 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.008518 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.019002 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.197372
|
||
|
||
Printed all double excitations greater than 0.006463
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.734284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1020558444 2.7770807915
|
||
2 0.1315622727 3.5799915513
|
||
3 0.6180401585 16.8177282094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.092762749134565
|
||
@@ 8 2 -109.063256320737153
|
||
@@ 8 3 -108.576778435014006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1065 % / 0.5393 %
|
||
|
||
||T1||/||T2|| : 12.4038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.699766 |
|
||
| 7 2 | 1 1 | 7 | | 0.699766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004963 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004963 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005435 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005383 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005435 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005383 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006603 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004058 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006603 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004058 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005202 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004333 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012915 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006634 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003818 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007328 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007328 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003818 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006807 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012915 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004006 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006634 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005202 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004333 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003689 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003689 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007415 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012481 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003896 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003874 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004209 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004245 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003967 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005059 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003539 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004032 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003442 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003680 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003776 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004312 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003783 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003952 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006135 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005451 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006141 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015789 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004097 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003713 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003509 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012697 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004194 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003507 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003316 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005572 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003319 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004065 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004297 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004314 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003719 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007415 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003967 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004312 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004209 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005059 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003539 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012481 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004245 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003680 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003776 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004032 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003442 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003896 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003874 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006135 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003783 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003952 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003509 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003507 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003316 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005451 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004065 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006141 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015789 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003713 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004194 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005572 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003319 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012697 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004297 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004097 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004314 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003719 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005813 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006664 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004612 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003404 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003699 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005504 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003285 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004869 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009287 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005720 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003575 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007399 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003440 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004409 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005342 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004421 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | -0.003357 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004330 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005813 