18291 lines
843 KiB
Plaintext
18291 lines
843 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 09:25:14 2019
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Host name : nazare090.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
|
||
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 2.000
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 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 1.00000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
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 1.0000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
|
||
|
||
|
||
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: 1.058354 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.058354
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.842520 0.000000 1.000000 0.000000
|
||
IC 7.842520 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 64440.89 MHz ( 2.149517 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 24.500000000000 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 0.38 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.10 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
|
||
-15.710764 -1.377456 -0.467665
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.656200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.656200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.698929 -0.810175 -0.212611
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.361200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.361200
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:25:14 2019
|
||
Host name : nazare090.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 -108.610148846 3.10D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.006777
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.970644246 6.30D-01 -3.60D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.993149
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.985848318 1.18D-01 -1.52D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000109
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.986920180 2.52D-02 -1.07D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999456
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.986979833 3.47D-03 -5.97D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999649
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.986981089 2.97D-04 -1.26D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999636
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.986981095 2.69D-05 -6.05D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999639
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.986981095 4.30D-06 -7.58D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999639
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.986981095 5.34D-07 -2.16D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.986981095481 5.34D-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 -15.66860740 -1.49961353 -0.63665253 0.40509851 0.53522729
|
||
1.04573267 1.58276594 2.02943754 3.02772386 3.84316231
|
||
4.53056967 4.77984336 5.69643766 7.37847394 8.83656990
|
||
11.64199529
|
||
|
||
2 B3u -0.63036869 0.52079656 1.36545603 2.58351988 3.93765154
|
||
4.02748543 5.41959981 5.52492624
|
||
|
||
3 B2u -0.63036869 0.52079656 1.36545603 2.58351988 3.93765154
|
||
4.02748543 5.41959981 5.52492624
|
||
|
||
4 B1g 1.04573267 3.84316231 4.77984336
|
||
|
||
5 B1u -15.66409231 -0.76527181 0.41930354 0.73930838 1.13561779
|
||
1.52737383 1.88924042 2.36397251 4.55912485 4.91382431
|
||
5.09430571 5.40049578 6.31202719 11.10954755 12.12822854
|
||
24.63832930
|
||
|
||
6 B2g 0.18000472 0.71571446 1.93742371 3.19659652 4.47974528
|
||
4.77541090 6.23050637 7.03936253
|
||
|
||
7 B3g 0.18000472 0.71571446 1.93742371 3.19659652 4.47974528
|
||
4.77541090 6.23050637 7.03936253
|
||
|
||
8 Au 1.52737383 4.91382431 5.40049578
|
||
|
||
E(LUMO) : 0.18000472 au (symmetry 7)
|
||
- E(HOMO) : -0.63036869 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.81037341 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.165 0.033
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.986981095481
|
||
@ Nuclear repulsion: 24.500000000000
|
||
@ Electronic energy: -133.486981095481
|
||
|
||
@ Final gradient norm: 0.000000533979
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:25:14 2019
|
||
Host name : nazare090.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 0.7040 -0.0296 0.0125 0.0362 0.0495 -0.0000 -0.2279
|
||
2 N :s -0.0088 0.5989 0.2673 -0.1687 0.1458 -0.0000 -1.2652
|
||
3 N :s 0.0044 -0.0039 -0.0155 -0.5494 0.0535 0.0000 0.8254
|
||
4 N :s 0.0000 -0.1321 0.1997 2.1616 0.1072 0.0000 -1.3373
|
||
5 N :pz -0.0057 -0.3779 0.7108 -0.1474 -0.0811 -0.0000 0.2854
|
||
6 N :pz 0.0039 0.0802 -0.0707 -0.0796 -0.8269 0.0000 -0.8694
|
||
7 N :pz 0.0020 0.1067 -0.0936 -0.1084 1.3965 0.0000 0.8682
|
||
8 N :dxx 0.0006 -0.0041 0.0030 -0.0582 -0.0085 0.0032 0.1028
|
||
9 N :dyy 0.0006 -0.0041 0.0030 -0.0582 -0.0085 -0.0032 0.1028
|
||
10 N :dzz 0.0011 0.0143 -0.0134 -0.0706 0.0349 -0.0000 0.1182
|
||
11 N :dxx 0.0015 -0.0073 -0.0045 -0.4085 0.0509 -0.3009 0.8459
|
||
12 N :dyy 0.0015 -0.0073 -0.0045 -0.4085 0.0509 0.3009 0.8459
|
||
13 N :dzz 0.0011 0.0065 -0.0162 -0.4477 -0.0384 0.0000 0.1603
|
||
14 N :fxxz -0.0002 -0.0007 -0.0003 -0.0022 0.0538 0.0019 0.0348
|
||
15 N :fyyz -0.0002 -0.0007 -0.0003 -0.0022 0.0538 -0.0019 0.0348
|
||
16 N :fzzz -0.0001 -0.0046 0.0029 0.0067 0.0665 -0.0000 0.0695
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5394 0.2396 0.0000 -0.3067 0.0000 0.4727
|
||
2 N :s 2.4546 0.9983 -0.0000 -1.1511 0.0000 1.4859
|
||
3 N :s -0.3680 0.1688 0.0000 0.7069 -0.0000 -0.7510
|
||
4 N :s 0.0044 -0.7214 -0.0000 -0.1844 -0.0000 -0.0249
|
||
5 N :pz 1.0848 -2.2765 -0.0000 0.2851 -0.0000 0.1330
|
||
6 N :pz -1.8891 3.7168 0.0000 -1.2490 0.0000 -4.1199
|
||
7 N :pz 0.4654 0.5441 0.0000 0.5123 0.0000 0.4631
|
||
8 N :dxx -0.0690 -0.0121 0.0990 -0.1160 -0.3991 -0.0738
|
||
9 N :dyy -0.0690 -0.0121 -0.0990 -0.1160 0.3991 -0.0738
|
||
10 N :dzz -0.0374 -0.0070 -0.0000 0.5811 0.0000 -0.1082
|
||
11 N :dxx -0.2451 0.1787 -0.0992 0.4540 0.1651 -0.2612
|
||
12 N :dyy -0.2451 0.1787 0.0992 0.4540 -0.1651 -0.2612
|
||
13 N :dzz -0.9272 -0.4159 0.0000 -0.2052 -0.0000 -0.1336
|
||
14 N :fxxz 0.1083 -0.1751 -0.2931 0.1230 -0.0896 0.6002
|
||
15 N :fyyz 0.1083 -0.1751 0.2931 0.1230 0.0896 0.6002
|
||
16 N :fzzz 0.1505 -0.3519 -0.0000 0.1908 -0.0000 0.6762
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6381 -0.0735 0.0442 -3.0576 -0.0000 -0.6006 -0.3532
|
||
2 N :px -0.0223 -1.0223 0.5397 4.7115 0.0000 0.3803 3.4280
|
||
3 N :px -0.0425 0.8133 -0.1640 0.4104 -0.0000 0.2028 -0.2774
|
||
4 N :dxz -0.0214 0.0167 0.0027 0.0352 -0.0000 -0.5489 -0.4856
|
||
5 N :dxz -0.0382 0.0527 0.6615 0.0403 0.0000 0.3395 0.2948
|
||
6 N :fxxx -0.0001 0.0731 -0.0284 -0.3300 -0.1369 -0.0436 -0.4575
|
||
7 N :fxyy -0.0001 0.0731 -0.0284 -0.3300 0.4106 -0.0436 -0.4575
|
||
8 N :fxzz 0.0065 0.0699 -0.0203 -0.3780 -0.0000 0.2235 -0.6821
|
||
|
||
Orbital 8
|
||
1 N :px 0.8955
|
||
2 N :px -3.2734
|
||
4 N :dxz -0.4439
|
||
5 N :dxz 0.2777
|
||
6 N :fxxx 0.5538
|
||
7 N :fxyy 0.5538
|
||
8 N :fxzz 0.0992
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6381 -0.0735 0.0442 -3.0576 0.0000 -0.6006 -0.3532
|
||
2 N :py -0.0223 -1.0223 0.5397 4.7115 -0.0000 0.3803 3.4280
|
||
3 N :py -0.0425 0.8133 -0.1640 0.4104 0.0000 0.2028 -0.2774
|
||
4 N :dyz -0.0214 0.0167 0.0027 0.0352 -0.0000 -0.5489 -0.4856
|
||
5 N :dyz -0.0382 0.0527 0.6615 0.0403 0.0000 0.3395 0.2948
|
||
6 N :fxxy -0.0001 0.0731 -0.0284 -0.3300 0.4106 -0.0436 -0.4575
|
||
7 N :fyyy -0.0001 0.0731 -0.0284 -0.3300 -0.1369 -0.0436 -0.4575
|
||
8 N :fyzz 0.0065 0.0699 -0.0203 -0.3780 0.0000 0.2235 -0.6821
|
||
|
||
Orbital 8
|
||
1 N :py 0.8955
|
||
2 N :py -3.2734
|
||
4 N :dyz -0.4439
|
||
5 N :dyz 0.2777
|
||
6 N :fxxy 0.5538
|
||
7 N :fyyy 0.5538
|
||
8 N :fyzz 0.0992
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0065 -0.1981 0.7982
|
||
2 N :dxy 0.6017 0.1985 -0.3302
|
||
3 N :fxyz -0.0038 0.5862 0.1792
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7045 0.0017 -0.0432 -0.0166 0.0481 -0.0000 0.1151
|
||
2 N :s -0.0090 0.6391 -0.4465 0.0326 -0.2993 -0.0000 0.8657
|
||
3 N :s 0.0036 0.0062 -0.1663 0.9297 -0.2378 -0.0000 -1.5717
|
||
4 N :s -0.0024 0.0296 -5.1194 -15.6836 8.9163 0.0000 6.5351
|
||
5 N :pz -0.0046 0.3359 -0.0128 0.2171 0.6560 0.0000 0.7932
|
||
6 N :pz 0.0048 -0.0246 0.1181 0.8617 -0.5064 -0.0000 0.5398
|
||
7 N :pz 0.0022 -0.0240 3.2233 5.0921 -3.7559 -0.0000 -1.4285
|
||
8 N :dxx 0.0005 0.0022 -0.0239 0.0931 -0.0355 0.0110 -0.1731
|
||
9 N :dyy 0.0005 0.0022 -0.0239 0.0931 -0.0355 -0.0110 -0.1731
|
||
10 N :dzz 0.0013 -0.0012 -0.0110 0.0589 0.0232 0.0000 -0.1363
|
||
11 N :dxx 0.0014 0.0063 -0.0584 0.7958 -0.3996 -0.4622 -1.1614
|
||
12 N :dyy 0.0014 0.0063 -0.0584 0.7958 -0.3996 0.4622 -1.1614
|
||
13 N :dzz 0.0013 -0.0007 -0.2884 0.4477 0.3476 -0.0000 -1.5480
|
||
14 N :fxxz -0.0001 0.0012 0.0131 -0.0340 0.0024 0.0048 0.0354
|
||
15 N :fyyz -0.0001 0.0012 0.0131 -0.0340 0.0024 -0.0048 0.0354
|
||
16 N :fzzz -0.0004 0.0013 0.0243 0.0145 -0.0448 0.0000 0.0311
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.3786 -0.0767 0.0000 -0.0440 -0.0000
|
||
2 N :s 1.9799 0.0954 0.0000 -0.1332 -0.0000
|
||
3 N :s -0.3799 1.7933 -0.0000 0.0913 0.0000
|
||
4 N :s 8.4128 0.0455 0.0000 2.0843 -0.0000
|
||
5 N :pz -1.2745 1.2923 0.0000 -1.3576 0.0000
|
||
6 N :pz -0.0173 -3.1480 -0.0000 1.0204 -0.0000
|
||
7 N :pz -2.8348 -1.2508 -0.0000 -0.2515 0.0000
|
||
8 N :dxx -0.0304 0.2575 0.4106 0.0887 0.0982
|
||
9 N :dyy -0.0304 0.2575 -0.4106 0.0887 -0.0982
|
||
10 N :dzz -0.0779 0.2075 -0.0000 0.0250 0.0000
|
||
11 N :dxx -0.8158 0.4996 -0.3024 -0.2733 0.1297
|
||
12 N :dyy -0.8158 0.4996 0.3024 -0.2733 -0.1297
|
||
13 N :dzz 0.2768 1.6888 -0.0000 0.0471 -0.0000
|
||
14 N :fxxz -0.0769 -0.0813 0.1106 0.3052 -0.4781
|
||
15 N :fyyz -0.0769 -0.0813 -0.1106 0.3052 0.4781
|
||
16 N :fzzz -0.0607 -0.2724 -0.0000 -0.2514 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6585 0.3245 -0.6624 -3.2758 -0.0000 -0.3884 -2.2025
|
||
2 N :px -0.1301 0.9062 -0.1443 5.5383 0.0000 0.4095 7.9939
|
||
3 N :px 0.5751 -1.7724 -0.9211 0.4746 0.0000 0.8551 0.0430
|
||
4 N :dxz 0.0136 -0.0061 -0.0207 0.0057 0.0000 0.4944 0.2399
|
||
5 N :dxz -0.0087 0.2523 1.8089 -0.8052 -0.0000 -1.5471 -1.1024
|
||
6 N :fxxx 0.0112 -0.0580 -0.0252 -0.3031 -0.1532 0.0543 -0.9048
|
||
7 N :fxyy 0.0112 -0.0580 -0.0252 -0.3031 0.4596 0.0543 -0.9048
|
||
8 N :fxzz 0.0128 -0.0939 -0.1371 -0.3961 -0.0000 0.6429 -0.6593
|
||
|
||
Orbital 8
|
||
1 N :px 0.6648
|
||
2 N :px -2.1223
|
||
3 N :px -0.4351
|
||
4 N :dxz 0.8380
|
||
5 N :dxz 1.2374
|
||
6 N :fxxx 0.1980
|
||
7 N :fxyy 0.1980
|
||
8 N :fxzz -0.7813
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6585 0.3245 -0.6624 -3.2758 0.0000 -0.3884 -2.2025
|
||
2 N :py -0.1301 0.9062 -0.1443 5.5383 -0.0000 0.4095 7.9939
|
||
3 N :py 0.5751 -1.7724 -0.9211 0.4746 0.0000 0.8551 0.0430
|
||
4 N :dyz 0.0136 -0.0061 -0.0207 0.0057 0.0000 0.4944 0.2399
|
||
5 N :dyz -0.0087 0.2523 1.8089 -0.8052 -0.0000 -1.5471 -1.1024
|
||
6 N :fxxy 0.0112 -0.0580 -0.0252 -0.3031 0.4596 0.0543 -0.9048
|
||
7 N :fyyy 0.0112 -0.0580 -0.0252 -0.3031 -0.1532 0.0543 -0.9048
|
||
8 N :fyzz 0.0128 -0.0939 -0.1371 -0.3961 0.0000 0.6429 -0.6593
|
||
|
||
Orbital 8
|
||
1 N :py 0.6648
|
||
2 N :py -2.1223
|
||
3 N :py -0.4351
|
||
4 N :dyz 0.8380
|
||
5 N :dyz 1.2374
|
||
6 N :fxxy 0.1980
|
||
7 N :fyyy 0.1980
|
||
8 N :fyzz -0.7813
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0220 -0.8212 -0.1964
|
||
2 N :dxy 0.9244 0.6048 -0.2593
|
||
3 N :fxyz -0.0096 -0.2212 0.9562
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:25:14 2019
|
||
Host name : nazare090.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 -15.6686
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.6641
|
||
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 : -109.3526164315627369
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3524085867485098
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3574900171888942
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3582590775477854
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3581939556200098
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3581935401959271
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3581954215162142
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3581953691270030
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3581953056152400
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3581953023718825
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.358195302372
|
||
Final 2-norm of the CC vector function: 3.38152504D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9869810955
|
||
|
||
Total MP2 energy: -109.3526164316
|
||
|
||
Total CC2 energy: -109.3581953024
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6779466559 18.4478669269
|
||
2 0.7883463560 21.4519955826
|
||
3 0.8140437784 22.1512580172
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.680248646494761
|
||
@@ 1 2 -108.569848946411568
|
||
@@ 1 3 -108.544151523992582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8243 %
|
||
|
||
Double Excitation Contribution : 5.1757 %
|
||
|
||
||T1||/||T2|| : 4.2803
|
||
|
||
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 | | 0.964026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.098402 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.098402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194755
|
||
|
||
Printed all double excitations greater than 0.045500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5652 %
|
||
|
||
Double Excitation Contribution : 3.4348 %
|
||
|
||
||T1||/||T2|| : 5.3023
|
||
|
||
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 | | 0.743302 |
|
||
| 2 2 | 1 1 | 27 | | -0.346488 |
|
||
| 3 3 | 1 1 | 34 | | -0.346488 |
|
||
| 5 5 | 1 1 | 41 | | 0.408128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.037721 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.043733 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.058915 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.058915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.196535
|
||
|
||
Printed all double excitations greater than 0.037066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0036 %
|
||
|
||
Double Excitation Contribution : 7.9964 %
|
||
|
||
||T1||/||T2|| : 3.3920
|
||
|
||
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 | | -0.501380 |
|
||
| 5 5 | 1 1 | 41 | | 0.805320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.122990 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.122990 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.081670 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.081670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.191837
|
||
|
||
Printed all double excitations greater than 0.056556
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6300844448 17.1454699126
|
||
2 0.7452569748 20.2794738763
|
||
3 0.7892130394 21.4755792398
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.728110857555990
|
||
@@ 1 2 -108.612938327576998
|
||
@@ 1 3 -108.568982262928785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4995 % / 0.9630 %
|
||
|
||
||T1||/||T2|| : 8.2082
|
||
|
||
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 | | 0.963712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.032415 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.032415 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.044173 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.044173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198532
|
||
|
||
|
||
Printed all double excitations greater than 0.024187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3044 % / 0.7115 %
|
||
|
||
||T1||/||T2|| : 9.8706
|
||
|
||
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 | | -0.742202 |
|
||
| 5 5 | 1 1 | 41 | | -0.604706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.023362 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.023362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.020159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4032 % / 0.6837 %
|
||
|
||
||T1||/||T2|| : 9.5395
|
||
|
||
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 | | -0.390605 |
|
||
| 2 2 | 1 1 | 27 | | 0.628883 |
|
||
| 3 3 | 1 1 | 34 | | 0.628883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.022321 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.023282 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.023282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.198910
|
||
|
||
|
||
Printed all double excitations greater than 0.020851
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5315020186 14.4629056352
|
||
2 0.7317733057 19.9125645763
|
||
3 0.7561280201 20.5752900681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.826693283820475
|
||
@@ 2 2 -108.626421996659346
|
||
@@ 2 3 -108.602067282226187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3526 %
|
||
|
||
Double Excitation Contribution : 6.6474 %
|
||
|
||
||T1||/||T2|| : 3.7475
|
||
|
||
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 | | 0.951386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.142906 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.113612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.193238
|
||
|
||
Printed all double excitations greater than 0.051565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0324 %
|
||
|
||
Double Excitation Contribution : 2.9676 %
|
||
|
||
||T1||/||T2|| : 5.7181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.975871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070489 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050736 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.035641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.197010
|
||
|
||
Printed all double excitations greater than 0.034454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0769 %
|
||
|
||
Double Excitation Contribution : 4.9231 %
|
||
|
||
||T1||/||T2|| : 4.3946
|
||
|
||
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 | | 0.963396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.053711 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.045779 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.090074 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.089671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195015
|
||
|
||
Printed all double excitations greater than 0.044376
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4338570854 11.8058518439
|
||
2 0.7029971940 19.1295267439
|
||
3 0.7511077926 20.4386827281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.924338216940612
|
||
@@ 2 2 -108.655198108391161
|
||
@@ 2 3 -108.607087509750272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3634 % / 1.0448 %
|
||
|
||
||T1||/||T2|| : 8.3674
|
||
|
||
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 | | 0.971903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.037128 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.037067 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.050751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198587
|
||
|
||
|
||
Printed all double excitations greater than 0.023733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3131 % / 0.6309 %
|
||
|
||
||T1||/||T2|| : 10.2435
|
||
|
||
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 | | 0.908471 |
|
||
| 2 1 | 1 2 | 8 | | 0.383288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.019986 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.022963 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.023885 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.019443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4353 % / 1.1247 %
|
||
|
||
||T1||/||T2|| : 7.9438
|
||
|
||
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 | | -0.381287 |
|
||
| 2 1 | 1 2 | 8 | | 0.910062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.026647 |
|
||
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.030633 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.040271 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198434
|
||
|
||
|
||
Printed all double excitations greater than 0.024980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5315020186 14.4629056352
|
||
2 0.7317733057 19.9125645763
|
||
3 0.7561280201 20.5752900681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.826693283820475
|
||
@@ 3 2 -108.626421996659332
|
||
@@ 3 3 -108.602067282226187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3526 %
|
||
|
||
Double Excitation Contribution : 6.6474 %
|
||
|
||
||T1||/||T2|| : 3.7475
|
||
|
||
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 | | 0.951386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.113612 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.142906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.193238
|
||
|
||
Printed all double excitations greater than 0.051565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0324 %
|
||
|
||
Double Excitation Contribution : 2.9676 %
|
||
|
||
||T1||/||T2|| : 5.7181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.975871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070489 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050736 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.035641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.197010
|
||
|
||
Printed all double excitations greater than 0.034454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0769 %
|
||
|
||
Double Excitation Contribution : 4.9231 %
|
||
|
||
||T1||/||T2|| : 4.3946
|
||
|
||
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 | | 0.963396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.053711 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.045779 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.089671 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.090074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195015
|
||
|
||
Printed all double excitations greater than 0.044376
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4338570854 11.8058518439
|
||
2 0.7029971940 19.1295267439
|
||
3 0.7511077926 20.4386827281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.924338216940612
|
||
@@ 3 2 -108.655198108391147
|
||
@@ 3 3 -108.607087509750258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3634 % / 1.0448 %
|
||
|
||
||T1||/||T2|| : 8.3674
|
||
|
||
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 | | 0.971903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.050751 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.037128 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.037067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198587
|
||
|
||
|
||
Printed all double excitations greater than 0.023733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3131 % / 0.6309 %
|
||
|
||
||T1||/||T2|| : 10.2435
|
||
|
||
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 | | 0.908471 |
|
||
| 3 1 | 1 2 | 8 | | 0.383288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.019986 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.022963 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.023885 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.019443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4353 % / 1.1247 %
|
||
|
||
||T1||/||T2|| : 7.9438
|
||
|
||
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 | | -0.381287 |
|
||
| 3 1 | 1 2 | 8 | | 0.910062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.026647 |
|
||
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.030633 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.041526 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.040271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198434
|
||
|
||
|
||
Printed all double excitations greater than 0.024980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
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 0.8215588087 22.3557523953
|
||
2 0.8260206976 22.4771665671
|
||
3 1.2074729137 32.8570093776
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.536636493647777
|
||
@@ 4 2 -108.532174604796566
|
||
@@ 4 3 -108.150722388680933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8890 %
|
||
|
||
Double Excitation Contribution : 3.1110 %
|
||
|
||
||T1||/||T2|| : 5.5807
|
||
|
||
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 | | 0.695037 |
|
||
| 3 2 | 1 1 | 7 | | 0.695049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037357 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.035464 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.035464 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.037357 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.040167 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.040166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.196864
|
||
|
||
Printed all double excitations greater than 0.035276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1238 %
|
||
|
||
Double Excitation Contribution : 2.8762 %
|
||
|
||
||T1||/||T2|| : 5.8110
|
||
|
||
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 | | 0.695906 |
|
||
| 3 2 | 1 1 | 7 | | -0.695904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.035949 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.035949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.197103
|
||
|
||
Printed all double excitations greater than 0.033919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8654 %
|
||
|
||
Double Excitation Contribution : 5.1346 %
|
||
|
||
||T1||/||T2|| : 4.2983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.973472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.091238 |
|
||
| 7 5 2 1 | 2 9 1 1 | 8 9 | 4494 | 0.045517 |
|
||
| 4 5 5 1 | 3 8 1 1 | 25 8 | 4486 | 0.045517 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | -0.085840 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | -0.085840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.194798
|
||
|
||
Printed all double excitations greater than 0.045320
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
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 0.8084494280 21.9990279995
|
||
2 0.8267757077 22.4977114372
|
||
3 1.1990428308 32.6276151541
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.549745874376868
|
||
@@ 4 2 -108.531419594689552
|
||
@@ 4 3 -108.159152471534810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1796 % / 0.6334 %
|
||
|
||
||T1||/||T2|| : 11.0456
|
||
|
||
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 | | 0.702983 |
|
||
| 3 2 | 1 1 | 7 | | 0.702992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.004184 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | 0.004183 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006600 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004311 |
|
||
| 4 2 2 1 | 1 2 1 2 | 15 9 | (-) 319 | -0.003677 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005173 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007789 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.003644 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.004900 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009878 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.004238 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.008747 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005173 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007789 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.003644 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004310 |
|
||
| 3 1 1 2 | 2 4 2 1 | 9 18 | (-) 655 | 0.003677 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006600 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005241 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008396 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.010467 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008395 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005242 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.007515 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.012091 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.004901 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009879 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.008746 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.004239 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.007516 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.012094 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.005049 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004257 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004888 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004256 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005388 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.014990 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.003923 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.004044 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.003659 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.014038 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.004418 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.008530 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.009089 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.010542 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.003884 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.004659 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006864 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.004034 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.006892 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.010081 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004209 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.004492 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004443 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003842 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.004417 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.008529 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.009089 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.010541 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.003659 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.005049 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004258 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.003883 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.004659 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.006892 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.010081 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.004209 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.004493 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004443 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003842 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.003922 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.004044 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004889 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004256 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005388 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.014037 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004034 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.014989 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006863 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.003622 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.003701 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004990 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008834 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.003622 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.003701 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.003828 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004243 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004990 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008835 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004242 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.003828 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004154 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004154 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.007527 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.010580 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.006068 |
|
||
| 8 5 1 1 | 2 3 1 2 | 2 17 | (-) 4688 | 0.004386 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.014483 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005533 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.004104 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.004591 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.017908 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006434 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.006163 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | (-) 4658 | -0.003903 |
|
||
| 6 5 3 1 | 2 3 1 2 | 16 17 | (+) 4702 | 0.005330 |
|
||
| 6 5 3 1 | 2 3 1 2 | 16 17 | (-) 4702 | -0.005220 |
|
||
| 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | 0.004086 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004119 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.007528 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.006067 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.004105 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.006163 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | (-) 5122 | -0.003902 |
|
||
| 7 6 2 2 | 2 7 1 1 | 8 35 | (-) 5144 | 0.004386 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.010580 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.017907 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006435 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.004589 |
|
||
| 6 6 3 2 | 8 7 1 1 | 22 35 | (+) 5158 | 0.005331 |
|
||
| 6 6 3 2 | 8 7 1 1 | 22 35 | (-) 5158 | -0.005220 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.014483 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005533 |
|
||
| 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | 0.004086 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.199185
|
||
|
||
|
||
Printed all double excitations greater than 0.003607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1856 % / 0.7356 %
|
||
|
||
||T1||/||T2|| : 10.3709
|
||
|
||
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 | | 0.702892 |
|
||
| 3 2 | 1 1 | 7 | | -0.702884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.020368 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.020367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199077
|
||
|
||
|
||
Printed all double excitations greater than 0.019196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4179 % / 0.9907 %
|
||
|
||
||T1||/||T2|| : 8.3662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.990054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | 0.031852 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | 0.031852 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | 0.042465 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | 0.042465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023737
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4313720782 11.7382313570
|
||
2 0.6128109633 16.6754345708
|
||
3 0.6951417536 18.9157693383
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.926823224184901
|
||
@@ 5 2 -108.745384339058205
|
||
@@ 5 3 -108.663053548744884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8428 %
|
||
|
||
Double Excitation Contribution : 2.1572 %
|
||
|
||
||T1||/||T2|| : 6.7347
|
||
|
||
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 | | 0.689063 |
|
||
| 7 3 | 1 1 | 37 | | -0.689063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.032053 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.032053 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.034008 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.034008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.197831
|
||
|
||
Printed all double excitations greater than 0.029375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2585 %
|
||
|
||
Double Excitation Contribution : 2.7415 %
|
||
|
||
||T1||/||T2|| : 5.9562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.308666 |
|
||
| 6 2 | 1 1 | 29 | | 0.644540 |
|
||
| 7 3 | 1 1 | 37 | | 0.644540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.033245 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.197239
|
||
|
||
Printed all double excitations greater than 0.033115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6954 %
|
||
|
||
Double Excitation Contribution : 5.3046 %
|
||
|
||
||T1||/||T2|| : 4.2251
|
||
|
||
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 | | 0.962639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.061788 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.047283 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.094856 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.094856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.194623
|
||
|
||
Printed all double excitations greater than 0.046063
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3327142561 9.0536154551
|
||
2 0.3741769064 10.1818715623
|
||
3 0.6635943403 18.0573205544
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.025481046265142
|
||
@@ 5 2 -108.984018395979660
|
||
@@ 5 3 -108.694600962036901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1497 % / 0.3258 %
|
||
|
||
||T1||/||T2|| : 14.4674
|
||
|
||
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 | | 0.683858 |
|
||