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006664 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006807 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003285 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004006 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004869 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003699 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004612 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003404 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005720 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003575 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007399 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003440 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004409 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005342 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004421 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004330 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009287 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005504 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | -0.003357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.003214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1242 % / 1.0122 %
|
||
|
||
||T1||/||T2|| : 9.3271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.699439 |
|
||
| 7 2 | 1 1 | 7 | | -0.699439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.025562 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.035652 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.025562 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.035652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6732 % / 97.5197 %
|
||
|
||
||T1||/||T2|| : 0.1357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.041918 |
|
||
| 8 1 | 1 2 | 4 | | -0.120702 |
|
||
| 8 1 | 3 2 | 6 | | -0.027928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.683276 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.683275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.026885
|
||
|
||
|
||
Printed all double excitations greater than 0.198185
|
||
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= 0.618040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107400 2.922502
|
||
2 0.137240 3.734480
|
||
3 0.624148 16.983929
|
||
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= 0.624148
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107156 2.915853
|
||
2 0.136976 3.727315
|
||
3 0.623841 16.975572
|
||
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= 0.623841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107168 2.916185
|
||
2 0.136989 3.727666
|
||
3 0.623856 16.975979
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.570962811433418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1048 % / 0.5449 %
|
||
|
||
||T1||/||T2|| : 12.3661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.699598 |
|
||
| 7 2 | 1 1 | 7 | | 0.699598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005009 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005009 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005562 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005461 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005562 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005461 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006650 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004093 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006650 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004093 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005684 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004653 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013316 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006910 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003860 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007343 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007343 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003860 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006564 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013316 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003917 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006910 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005684 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004653 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003714 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003714 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007426 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012472 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003915 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003871 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004213 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004247 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003964 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005059 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003544 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004036 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003439 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003681 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003746 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004314 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003800 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003969 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006203 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005488 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005760 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015748 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004097 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003548 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003515 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012685 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004196 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003501 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003319 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005570 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003328 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004065 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004299 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004323 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003727 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007426 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003964 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004314 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004213 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005059 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003544 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012472 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004247 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003681 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003746 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004036 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003439 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003915 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003871 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006203 