| 7 3 | 1 1 | 37 | | 0.683858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003246 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003246 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.002811 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004148 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004148 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.002811 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.004426 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003845 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009729 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.004709 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003881 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.002974 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003290 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004895 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003519 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004871 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003525 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004472 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.002896 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003496 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011823 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003416 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003519 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.002896 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003496 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004871 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003525 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004472 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003238 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.002791 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.002966 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009729 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010205 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.004709 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003881 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008339 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003532 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003290 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004523 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003384 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011823 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.004426 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003845 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003416 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004895 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.002974 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003639 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004020 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003639 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004020 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003735 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002953 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003863 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002788 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005687 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005687 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008755 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003089 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008755 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003089 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.002893 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004356 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003044 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003184 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003308 |
|
||
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003264 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005420 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003600 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008610 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003005 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005347 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004184 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006894 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.008610 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007697 |
|
||
| 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | -0.002909 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003600 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003927 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003015 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003735 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002953 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003863 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002788 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008755 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005687 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003089 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008755 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003089 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004356 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003044 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002893 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003184 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005687 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.008610 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003600 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003308 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005420 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007697 |
|
||
| 7 1 1 3 | 3 9 1 1 | 3 26 | (+) 5601 | 0.002909 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003600 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003005 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005347 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004184 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006894 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008610 |
|
||
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003264 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003927 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003015 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003519 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003519 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010205 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008339 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003532 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004523 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003384 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003238 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.002791 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.002966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.199524
|
||
|
||
|
||
Printed all double excitations greater than 0.002758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1225 % / 0.3788 %
|
||
|
||
||T1||/||T2|| : 14.0882
|
||
|
||
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 | | -0.688371 |
|
||
| 7 3 | 1 1 | 37 | | 0.688371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003059 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003059 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.002922 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004405 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004405 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.002922 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.004519 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003891 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012181 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.003920 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.003703 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.009979 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004037 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005058 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004647 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.002867 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003768 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003696 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003100 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004537 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003879 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004538 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003107 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004095 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012128 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003568 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003123 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003587 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003696 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003107 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004095 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003100 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004537 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003879 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004538 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003768 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003123 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003587 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008912 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.006003 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012181 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004277 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.009979 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003723 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004037 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005058 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.003920 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012128 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.004519 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003891 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003568 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004647 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003703 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.002867 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003156 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003915 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003156 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003915 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003802 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.002992 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003900 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002855 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005429 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008763 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003102 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004484 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.002996 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004525 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003184 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003235 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.002863 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003449 |
|
||
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | 0.003223 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005552 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003648 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003536 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005049 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.008273 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.002998 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.006106 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.002865 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004265 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007412 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003756 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003864 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003073 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003802 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002992 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003900 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002855 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004484 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.002863 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005429 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008763 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003102 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004525 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003184 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002996 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003235 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003756 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003449 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005552 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.002985 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005049 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003648 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003536 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.002998 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006106 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004265 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007412 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008273 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.002865 |
|
||
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003223 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003864 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003073 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004468 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004500 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.002920 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003688 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004078 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004582 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004468 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004500 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.002920 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008912 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006003 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004277 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003723 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003688 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004078 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199498
|
||
|
||
|
||
Printed all double excitations greater than 0.002832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4510 % / 0.9257 %
|
||
|
||
||T1||/||T2|| : 8.4641
|
||
|
||
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 | | 0.954117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.041756 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.041756 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.028552 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.028552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.198619
|
||
|
||
|
||
Printed all double excitations greater than 0.023466
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3728345613 10.1453444933
|
||
2 0.7840012583 21.3337594620
|
||
3 0.8652670823 23.5451150214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.985360741109915
|
||
@@ 6 2 -108.574194044024807
|
||
@@ 6 3 -108.492928220045172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5025 %
|
||
|
||
Double Excitation Contribution : 4.4975 %
|
||
|
||
||T1||/||T2|| : 4.6081
|
||
|
||
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 | | 0.961023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | 0.049777 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.109901 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.087778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195451
|
||
|
||
Printed all double excitations greater than 0.042414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5124 %
|
||
|
||
Double Excitation Contribution : 3.4876 %
|
||
|
||
||T1||/||T2|| : 5.2605
|
||
|
||
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 | | 0.975759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.043988 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.047818 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.056961 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.051744 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.058424 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.056356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196481
|
||
|
||
Printed all double excitations greater than 0.037350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9963 %
|
||
|
||
Double Excitation Contribution : 6.0037 %
|
||
|
||
||T1||/||T2|| : 3.9568
|
||
|
||
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 | | 0.961207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.105656 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.105087 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.055987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.193903
|
||
|
||
Printed all double excitations greater than 0.049005
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3236875065 8.8079851020
|
||
2 0.7674979439 20.8846814311
|
||
3 0.8544150759 23.2498169063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.034507795921684
|
||
@@ 6 2 -108.590697358496570
|
||
@@ 6 3 -108.503780226426272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3274 % / 0.7925 %
|
||
|
||
||T1||/||T2|| : 9.3966
|
||
|
||
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 | | 0.975170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031178 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.042449 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3036 % / 0.7473 %
|
||
|
||
||T1||/||T2|| : 9.7031
|
||
|
||
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 | | 0.966426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.021242 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.028456 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024955 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.027291 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.024131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198946
|
||
|
||
|
||
Printed all double excitations greater than 0.020503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4609 % / 1.2068 %
|
||
|
||
||T1||/||T2|| : 7.6789
|
||
|
||
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 | | 0.939088 |
|
||
| 6 1 | 2 2 | 10 | | -0.254525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.033652 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.047030 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.038005 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.045617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198325
|
||
|
||
|
||
Printed all double excitations greater than 0.025827
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3728345613 10.1453444933
|
||
2 0.7840012583 21.3337594620
|
||
3 0.8652670823 23.5451150214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.985360741109915
|
||
@@ 7 2 -108.574194044024793
|
||
@@ 7 3 -108.492928220045172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5025 %
|
||
|
||
Double Excitation Contribution : 4.4975 %
|
||
|
||
||T1||/||T2|| : 4.6081
|
||
|
||
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 | | 0.961023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | 0.049777 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.087778 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.109901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195451
|
||
|
||
Printed all double excitations greater than 0.042414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5124 %
|
||
|
||
Double Excitation Contribution : 3.4876 %
|
||
|
||
||T1||/||T2|| : 5.2605
|
||
|
||
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 | | 0.975759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.047818 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.043988 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.056356 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.051744 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.056961 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.058424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196481
|
||
|
||
Printed all double excitations greater than 0.037350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9963 %
|
||
|
||
Double Excitation Contribution : 6.0037 %
|
||
|
||
||T1||/||T2|| : 3.9568
|
||
|
||
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 | | 0.961207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.105087 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.055987 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.105656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.193903
|
||
|
||
Printed all double excitations greater than 0.049005
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3236875065 8.8079851020
|
||
2 0.7674979439 20.8846814311
|
||
3 0.8544150759 23.2498169063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.034507795921684
|
||
@@ 7 2 -108.590697358496556
|
||
@@ 7 3 -108.503780226426258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3274 % / 0.7925 %
|
||
|
||
||T1||/||T2|| : 9.3966
|
||
|
||
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 | | 0.975170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031048 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.042449 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3036 % / 0.7473 %
|
||
|
||
||T1||/||T2|| : 9.7031
|
||
|
||
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 | | 0.966426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.021242 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.027291 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.024131 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024955 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.028456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198946
|
||
|
||
|
||
Printed all double excitations greater than 0.020503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4609 % / 1.2068 %
|
||
|
||
||T1||/||T2|| : 7.6789
|
||
|
||
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 | | 0.939088 |
|
||
| 7 1 | 2 2 | 10 | | -0.254525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.038005 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.045617 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.033652 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.047030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198325
|
||
|
||
|
||
Printed all double excitations greater than 0.025827
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4119070090 11.2085598818
|
||
2 0.4313718306 11.7382246204
|
||
3 0.9997753938 27.2052723634
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.946288293330497
|
||
@@ 8 2 -108.926823471750922
|
||
@@ 8 3 -108.358419908607047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1854 %
|
||
|
||
Double Excitation Contribution : 1.8146 %
|
||
|
||
||T1||/||T2|| : 7.3557
|
||
|
||
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 | | 0.687763 |
|
||
| 7 2 | 1 1 | 7 | | -0.687753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | -0.006041 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | 0.006042 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.005922 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.005922 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.009113 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.005969 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.014193 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.016408 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | -0.005907 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.007408 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008959 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.009806 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.021296 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007302 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.007408 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.005580 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008959 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.009311 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.010438 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007491 |
|
||
| 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.005593 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.009262 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008701 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.005812 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.009262 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008701 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.005812 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.010437 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007491 |
|
||
| 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.005593 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007971 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.009113 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.005969 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.009802 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.021296 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007302 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.007407 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.005580 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.014196 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.016409 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | 0.005907 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.007407 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.009311 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006356 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007970 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006355 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007762 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.006149 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.005735 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008083 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.005825 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.018453 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.011973 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006334 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.018453 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006334 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.009453 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.006683 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.006683 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.011974 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.005601 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.005601 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.005528 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.017817 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.010059 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.010059 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007241 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.005528 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.017817 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007241 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.007989 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007762 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.006149 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.005735 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008082 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.005825 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.011973 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.011973 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.018453 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006334 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.018453 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006334 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.009453 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.006684 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.006683 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.010058 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.005528 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.005528 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.005601 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007241 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.005601 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.010058 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.017817 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.017818 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007241 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.007990 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.009113 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.012677 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.011863 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.007407 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012823 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.008722 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.008287 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.006975 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.007407 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.005512 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013999 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.005969 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.005564 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.007539 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.009311 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.009403 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009532 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.005719 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009757 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.005782 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.005888 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.009113 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.008285 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.006976 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.007408 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.008721 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.005969 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.012675 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.011863 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.007407 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.005563 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.007540 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.009311 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.009404 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009532 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.005720 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009758 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.005782 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.005889 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013999 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012824 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.005513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.198177
|
||
|
||
Printed all double excitations greater than 0.005388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8428 %
|
||
|
||
Double Excitation Contribution : 2.1572 %
|
||
|
||
||T1||/||T2|| : 6.7348
|
||
|
||
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 | | 0.689062 |
|
||
| 7 2 | 1 1 | 7 | | 0.689064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.034001 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.034001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.197831
|
||
|
||
Printed all double excitations greater than 0.029375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7116 %
|
||
|
||
Double Excitation Contribution : 4.2884 %
|
||
|
||
||T1||/||T2|| : 4.7243
|
||
|
||
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 | | 0.681194 |
|
||
| 7 2 | 2 1 | 8 | | 0.681017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.044506 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.053501 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.053492 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.044513 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.041803 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.047755 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.047766 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.041815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.195665
|
||
|
||
Printed all double excitations greater than 0.041417
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3741774031 10.1818850773
|
||
2 0.4107876395 11.1781002872
|
||
3 0.9879272256 26.8828673081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.984017899312803
|
||
@@ 8 2 -108.947407662869395
|
||
@@ 8 3 -108.370268076740885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1225 % / 0.3788 %
|
||
|
||
||T1||/||T2|| : 14.0881
|
||
|
||
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 | | 0.688359 |
|
||
| 7 2 | 1 1 | 7 | | 0.688383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003060 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003060 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.002922 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.002922 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003696 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006043 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007585 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.003144 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004406 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007246 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009116 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003345 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | (-) 662 | 0.002839 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004406 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003559 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003525 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.004999 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004080 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | 0.002887 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.004999 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003723 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004080 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | 0.002887 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003559 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003525 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003915 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003696 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008910 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007248 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.006004 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009116 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004277 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003344 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | (-) 839 | 0.002839 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006041 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007585 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.003144 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003156 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003915 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003156 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003803 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.002992 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003900 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.002854 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008764 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.002862 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003101 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004484 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.002996 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004526 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.003185 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003236 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005429 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003449 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.002997 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006105 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.002865 |
|
||
| 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | -0.003224 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005553 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008273 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005050 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003757 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004079 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004266 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007413 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003648 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003535 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003864 |
|
||
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003073 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003803 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.002992 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003900 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.002855 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005429 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004484 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008764 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003102 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004526 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.003185 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.002996 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003236 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.002863 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003449 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005553 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.002986 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005050 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003648 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.002997 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006105 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004266 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007413 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003757 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004079 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008273 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003535 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.002865 |
|
||
| 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | -0.003223 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003864 |
|
||