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003800 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003969 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003515 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003501 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003319 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005488 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004065 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005760 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015748 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003548 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004196 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005570 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003328 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012685 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004299 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004097 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004323 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003727 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005815 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006665 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004082 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003729 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003695 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005503 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003821 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003450 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004855 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009274 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005426 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003480 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007397 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003425 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004392 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005325 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004407 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | -0.003348 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004336 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005815 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006665 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006564 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003821 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003917 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003450 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004855 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003695 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004082 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003729 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005426 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003480 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007397 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003425 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004392 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005325 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004407 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004336 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009274 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005503 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | -0.003348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199349
|
||
|
||
|
||
Printed all double excitations greater than 0.003224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1226 % / 1.0127 %
|
||
|
||
||T1||/||T2|| : 9.3317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.699300 |
|
||
| 7 2 | 1 1 | 7 | | -0.699300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.025177 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.035347 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.025177 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.035347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198861
|
||
|
||
|
||
Printed all double excitations greater than 0.021310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6707 % / 97.4761 %
|
||
|
||
||T1||/||T2|| : 0.1374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.042829 |
|
||
| 8 1 | 1 2 | 4 | | -0.122117 |
|
||
| 8 1 | 3 2 | 6 | | -0.028050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682883 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.027227
|
||
|
||
|
||
Printed all double excitations greater than 0.198138
|
||
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= 0.136989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120884 3.289430
|
||
2 0.151998 4.136072
|
||
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= 0.151998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120591 3.281443
|
||
2 0.151666 4.127052
|
||
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= 0.151666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120597 3.281617
|
||
2 0.151673 4.127242
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.043145245130205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3407 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1004 % / 0.5589 %
|
||
|
||
||T1||/||T2|| : 12.2753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.699119 |
|
||
| 7 2 | 1 1 | 7 | | 0.699119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005159 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005159 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005890 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005658 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005890 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005658 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006781 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004187 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006781 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004187 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006841 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005422 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014241 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007557 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003413 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003947 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007342 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007342 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003947 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005895 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014241 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003683 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007557 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003413 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006841 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005422 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003794 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003794 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007445 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012421 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003945 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003841 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004219 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004246 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003938 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005056 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003556 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004040 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003421 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003669 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003658 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004313 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003849 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004016 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006374 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005564 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004705 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015587 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004076 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003532 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012621 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004197 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003479 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003324 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005553 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003349 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004059 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004299 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004336 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003743 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007445 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003938 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004313 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004219 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005056 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003556 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012421 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004246 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003669 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003658 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004040 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003421 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003945 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003841 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006374 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003849 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004016 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003532 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003479 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003324 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005564 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004059 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004705 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015587 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004197 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005553 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003349 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012621 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004299 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004076 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004336 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003743 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005805 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006653 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004522 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003680 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005448 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005128 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004226 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004829 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009169 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004590 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007374 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003377 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004324 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005254 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004366 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | -0.003322 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004348 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005805 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006653 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005895 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005128 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003683 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004226 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004829 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003680 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004522 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004590 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007374 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003377 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004324 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005254 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004366 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004348 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009169 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005448 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | -0.003322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.003248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8739 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1183 % / 1.0078 %
|
||
|
||
||T1||/||T2|| : 9.3702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.698919 |
|
||
| 7 2 | 1 1 | 7 | | -0.698919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.023951 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.034295 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.023951 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.034295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198871
|
||
|
||
|
||
Printed all double excitations greater than 0.021224
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121201 3.298059
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121190 3.297754
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.073628367642556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 0.5594 %
|
||
|
||
||T1||/||T2|| : 12.2717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.699098 |
|
||