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003073 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004469 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004501 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007149 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004267 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004680 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003105 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004093 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.003811 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003395 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003688 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.006721 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.002921 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003703 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004583 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003100 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004537 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003879 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004537 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004647 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.002868 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004469 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004501 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008909 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.003812 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.006003 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003395 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004277 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003687 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003106 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004094 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.002921 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007149 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004267 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003703 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004583 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003101 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004537 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003880 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004538 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004648 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.002868 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.006722 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.003724 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199498
|
||
|
||
|
||
Printed all double excitations greater than 0.002832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1520 % / 0.5155 %
|
||
|
||
||T1||/||T2|| : 12.1986
|
||
|
||
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 | | -0.691681 |
|
||
| 7 2 | 1 1 | 7 | | 0.691705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.016659 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.016659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199331
|
||
|
||
|
||
Printed all double excitations greater than 0.016341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2520 % / 0.9364 %
|
||
|
||
||T1||/||T2|| : 9.1185
|
||
|
||
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 | | 0.686107 |
|
||
| 7 2 | 2 1 | 8 | | 0.686160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.022281 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.022285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.021803
|
||
|
||
|
||
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 : -109.3581953023718825
|
||
Iter. 1: Coupled cluster CCSD energy : -109.3430872128622440
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3515047930757191
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3530749930759924
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3535024828894535
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3535661519829887
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3535766211681732
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3535790206559000
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3535791358397944
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3535791088578577
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3535791106293544
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.353579110629
|
||
Final 2-norm of the CC vector function: 4.89840046D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9869810955
|
||
|
||
Total RSTAR energy: -109.3581953024
|
||
|
||
Total CCSD energy: -109.3535791106
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6816063189 18.5474514244
|
||
2 0.7773350456 21.1523625844
|
||
3 0.8267885995 22.4980622423
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.671972791696959
|
||
@@ 1 2 -108.576244065075315
|
||
@@ 1 3 -108.526790511095896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7147 %
|
||
|
||
Double Excitation Contribution : 6.2853 %
|
||
|
||
||T1||/||T2|| : 3.8614
|
||
|
||
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 | | 0.957528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.050862 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.053408 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.053408 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.094854 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.094854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.193613
|
||
|
||
Printed all double excitations greater than 0.050141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3665 %
|
||
|
||
Double Excitation Contribution : 10.6335 %
|
||
|
||
||T1||/||T2|| : 2.8990
|
||
|
||
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 | | 0.623015 |
|
||
| 2 2 | 1 1 | 27 | | -0.362058 |
|
||
| 3 3 | 1 1 | 34 | | -0.362058 |
|
||
| 5 5 | 1 1 | 41 | | 0.487971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.082426 |
|
||
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.069692 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.082426 |
|
||
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | -0.069692 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.146611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.189068
|
||
|
||
Printed all double excitations greater than 0.065218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.7923 %
|
||
|
||
Double Excitation Contribution : 21.2077 %
|
||
|
||
||T1||/||T2|| : 1.9275
|
||
|
||
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 | | -0.652917 |
|
||
| 5 5 | 1 1 | 41 | | 0.593928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.108921 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.108921 |
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.116344 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.116344 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.092277 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.092277 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.237145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.177530
|
||
|
||
Printed all double excitations greater than 0.092104
|
||
|
||
--------------------------
|
||
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 0.6325083776 17.2114284779
|
||
2 0.7424467351 20.2030033647
|
||
3 0.7786542274 21.1882593478
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.721070733065204
|
||
@@ 1 2 -108.611132375512980
|
||
@@ 1 3 -108.574924883254383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3396 % / 1.1326 %
|
||
|
||
||T1||/||T2|| : 8.1809
|
||
|
||
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 | | 0.956974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.043911 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.043911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
|
||
Printed all single excitations greater than 0.198522
|
||
|
||
|
||
Printed all double excitations greater than 0.024267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2212 % / 1.1512 %
|
||
|
||
||T1||/||T2|| : 8.4772
|
||
|
||
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 | | -0.737361 |
|
||
| 5 5 | 1 1 | 41 | | -0.597249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.026105 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.026105 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.025266 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.025266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
|
||
Printed all single excitations greater than 0.198623
|
||
|
||
|
||
Printed all double excitations greater than 0.023430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3837 % / 0.8420 %
|
||
|
||
||T1||/||T2|| : 8.9768
|
||
|
||
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 | | -0.255114 |
|
||
| 2 2 | 1 1 | 27 | | 0.668974 |
|
||
| 3 3 | 1 1 | 34 | | 0.668974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.025006 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.022385 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.022385 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.029420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198770
|
||
|
||
|
||
Printed all double excitations greater than 0.022143
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5187614317 14.1162166326
|
||
2 0.7217074415 19.6386584788
|
||
3 0.7564374447 20.5837099379
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.834817678880214
|
||
@@ 2 2 -108.631871669093357
|
||
@@ 2 3 -108.597141665951625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6174 %
|
||
|
||
Double Excitation Contribution : 12.3826 %
|
||
|
||
||T1||/||T2|| : 2.6600
|
||
|
||
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 | | 0.920177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.233970 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.131256 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.100629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.187208
|
||
|
||
Printed all double excitations greater than 0.070378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8706 %
|
||
|
||
Double Excitation Contribution : 4.1294 %
|
||
|
||
||T1||/||T2|| : 4.8184
|
||
|
||
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 | | 0.975569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.071297 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048386 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195827
|
||
|
||
Printed all double excitations greater than 0.040642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1930 %
|
||
|
||
Double Excitation Contribution : 6.8070 %
|
||
|
||
||T1||/||T2|| : 3.7001
|
||
|
||
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 | | 0.958268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.065972 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.071999 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.059117 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.083570 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.087024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.193073
|
||
|
||
Printed all double excitations greater than 0.052181
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4287907830 11.6679907407
|
||
2 0.6951307875 18.9154709344
|
||
3 0.7441067310 20.2481741512
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.924788327672346
|
||
@@ 2 2 -108.658448323143546
|
||
@@ 2 3 -108.609472379602479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1686 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2377 % / 1.5937 %
|
||
|
||
||T1||/||T2|| : 7.3214
|
||
|
||
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 | | 0.968602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.038181 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.031729 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.068990 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.034222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198160
|
||
|
||
|
||
Printed all double excitations greater than 0.027066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2585 % / 0.8162 %
|
||
|
||
||T1||/||T2|| : 9.5946
|
||
|
||
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 | | 0.943851 |
|
||
| 2 1 | 1 2 | 8 | | 0.281415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023737 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.025593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198922
|
||
|
||
|
||
Printed all double excitations greater than 0.020733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3714 % / 2.8727 %
|
||
|
||
||T1||/||T2|| : 5.4612
|
||
|
||
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 | | -0.263920 |
|
||
| 2 1 | 1 2 | 8 | | 0.940349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.083546 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.038539 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.039097 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042627 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.057206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.196729
|
||
|
||
|
||
Printed all double excitations greater than 0.036023
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5187614317 14.1162166326
|
||
2 0.7217074415 19.6386584788
|
||
3 0.7564374447 20.5837099379
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.834817678880214
|
||
@@ 3 2 -108.631871669093357
|
||
@@ 3 3 -108.597141665951597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6174 %
|
||
|
||
Double Excitation Contribution : 12.3826 %
|
||
|
||
||T1||/||T2|| : 2.6600
|
||
|
||
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 | | 0.920177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.131256 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.233970 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.100629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.187208
|
||
|
||
Printed all double excitations greater than 0.070378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8706 %
|
||
|
||
Double Excitation Contribution : 4.1294 %
|
||
|
||
||T1||/||T2|| : 4.8184
|
||
|
||
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 | | 0.975569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.071297 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048386 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195827
|
||
|
||
Printed all double excitations greater than 0.040642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1930 %
|
||
|
||
Double Excitation Contribution : 6.8070 %
|
||
|
||
||T1||/||T2|| : 3.7001
|
||
|
||
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 | | 0.958268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.065972 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.071999 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.059117 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.087024 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.083570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.193073
|
||
|
||
Printed all double excitations greater than 0.052181
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4287907830 11.6679907407
|
||
2 0.6951307875 18.9154709344
|
||
3 0.7441067310 20.2481741512
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.924788327672346
|
||
@@ 3 2 -108.658448323143546
|
||
@@ 3 3 -108.609472379602451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1686 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2377 % / 1.5937 %
|
||
|
||
||T1||/||T2|| : 7.3214
|
||
|
||
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 | | 0.968602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.068990 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.038181 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.031729 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.034222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198160
|
||
|
||
|
||
Printed all double excitations greater than 0.027066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2585 % / 0.8162 %
|
||
|
||
||T1||/||T2|| : 9.5946
|
||
|
||
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 | | 0.943851 |
|
||
| 3 1 | 1 2 | 8 | | 0.281415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023737 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.025593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198922
|
||
|
||
|
||
Printed all double excitations greater than 0.020733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3714 % / 2.8727 %
|
||
|
||
||T1||/||T2|| : 5.4612
|
||
|
||
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 | | -0.263920 |
|
||
| 3 1 | 1 2 | 8 | | 0.940349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.083546 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.038539 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.042627 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.039097 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.057206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.196729
|
||
|
||
|
||
Printed all double excitations greater than 0.036023
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8019425420 21.8219666243
|
||
2 0.8089140994 22.0116723506
|
||
3 0.8522480522 23.1908491914
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.551636568643147
|
||
@@ 4 2 -108.544665011265892
|
||
@@ 4 3 -108.501331058399472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2139 %
|
||
|
||
Double Excitation Contribution : 7.7861 %
|
||
|
||
||T1||/||T2|| : 3.4414
|
||
|
||
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 | | 0.677739 |
|
||
| 3 2 | 1 1 | 7 | | 0.677739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.087127 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.062230 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.066416 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.087127 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.066416 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.062230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.192056
|
||
|
||
Printed all double excitations greater than 0.055807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1257 %
|
||
|
||
Double Excitation Contribution : 5.8743 %
|
||
|
||
||T1||/||T2|| : 4.0029
|
||
|
||
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 | | 0.684924 |
|
||
| 3 2 | 1 1 | 7 | | -0.684924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.055804 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.049020 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.055804 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.055804 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.055804 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.049020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194037
|
||
|
||
Printed all double excitations greater than 0.048474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2416 %
|
||
|
||
Double Excitation Contribution : 98.7584 %
|
||
|
||
||T1||/||T2|| : 0.1121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.099536 |
|
||
| 8 5 | 1 1 | 21 | | -0.035314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.410945 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.864863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.022286
|
||
|
||
Printed all double excitations greater than 0.198755
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7919808743 21.5508958588
|
||
2 0.8072647283 21.9667906810
|
||
3 0.8317902675 22.6341645498
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.561598236282393
|
||
@@ 4 2 -108.546314382325335
|
||
@@ 4 3 -108.521788843176466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1904 % / 2.3226 %
|
||
|
||
||T1||/||T2|| : 6.2284
|
||
|
||
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 | | 0.696830 |
|
||
| 3 2 | 1 1 | 7 | | 0.696830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.070398 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.035609 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.070398 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.035609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.197471
|
||
|
||
|
||
Printed all double excitations greater than 0.031705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2212 % / 2.2197 %
|
||
|
||
||T1||/||T2|| : 6.3220
|
||
|
||
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 | | 0.697254 |
|
||
| 3 2 | 1 1 | 7 | | -0.697254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.066131 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.036521 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.066131 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.036521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.197544
|
||
|
||
|
||
Printed all double excitations greater than 0.031247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.7018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1068 % / 85.1913 %
|
||
|
||
||T1||/||T2|| : 0.4152
|
||
|
||
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 | | 0.269974 |
|
||
| 3 2 | 1 1 | 7 | | 0.269974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.440543 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.430105 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.440543 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.430105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
|
||
Printed all single excitations greater than 0.076686
|
||
|
||
|
||
Printed all double excitations greater than 0.184714
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4178487180 11.3702420059
|
||
2 0.6115846828 16.6420657817
|
||
3 0.7028264838 19.1248814846
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.935730392673349
|
||
@@ 5 2 -108.741994427787120
|
||
@@ 5 3 -108.650752626792240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5005 %
|
||
|
||
Double Excitation Contribution : 3.4995 %
|
||
|
||
||T1||/||T2|| : 5.2512
|
||
|
||
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 | | 0.683650 |
|
||
| 7 3 | 1 1 | 37 | | -0.683650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040650 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040650 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.059926 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.039526 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.059926 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.039526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.196469
|
||
|
||
Printed all double excitations greater than 0.037414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2515 %
|
||
|
||
Double Excitation Contribution : 3.7485 %
|
||
|
||
||T1||/||T2|| : 5.0673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.325647 |
|
||
| 6 2 | 1 1 | 29 | | 0.633897 |
|
||
| 7 3 | 1 1 | 37 | | 0.633897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.052052 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040014 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.052052 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.040014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.196216
|
||
|
||
Printed all double excitations greater than 0.038722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1616 %
|
||
|
||
Double Excitation Contribution : 5.8384 %
|
||
|
||
||T1||/||T2|| : 4.0159
|
||
|
||
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 | | 0.952107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.057176 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.070516 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.055916 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.085479 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.085479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194074
|
||
|
||
Printed all double excitations greater than 0.048326
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3164048512 8.6098139714
|
||
2 0.3620829914 9.8527793939
|
||
3 0.6652929153 18.1035411300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.037174259447497
|
||
@@ 5 2 -108.991496119264283
|
||
@@ 5 3 -108.688286195344361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1482 % / 0.4256 %
|
||
|
||
||T1||/||T2|| : 13.1641
|
||
|
||
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 | | 0.682970 |
|
||
| 7 3 | 1 1 | 37 | | 0.682970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003505 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003505 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004292 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004292 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007645 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003886 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005648 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003174 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003157 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003663 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003191 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003431 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005942 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003686 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004819 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010533 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003060 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003663 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003191 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003431 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005942 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003686 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004819 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003060 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003302 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007645 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010611 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007986 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003577 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004314 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003329 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010533 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005648 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003886 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003174 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003157 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003811 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004321 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003811 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004321 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003906 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003441 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003102 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004407 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003181 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003289 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007914 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007914 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010430 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003434 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010430 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003434 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003289 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005113 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004003 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004488 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004944 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003262 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005364 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004114 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010891 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009190 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003139 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004407 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003751 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009317 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003267 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003162 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010891 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003162 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007688 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004114 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005166 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003906 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003441 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003102 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004407 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003181 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010430 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003289 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004944 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007914 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003434 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003289 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010430 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003434 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005113 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004003 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004488 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007914 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010891 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003162 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004114 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003262 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005364 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007688 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004114 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009190 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003751 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009317 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003267 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010891 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003162 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003139 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004407 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005166 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003663 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003663 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010611 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007986 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003577 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004314 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003329 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.199425
|
||
|
||
|
||
Printed all double excitations greater than 0.003030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1007 % / 0.5144 %
|
||
|
||
||T1||/||T2|| : 12.7114
|
||
|
||
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 | | -0.687466 |
|
||
| 7 3 | 1 1 | 37 | | 0.687466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003495 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003495 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004394 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004394 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003570 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013977 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003383 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004352 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004616 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010952 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004557 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005194 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005319 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003490 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003401 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004255 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003620 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003371 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005753 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003921 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004612 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004092 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003313 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010441 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003139 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003186 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003412 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003620 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004092 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003313 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003371 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005753 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003921 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004612 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003139 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004255 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003186 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003412 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005366 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.003570 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004133 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013977 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003383 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010952 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004557 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005194 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004352 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010441 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005319 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004616 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003490 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003401 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003294 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004013 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003294 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004013 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004036 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003491 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003232 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004370 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003323 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003364 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007830 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010684 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003497 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004763 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005032 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004181 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004653 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004995 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003255 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005279 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003691 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004079 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006086 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010717 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003347 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009699 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003223 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004521 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003883 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009602 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003292 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003235 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003984 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005091 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004036 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003491 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003232 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004370 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003323 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004763 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004995 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007830 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003364 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010684 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003497 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005032 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004181 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004653 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003235 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003984 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003255 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005279 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006086 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003691 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003347 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004079 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009699 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003883 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009602 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003292 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010717 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003223 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004521 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005091 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004622 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006077 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003354 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004690 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004789 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004955 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004177 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006787 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003352 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004622 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006077 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003354 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004690 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005366 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004789 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004133 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003352 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004955 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004177 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199384