| 7 2 | 1 1 | 7 | | 0.699098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005166 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005166 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005904 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005669 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005904 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005669 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006787 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004192 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006787 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004192 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006887 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005457 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014275 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007585 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003425 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003948 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007339 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007339 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003948 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005868 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014275 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003674 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007585 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003425 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006887 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005457 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003799 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003799 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007446 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012418 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003945 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003838 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004219 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004246 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003936 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005056 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003556 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004040 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003419 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003668 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003656 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004313 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003852 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004019 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006382 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005564 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004662 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015575 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004073 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003533 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012618 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004197 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003478 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003324 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005552 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003350 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004058 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004299 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004337 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003743 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007446 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003936 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004313 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004219 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005056 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003556 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012418 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004246 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003668 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003656 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004040 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003419 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003945 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003838 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006382 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003852 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004019 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003533 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003478 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003324 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005564 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004058 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004662 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015575 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004197 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005552 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003350 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012618 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004299 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004073 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004337 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003743 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005804 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006651 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004556 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003679 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005442 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005180 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004259 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004828 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009159 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004558 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007372 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003375 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004321 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005250 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004363 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | -0.003320 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004349 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005804 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006651 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005868 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005180 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003674 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004259 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004828 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003679 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004556 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004558 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007372 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003375 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004321 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005250 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004363 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004349 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009159 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005442 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | -0.003320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199339
|
||
|
||
|
||
Printed all double excitations greater than 0.003249
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.6748259918
|
||
Total MP2 energy: -109.2309946148
|
||
Total CC2 energy: -109.2685587952
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6290832 | 17.11822 | 138067.801 | 92.00 |
|
||
| ^1Ag | 2 | 0.6525498 | 17.75678 | 143218.130 | 86.06 |
|
||