|
||
|
||
|
||
Printed all double excitations greater than 0.003137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2717 % / 1.2073 %
|
||
|
||
||T1||/||T2|| : 8.1617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.235724 |
|
||
| 5 1 | 1 2 | 15 | | 0.932507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037732 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037732 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.026215 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.026215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.198516
|
||
|
||
|
||
Printed all double excitations greater than 0.024323
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3712458824 10.1021143431
|
||
2 0.7734040664 21.0453952011
|
||
3 0.8640717045 23.5125871362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.982333228201668
|
||
@@ 6 2 -108.580175044200317
|
||
@@ 6 3 -108.489507406125469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2268 %
|
||
|
||
Double Excitation Contribution : 5.7732 %
|
||
|
||
||T1||/||T2|| : 4.0400
|
||
|
||
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 | | 0.954021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.139539 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.087620 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.050237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194141
|
||
|
||
Printed all double excitations greater than 0.048055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8761 %
|
||
|
||
Double Excitation Contribution : 5.1239 %
|
||
|
||
||T1||/||T2|| : 4.3031
|
||
|
||
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 | | 0.965841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.047250 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.048261 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.050786 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.045327 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.069319 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.047662 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.057693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.194809
|
||
|
||
Printed all double excitations greater than 0.045272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8657 %
|
||
|
||
Double Excitation Contribution : 9.1343 %
|
||
|
||
||T1||/||T2|| : 3.1540
|
||
|
||
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 | | 0.919884 |
|
||
| 6 1 | 2 2 | 10 | | -0.210409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.098241 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.106742 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.095137 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.063239 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.068713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.190647
|
||
|
||
Printed all double excitations greater than 0.060446
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3206400121 8.7250585614
|
||
2 0.7578810311 20.6229919241
|
||
3 0.8454081178 23.0047251074
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.032939098564356
|
||
@@ 6 2 -108.595698079479632
|
||
@@ 6 3 -108.508170992837748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2375 % / 1.0110 %
|
||
|
||
||T1||/||T2|| : 8.8933
|
||
|
||
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 | | 0.973194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029932 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.049843 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198747
|
||
|
||
|
||
Printed all double excitations greater than 0.022348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2512 % / 1.1558 %
|
||
|
||
||T1||/||T2|| : 8.3709
|
||
|
||
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 | | 0.969096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.024526 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.025672 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.025778 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.029613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198588
|
||
|
||
|
||
Printed all double excitations greater than 0.023724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2261 % / 2.9238 %
|
||
|
||
||T1||/||T2|| : 5.5450
|
||
|
||
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 | | 0.901556 |
|
||
| 6 1 | 2 2 | 10 | | -0.357986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.067275 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.048254 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.042072 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.039695 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.058795 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.043284 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.047702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
|
||
Printed all double excitations greater than 0.035496
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3712458824 10.1021143431
|
||
2 0.7734040664 21.0453952011
|
||
3 0.8640717045 23.5125871362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.982333228201668
|
||
@@ 7 2 -108.580175044200317
|
||
@@ 7 3 -108.489507406125455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2268 %
|
||
|
||
Double Excitation Contribution : 5.7732 %
|
||
|
||
||T1||/||T2|| : 4.0400
|
||
|
||
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 | | 0.954021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.087620 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.139539 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.050237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194141
|
||
|
||
Printed all double excitations greater than 0.048055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8761 %
|
||
|
||
Double Excitation Contribution : 5.1239 %
|
||
|
||
||T1||/||T2|| : 4.3031
|
||
|
||
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 | | 0.965841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.047250 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.048261 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.047662 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.057693 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.045327 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.050786 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.069319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.194809
|
||
|
||
Printed all double excitations greater than 0.045272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8657 %
|
||
|
||
Double Excitation Contribution : 9.1343 %
|
||
|
||
||T1||/||T2|| : 3.1540
|
||
|
||
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 | | 0.919884 |
|
||
| 7 1 | 2 2 | 10 | | -0.210409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.095137 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.098241 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.106742 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.063239 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.068713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.190647
|
||
|
||
Printed all double excitations greater than 0.060446
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3206400121 8.7250585614
|
||
2 0.7578810311 20.6229919241
|
||
3 0.8454081178 23.0047251074
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.032939098564356
|
||
@@ 7 2 -108.595698079479646
|
||
@@ 7 3 -108.508170992837719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2375 % / 1.0110 %
|
||
|
||
||T1||/||T2|| : 8.8933
|
||
|
||
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 | | 0.973194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027404 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.049843 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198747
|
||
|
||
|
||
Printed all double excitations greater than 0.022348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2512 % / 1.1558 %
|
||
|
||
||T1||/||T2|| : 8.3709
|
||
|
||
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 | | 0.969096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.024526 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.025778 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.029613 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.025672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198588
|
||
|
||
|
||
Printed all double excitations greater than 0.023724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2261 % / 2.9238 %
|
||
|
||
||T1||/||T2|| : 5.5450
|
||
|
||
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 | | 0.901556 |
|
||
| 7 1 | 2 2 | 10 | | -0.357986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.042072 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.039695 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.067275 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.048254 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.043284 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.058795 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.047702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
|
||
Printed all double excitations greater than 0.035496
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4020361866 10.9399611388
|
||
2 0.4178488082 11.3702444608
|
||
3 0.9793358908 26.6490851961
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.951542924068448
|
||
@@ 8 2 -108.935730302458495
|
||
@@ 8 3 -108.374243219795758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5638 %
|
||
|
||
Double Excitation Contribution : 2.4362 %
|
||
|
||
||T1||/||T2|| : 6.3283
|
||
|
||
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 | | 0.685104 |
|
||
| 7 2 | 1 1 | 7 | | -0.685104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | -0.006446 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | 0.006446 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.011976 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.009573 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.017581 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.015149 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009666 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008540 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.010449 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022293 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007291 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009666 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008540 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013710 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013191 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007075 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010451 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008695 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010451 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008695 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013191 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007075 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007778 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.011976 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.009573 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.010449 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022293 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007291 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009666 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.017581 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.015149 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009666 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013710 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006261 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007778 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006261 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007953 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007232 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006597 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008460 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006639 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.021030 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006254 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.015811 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006788 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021030 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006788 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006254 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.009580 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008481 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009369 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.015811 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006678 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006678 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.022082 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006317 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012177 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012177 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008293 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.022082 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006317 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008293 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010878 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007953 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007232 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006597 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008460 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006639 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006254 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.015811 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.015811 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021030 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006788 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.021030 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006788 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.009580 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008481 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006254 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009369 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012177 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006678 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008293 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006678 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012177 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.022082 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006317 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.022082 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006317 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008293 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010878 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.011976 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007348 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.019175 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009666 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014124 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.009181 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.012031 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009666 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006495 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016864 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.009573 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.006720 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.009147 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013710 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011431 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009204 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006337 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010699 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006673 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006736 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.011976 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.012031 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009666 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.009181 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.009573 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007348 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.019175 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009666 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.006720 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.009147 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013710 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011431 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009204 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006337 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010699 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006673 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006736 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016864 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014124 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.197549
|
||
|
||
Printed all double excitations greater than 0.006243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5005 %
|
||
|
||
Double Excitation Contribution : 3.4995 %
|
||
|
||
||T1||/||T2|| : 5.2512
|
||
|
||
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 | | 0.683649 |
|
||
| 7 2 | 1 1 | 7 | | 0.683649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.059923 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.039527 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.059923 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.039527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.196469
|
||
|
||
Printed all double excitations greater than 0.037414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3830 %
|
||
|
||
Double Excitation Contribution : 9.6170 %
|
||
|
||
||T1||/||T2|| : 3.0657
|
||
|
||
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 | | 0.660849 |
|
||
| 7 2 | 2 1 | 8 | | 0.660699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.081137 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.081123 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.073932 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.085147 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.085161 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.073946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.190140
|
||
|
||
Printed all double excitations greater than 0.062023
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3620833192 9.8527883155
|
||
2 0.3958470449 10.7715460258
|
||
3 0.8966372181 24.3987398374
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.991495791401462
|
||
@@ 8 2 -108.957732065777591
|
||
@@ 8 3 -108.456941892575941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1007 % / 0.5144 %
|
||
|
||
||T1||/||T2|| : 12.7116
|
||
|
||
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 | | 0.687464 |
|
||