| ^1Ag | 3 | 0.7361574 | 20.03186 | 161567.871 | 72.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5912788 | 16.08952 | 129770.700 | 96.40 |
|
||
| ^3Ag | 2 | 0.6176144 | 16.80614 | 135550.687 | 96.87 |
|
||
| ^3Ag | 3 | 0.7268811 | 19.77944 | 159531.961 | 94.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4590218 | 12.49062 | 100743.632 | 81.24 |
|
||
| ^1B3u | 2 | 0.6593515 | 17.94187 | 144710.919 | 95.36 |
|
||
| ^1B3u | 3 | 0.7435769 | 20.23376 | 163196.268 | 90.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3911216 | 10.64296 | 85841.261 | 95.95 |
|
||
| ^3B3u | 2 | 0.6361261 | 17.30987 | 139613.551 | 98.60 |
|
||
| ^3B3u | 3 | 0.7302247 | 19.87043 | 160265.805 | 95.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4590218 | 12.49062 | 100743.641 | 81.24 |
|
||
| ^1B2u | 2 | 0.6593512 | 17.94186 | 144710.863 | 95.36 |
|
||
| ^1B2u | 3 | 0.7435756 | 20.23372 | 163195.982 | 90.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3911227 | 10.64299 | 85841.502 | 95.95 |
|
||
| ^3B2u | 2 | 0.6361258 | 17.30986 | 139613.468 | 98.60 |
|
||
| ^3B2u | 3 | 0.7302240 | 19.87041 | 160265.645 | 95.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7397597 | 20.12989 | 162358.489 | 74.14 |
|
||
| ^1B1g | 2 | 0.7477767 | 20.34804 | 164118.020 | 75.83 |
|
||
| ^1B1g | 3 | 0.9517849 | 25.89938 | 208892.638 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7393461 | 20.11863 | 162267.703 | 93.52 |
|
||
| ^3B1g | 2 | 0.7470047 | 20.32703 | 163948.584 | 91.99 |
|
||
| ^3B1g | 3 | 0.9522099 | 25.91095 | 208985.920 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2709256 | 7.37226 | 59461.298 | 97.04 |
|
||
| ^1B1u | 2 | 0.3671832 | 9.99156 | 80587.398 | 96.19 |
|
||
| ^1B1u | 3 | 0.5457727 | 14.85123 | 119783.256 | 93.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1539032 | 4.18792 | 33777.847 | 99.34 |
|
||
| ^3B1u | 2 | 0.2001820 | 5.44723 | 43934.864 | 99.30 |
|
||
| ^3B1u | 3 | 0.3956907 | 10.76729 | 86844.062 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2362157 | 6.42776 | 51843.357 | 93.90 |
|
||
| ^1B2g | 2 | 0.4740420 | 12.89934 | 104040.185 | 97.28 |
|
||
| ^1B2g | 3 | 0.7203724 | 19.60233 | 158103.467 | 82.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2005326 | 5.45677 | 44011.823 | 98.32 |
|
||
| ^3B2g | 2 | 0.4274713 | 11.63208 | 93819.097 | 99.26 |
|
||
| ^3B2g | 3 | 0.7028719 | 19.12612 | 154262.545 | 96.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2362157 | 6.42776 | 51843.357 | 93.90 |
|
||
| ^1B3g | 2 | 0.4740420 | 12.89934 | 104040.185 | 97.28 |
|
||
| ^1B3g | 3 | 0.7203724 | 19.60233 | 158103.467 | 82.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2005326 | 5.45677 | 44011.823 | 98.32 |
|
||
| ^3B3g | 2 | 0.4274713 | 11.63208 | 93819.097 | 99.26 |
|
||
| ^3B3g | 3 | 0.7028719 | 19.12612 | 154262.545 | 96.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2420558 | 6.58667 | 53125.103 | 97.55 |
|
||
| ^1Au | 2 | 0.2709257 | 7.37226 | 59461.319 | 97.04 |
|
||
| ^1Au | 3 | 0.8799119 | 23.94362 | 193118.336 | 91.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2001811 | 5.44721 | 43934.679 | 99.30 |
|
||
| ^3Au | 2 | 0.2388612 | 6.49974 | 52423.980 | 99.08 |
|
||
| ^3Au | 3 | 0.8749838 | 23.80952 | 192036.746 | 97.86 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6394756009
|
||
2 ^1Ag -108.6160089733
|
||
3 ^1Ag -108.5324014010
|
||
1 ^3Ag -108.6772799739
|
||
2 ^3Ag -108.6509444173
|
||
3 ^3Ag -108.5416776913
|
||
1 ^1B3u -108.8095370294
|
||
2 ^1B3u -108.6092073270
|
||
3 ^1B3u -108.5249818782
|
||
1 ^3B3u -108.8774372293
|
||
2 ^3B3u -108.6324326454
|
||
3 ^3B3u -108.5383340529
|
||
1 ^1B2u -108.8095369873
|
||
2 ^1B2u -108.6092075815
|
||
3 ^1B2u -108.5249831845
|
||
1 ^3B2u -108.8774361287
|
||
2 ^3B2u -108.6324330215
|
||
3 ^3B2u -108.5383347804
|
||
1 ^1B1g -108.5287990827
|
||
2 ^1B1g -108.5207820667
|
||
3 ^1B1g -108.3167738952
|
||
1 ^3B1g -108.5292127344
|
||
2 ^3B1g -108.5215540753
|
||
3 ^3B1g -108.3163488734
|
||
1 ^1B1u -108.9976331853
|
||
2 ^1B1u -108.9013755892
|
||
3 ^1B1u -108.7227861195
|
||
1 ^3B1u -109.1146555991
|
||
2 ^3B1u -109.0683768238
|
||
3 ^3B1u -108.8728681308
|
||
1 ^1B2g -109.0323430787
|
||
2 ^1B2g -108.7945168275
|
||
3 ^1B2g -108.5481863870
|
||
1 ^3B2g -109.0680261710
|
||
2 ^3B2g -108.8410875303
|
||
3 ^3B2g -108.5656869152
|
||
1 ^1B3g -109.0323430787
|
||
2 ^1B3g -108.7945168275
|
||
3 ^1B3g -108.5481863870
|
||
1 ^3B3g -109.0680261710
|
||
2 ^3B3g -108.8410875303
|
||
3 ^3B3g -108.5656869152
|
||
1 ^1Au -109.0265030114
|
||
2 ^1Au -108.9976330909
|
||
3 ^1Au -108.3886469060
|
||
1 ^3Au -109.0683776657
|
||
2 ^3Au -109.0296975649
|
||
3 ^3Au -108.3935749912
|
||
|
||
|
||
Total SCF energy: -108.6748259918
|
||
Total RSTAR energy: -109.2685587952
|
||
Total CCSD energy: -109.1471440013
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3138485 | 8.54025 | 68881.787 | 0.98 |
|
||
| ^1Ag | 2 | 0.3752940 | 10.21227 | 82367.522 | 0.03 |
|
||
| ^1Ag | 3 | 0.4521748 | 12.30430 | 99240.902 | 6.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5046852 | 13.73318 | 110765.606 | 9.79 |
|
||
| ^3Ag | 2 | 0.5638095 | 15.34204 | 123741.878 | 51.15 |
|
||
| ^3Ag | 3 | 0.6023978 | 16.39208 | 132211.034 | 94.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3897974 | 10.60693 | 85550.634 | 34.36 |
|
||
| ^1B3u | 2 | 0.4979212 | 13.54912 | 109281.069 | 31.48 |
|
||
| ^1B3u | 3 | 0.5239887 | 14.25846 | 115002.223 | 36.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3714689 | 10.10818 | 81527.989 | 86.58 |
|
||
| ^3B3u | 2 | 0.3810298 | 10.36835 | 83626.373 | 8.91 |
|
||
| ^3B3u | 3 | 0.4456711 | 12.12733 | 97813.496 | 34.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3897970 | 10.60692 | 85550.551 | 34.36 |
|
||
| ^1B2u | 2 | 0.4583287 | 12.47176 | 100591.523 | 0.06 |
|
||
| ^1B2u | 3 | 0.4979209 | 13.54912 | 109280.998 | 31.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3714689 | 10.10818 | 81527.989 | 86.58 |
|
||
| ^3B2u | 2 | 0.3810298 | 10.36835 | 83626.373 | 8.91 |
|
||
| ^3B2u | 3 | 0.4456711 | 12.12733 | 97813.496 | 34.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3752937 | 10.21226 | 82367.448 | 0.02 |
|
||
| ^1B1g | 2 | 0.4521762 | 12.30434 | 99241.203 | 3.68 |
|
||
| ^1B1g | 3 | 0.4542304 | 12.36024 | 99692.052 | 0.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3121974 | 8.49532 | 68519.412 | 0.23 |
|
||
| ^3B1g | 2 | 0.3719523 | 10.12134 | 81634.102 | 0.84 |
|
||
| ^3B1g | 3 | 0.4732827 | 12.87868 | 103873.548 | 10.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2019748 | 5.49601 | 44328.351 | 95.32 |
|
||
| ^1B1u | 2 | 0.3316273 | 9.02404 | 72783.772 | 95.59 |
|
||
| ^1B1u | 3 | 0.5877790 | 15.99428 | 129002.579 | 93.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0610789 | 1.66204 | 13405.269 | 99.42 |
|
||
| ^3B1u | 2 | 0.1267412 | 3.44880 | 27816.474 | 99.32 |
|
||
| ^3B1u | 3 | 0.3561845 | 9.69227 | 78173.461 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2018779 | 5.49338 | 44307.067 | 94.50 |
|
||
| ^1B2g | 2 | 0.4071179 | 11.07824 | 89352.040 | 95.89 |
|
||
| ^1B2g | 3 | 0.6181086 | 16.81959 | 135659.145 | 52.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1579987 | 4.29936 | 34676.705 | 98.78 |
|
||
| ^3B2g | 2 | 0.3583531 | 9.75128 | 78649.412 | 99.07 |
|
||
| ^3B2g | 3 | 0.6248242 | 17.00233 | 137133.057 | 78.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2018779 | 5.49338 | 44307.067 | 94.50 |
|
||
| ^1B3g | 2 | 0.4071179 | 11.07824 | 89352.040 | 95.89 |
|
||
| ^1B3g | 3 | 0.6181086 | 16.81959 | 135659.145 | 52.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1579987 | 4.29936 | 34676.705 | 98.78 |
|
||
| ^3B3g | 2 | 0.3583531 | 9.75128 | 78649.412 | 99.07 |
|
||
| ^3B3g | 3 | 0.6248242 | 17.00233 | 137133.057 | 78.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1794347 | 4.88267 | 39381.368 | 96.81 |
|
||
| ^1Au | 2 | 0.2019749 | 5.49602 | 44328.370 | 95.32 |
|
||
| ^1Au | 3 | 0.8237855 | 22.41634 | 180800.025 | 80.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1267409 | 3.44880 | 27816.422 | 99.32 |
|
||
| ^3Au | 2 | 0.1652834 | 4.49759 | 36275.513 | 98.90 |
|
||
| ^3Au | 3 | 0.7342844 | 19.98089 | 161156.795 | 3.37 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8332954861
|
||
2 ^1Ag -108.7718499549
|
||
3 ^1Ag -108.6949691780
|
||
1 ^3Ag -108.6424587593
|
||
2 ^3Ag -108.5833345168
|
||
3 ^3Ag -108.5447462027
|
||
1 ^1B3u -108.7573466270
|
||
2 ^1B3u -108.6492228079
|
||
3 ^1B3u -108.6231553149
|
||
1 ^3B3u -108.7756751476
|
||
2 ^3B3u -108.7661142048
|
||
3 ^3B3u -108.7014729174
|
||
1 ^1B2u -108.7573470046
|
||
2 ^1B2u -108.6888152936
|
||
3 ^1B2u -108.6492231351
|
||
1 ^3B2u -108.7756751473
|
||
2 ^3B2u -108.7661142054
|
||
3 ^3B2u -108.7014729185
|
||
1 ^1B1g -108.7718502905
|
||
2 ^1B1g -108.6949678039
|
||
3 ^1B1g -108.6929135852
|
||
1 ^3B1g -108.8349465861
|
||
2 ^3B1g -108.7751916619
|
||
3 ^3B1g -108.6738612904
|
||
1 ^1B1u -108.9451691712
|
||
2 ^1B1u -108.8155167298
|
||
3 ^1B1u -108.5593649987
|
||
1 ^3B1u -109.0860651020
|
||
2 ^3B1u -109.0204028175
|
||
3 ^3B1u -108.7909594998
|
||
1 ^1B2g -108.9452661499
|
||
2 ^1B2g -108.7400261492
|
||
3 ^1B2g -108.5290354492
|
||
1 ^3B2g -108.9891453048
|
||
2 ^3B2g -108.7887909088
|
||
3 ^3B2g -108.5223198145
|
||
1 ^1B3g -108.9452661499
|
||
2 ^1B3g -108.7400261492
|
||
3 ^1B3g -108.5290354492
|
||
1 ^3B3g -108.9891453048
|
||
2 ^3B3g -108.7887909088
|
||
3 ^3B3g -108.5223198145
|
||
1 ^1Au -108.9677092860
|
||
2 ^1Au -108.9451690862
|
||
3 ^1Au -108.3233584663
|
||
1 ^3Au -109.0204030553
|
||
2 ^3Au -108.9818606005
|
||
3 ^3Au -108.4128596075
|
||
|
||
|
||
Total SCF energy: -108.6748259918
|
||
Total RSTAR energy: -109.1471440013
|
||
Total CC3 energy: -109.1948185935
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2472448 | 6.72787 | 54263.958 | 0.72 |
|
||
| ^1Ag | 2 | 0.3160098 | 8.59906 | 69356.136 | 0.02 |
|
||
| ^1Ag | 3 | 0.3749181 | 10.20204 | 82285.005 | 0.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4170612 | 11.34881 | 91534.344 | 2.99 |
|
||
| ^3Ag | 2 | 0.4789940 | 13.03409 | 105127.021 | 14.17 |
|
||
| ^3Ag | 3 | 0.5836473 | 15.88185 | 128095.771 | 93.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3163359 | 8.60794 | 69427.701 | 13.17 |
|
||
| ^1B3u | 2 | 0.3731966 | 10.15520 | 81907.183 | 0.04 |
|
||
| ^1B3u | 3 | 0.4170996 | 11.34986 | 91542.786 | 3.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2930785 | 7.97507 | 64323.300 | 3.14 |
|
||
| ^3B3u | 2 | 0.3227201 | 8.78166 | 70828.885 | 40.58 |
|
||
| ^3B3u | 3 | 0.3456517 | 9.40566 | 75861.779 | 0.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3163359 | 8.60794 | 69427.700 | 13.17 |
|
||
| ^1B2u | 2 | 0.3731966 | 10.15520 | 81907.183 | 0.04 |
|
||
| ^1B2u | 3 | 0.4171013 | 11.34990 | 91543.163 | 3.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2930786 | 7.97507 | 64323.314 | 3.13 |
|
||
| ^3B2u | 2 | 0.3227082 | 8.78134 | 70826.256 | 40.56 |
|
||
| ^3B2u | 3 | 0.3865305 | 10.51803 | 84833.631 | 55.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3160098 | 8.59906 | 69356.129 | 0.02 |
|
||
| ^1B1g | 2 | 0.3749142 | 10.20193 | 82284.146 | 0.19 |
|
||
| ^1B1g | 3 | 0.3870183 | 10.53130 | 84940.698 | 1.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2496273 | 6.79270 | 54786.856 | 0.21 |
|
||
| ^3B1g | 2 | 0.3012231 | 8.19670 | 66110.833 | 0.61 |
|
||
| ^3B1g | 3 | 0.3983783 | 10.84043 | 87433.939 | 3.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1818514 | 4.94843 | 39911.772 | 95.93 |
|
||
| ^1B1u | 2 | 0.2636986 | 7.17560 | 57875.157 | 96.32 |
|
||
| ^1B1u | 3 | 0.5079715 | 13.82261 | 111486.862 | 92.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0673284 | 1.83210 | 14776.873 | 99.36 |
|
||
| ^3B1u | 2 | 0.1211896 | 3.29774 | 26598.043 | 99.34 |
|
||
| ^3B1u | 3 | 0.3488123 | 9.49166 | 76555.443 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1920971 | 5.22723 | 42160.433 | 94.10 |
|
||
| ^1B2g | 2 | 0.3869995 | 10.53079 | 84936.581 | 95.39 |
|
||
| ^1B2g | 3 | 0.5524440 | 15.03277 | 121247.453 | 35.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1516528 | 4.12668 | 33283.944 | 98.70 |
|
||
| ^3B2g | 2 | 0.3449489 | 9.38654 | 75707.527 | 98.98 |
|
||
| ^3B2g | 3 | 0.5439260 | 14.80098 | 119377.955 | 18.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1920971 | 5.22723 | 42160.433 | 94.10 |
|
||
| ^1B3g | 2 | 0.3869995 | 10.53079 | 84936.581 | 95.39 |
|
||
| ^1B3g | 3 | 0.5524440 | 15.03277 | 121247.453 | 35.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1516528 | 4.12668 | 33283.944 | 98.70 |
|
||
| ^3B3g | 2 | 0.3449489 | 9.38654 | 75707.527 | 98.98 |
|
||
| ^3B3g | 3 | 0.5439260 | 14.80098 | 119377.955 | 18.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1620789 | 4.41039 | 35572.216 | 97.39 |
|
||
| ^1Au | 2 | 0.1818517 | 4.94844 | 39911.831 | 95.93 |
|
||
| ^1Au | 3 | 0.7656015 | 20.83308 | 168030.113 | 0.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1211902 | 3.29775 | 26598.180 | 99.34 |
|
||
| ^3Au | 2 | 0.1516733 | 4.12724 | 33288.452 | 98.87 |
|
||
| ^3Au | 3 | 0.6238558 | 16.97598 | 136920.517 | 1.85 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9475738070
|
||
2 ^1Ag -108.8788087838
|
||
3 ^1Ag -108.8199005202
|
||
1 ^3Ag -108.7777574322
|
||
2 ^3Ag -108.7158246391
|
||
3 ^3Ag -108.6111713124
|
||
1 ^1B3u -108.8784827109
|
||
2 ^1B3u -108.8216220052
|
||
3 ^1B3u -108.7777189646
|
||
1 ^3B3u -108.9017400695
|
||
2 ^3B3u -108.8720984454
|
||
3 ^3B3u -108.8491668914
|
||
1 ^1B2u -108.8784827114
|
||
2 ^1B2u -108.8216220037
|
||
3 ^1B2u -108.7777172484
|
||
1 ^3B2u -108.9017400093
|
||
2 ^3B2u -108.8721104220
|
||
3 ^3B2u -108.8082881286
|
||
1 ^1B1g -108.8788088161
|
||
2 ^1B1g -108.8199044336
|
||
3 ^1B1g -108.8078002932
|
||
1 ^3B1g -108.9451913074
|
||
2 ^3B1g -108.8935954711
|
||
3 ^3B1g -108.7964402498
|
||
1 ^1B1u -109.0129671782
|
||
2 ^1B1u -108.9311199723
|
||
3 ^1B1u -108.6868470701
|
||
1 ^3B1u -109.1274902055
|
||
2 ^3B1u -109.0736289897
|
||
3 ^3B1u -108.8460063266
|
||
1 ^1B2g -109.0027215265
|
||
2 ^1B2g -108.8078190538
|
||
3 ^1B2g -108.6423745456
|
||
1 ^3B2g -109.0431657828
|
||
2 ^3B2g -108.8498697145
|
||
3 ^3B2g -108.6508926058
|
||
1 ^1B3g -109.0027215265
|
||
2 ^1B3g -108.8078190538
|
||
3 ^1B3g -108.6423745456
|
||
1 ^3B3g -109.0431657828
|
||
2 ^3B3g -108.8498697145
|
||
3 ^3B3g -108.6508926058
|
||
1 ^1Au -109.0327396485
|
||
2 ^1Au -109.0129669114
|
||
3 ^1Au -108.4292170574
|
||
1 ^3Au -109.0736283676
|
||
2 ^3Au -109.0431452451
|
||
3 ^3Au -108.5709628114
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 9114.746 1979.555
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:06:48 2019
|
||
Host name : nazare024.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 31 minutes 55 seconds
|
||
Total wall time used in DALTON: 33 minutes 0 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:06:48 2019
|
||
Host name : nazare024.cluster
|