| 7 2 | 1 1 | 7 | | 0.687464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003495 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003495 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003619 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005303 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006961 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004394 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.008708 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008859 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004394 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003366 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003359 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006204 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003995 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006204 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003995 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003366 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003359 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004014 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003619 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005367 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.008708 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004132 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008859 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005303 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006961 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003295 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004014 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003295 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004035 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003491 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003232 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004370 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003323 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010685 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003365 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004992 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003497 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004762 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005031 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004180 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004654 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007829 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003255 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003348 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009697 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003222 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004520 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005279 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003235 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010717 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006087 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003983 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004177 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003883 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009602 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003292 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003690 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004079 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005090 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004035 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003491 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003232 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004370 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003323 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007829 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004762 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010685 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003497 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005031 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004180 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003365 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004654 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004992 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003255 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005279 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006087 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003235 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003348 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003690 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009697 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003883 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009602 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003292 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003983 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004177 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010717 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004079 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003222 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004520 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005090 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004622 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006078 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006518 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006694 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004235 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004088 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005443 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004955 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008097 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003355 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004690 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003312 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004614 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006788 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003370 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005754 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003921 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004614 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003139 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005321 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003490 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003401 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004622 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006078 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005367 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004132 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005443 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004955 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004088 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003355 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004690 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006518 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006694 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003312 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004614 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006788 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003370 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005754 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003921 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004614 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003139 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005321 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003490 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003401 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008097 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199384
|
||
|
||
|
||
Printed all double excitations greater than 0.003137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1243 % / 0.8735 %
|
||
|
||
||T1||/||T2|| : 9.9609
|
||
|
||
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 | | -0.689816 |
|
||
| 7 2 | 1 1 | 7 | | 0.689816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.030284 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.030284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.019978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6436 % / 95.0524 %
|
||
|
||
||T1||/||T2|| : 0.2121
|
||
|
||
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 | | -0.140614 |
|
||
| 8 1 | 1 2 | 4 | | 0.141692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.666229 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.666240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.041492
|
||
|
||
|
||
Printed all double excitations greater than 0.195649
|
||
|
||
|
||
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 : -109.3535791106293544
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3724151081841427
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3710539584143078
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3716065747992872
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3716431738942987
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3716469424533102
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3716501671536605
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3716513963877901
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3716515269441345
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3716515666648093
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3716515779599519
|
||
Iter. 11: Coupled cluster CC3 energy : -109.3716515829264324
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.371651582926
|
||
Final 2-norm of the CC vector function: 4.16815623D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9869810955
|
||
|
||
Total RSTAR energy: -109.3535791106
|
||
|
||
Total CC3 energy: -109.3716515829
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.826789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6763087441 18.4032970792
|
||
2 0.7336857760 19.9646055410
|
||
3 0.7692378883 20.9320277274
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.695342838864534
|
||
@@ 1 2 -108.637965806892552
|
||
@@ 1 3 -108.602413694626378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7619 %
|
||
|
||
Double Excitation Contribution : 9.2381 %
|
||
|
||
||T1||/||T2|| : 3.1344
|
||
|
||
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 | | 0.942408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.061403 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.064977 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.064977 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.111791 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.111791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.190538
|
||
|
||
Printed all double excitations greater than 0.060789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.1149 %
|
||
|
||
Double Excitation Contribution : 83.8851 %
|
||
|
||
||T1||/||T2|| : 0.4383
|
||
|
||
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 | | -0.112943 |
|
||
| 1 1 | 2 2 | 15 | | 0.212252 |
|
||
| 2 2 | 1 1 | 27 | | -0.180452 |
|
||
| 3 3 | 1 1 | 34 | | -0.180452 |
|
||
| 5 5 | 1 1 | 41 | | 0.190545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.322344 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.322344 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.677435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9088
|
||
|
||
Printed all single excitations greater than 0.080287
|
||
|
||
Printed all double excitations greater than 0.183178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.6679 %
|
||
|
||
Double Excitation Contribution : 88.3321 %
|
||
|
||
||T1||/||T2|| : 0.3634
|
||
|
||
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 | | -0.147547 |
|
||
| 1 1 | 2 2 | 15 | | 0.172853 |
|
||
| 5 5 | 1 1 | 41 | | -0.242082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | -0.233056 |
|
||
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | -0.233056 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.568080 |
|
||
| 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | 0.191426 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.568080 |
|
||
| 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | 0.191426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.068317
|
||
|
||
Printed all double excitations greater than 0.187970
|
||
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= 0.769238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676411 18.406076
|
||
2 0.735031 20.001208
|
||
3 0.770996 20.979879
|
||
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= 0.770996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676411 18.406069
|
||
2 0.734996 20.000254
|
||
3 0.770950 20.978607
|
||
|
||
Converged root to diff. 0.000047 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.600701955834992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8655 %
|
||
|
||
Double Excitation Contribution : 9.1345 %
|
||
|
||
||T1||/||T2|| : 3.1540
|
||
|
||
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 | | 0.942974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.061108 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.064700 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.064700 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.111370 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.111370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.190647
|
||
|
||
Printed all double excitations greater than 0.060447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.7413 %
|
||
|
||
Double Excitation Contribution : 83.2587 %
|
||
|
||
||T1||/||T2|| : 0.4484
|
||
|
||
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 | | -0.107938 |
|
||
| 1 1 | 2 2 | 15 | | 0.217948 |
|
||
| 2 2 | 1 1 | 27 | | -0.184391 |
|
||
| 3 3 | 1 1 | 34 | | -0.184391 |
|
||
| 5 5 | 1 1 | 41 | | 0.195707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.321064 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.321064 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.674229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9090
|
||
|
||
Printed all single excitations greater than 0.081832
|
||
|
||
Printed all double excitations greater than 0.182492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1625 %
|
||
|
||
Double Excitation Contribution : 87.8375 %
|
||
|
||
||T1||/||T2|| : 0.3721
|
||
|
||
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 | | -0.145379 |
|
||
| 1 1 | 2 2 | 15 | | 0.180597 |
|
||
| 5 5 | 1 1 | 41 | | -0.248034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | -0.233745 |
|
||
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | -0.233745 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.565713 |
|
||
| 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | 0.191450 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.565713 |
|
||
| 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | 0.191450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.069750
|
||
|
||
Printed all double excitations greater than 0.187443
|
||
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= 0.734996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676470 18.407680
|
||
2 0.735808 20.022357
|
||
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= 0.735808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676470 18.407681
|
||
2 0.735792 20.021929
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.635859224623317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9258 %
|
||
|
||
Double Excitation Contribution : 9.0742 %
|
||
|
||
||T1||/||T2|| : 3.1655
|
||
|
||
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 | | 0.943313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.060953 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.064501 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.064501 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.111117 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.111117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190710
|
||
|
||
Printed all double excitations greater than 0.060247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.1246 %
|
||
|
||
Double Excitation Contribution : 82.8754 %
|
||
|
||
||T1||/||T2|| : 0.4546
|
||
|
||
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 | | -0.104998 |
|
||
| 1 1 | 2 2 | 15 | | 0.221388 |
|
||
| 2 2 | 1 1 | 27 | | -0.186716 |
|
||
| 3 3 | 1 1 | 34 | | -0.186716 |
|
||
| 5 5 | 1 1 | 41 | | 0.198730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.320244 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.320244 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.672290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9090
|
||
|
||
Printed all single excitations greater than 0.082764
|
||
|
||
Printed all double excitations greater than 0.182072
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.676470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676573 18.410493
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.676573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676573 18.410493
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.695078395520980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0203 %
|
||
|
||
Double Excitation Contribution : 8.9797 %
|
||
|
||
||T1||/||T2|| : 3.1837
|
||
|
||
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 | | 0.943821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.060677 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.064254 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.064254 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.110721 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.110721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.190809
|
||
|
||
Printed all double excitations greater than 0.059932
|
||
|
||
--------------------------
|
||
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= 0.778654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6284672991 17.1014651387
|
||
2 0.7385866295 20.0979645482
|
||
3 0.7714482400 20.9921744562
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.743184283843632
|
||
@@ 1 2 -108.633064953406091
|
||
@@ 1 3 -108.600203342945065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4298 % / 1.4526 %
|
||
|
||
||T1||/||T2|| : 7.2196
|
||
|
||
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 | | 0.953670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050802 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.198109
|
||
|
||
|
||
Printed all double excitations greater than 0.027441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2738 % / 1.5020 %
|
||
|
||
||T1||/||T2|| : 7.4371
|
||
|
||
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 | | -0.728870 |
|
||
| 5 5 | 1 1 | 41 | | -0.596362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.028800 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.028800 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.028404 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.028404 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.032614 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.032614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9446
|
||
|
||
|
||
Printed all single excitations greater than 0.198216
|
||
|
||
|
||
Printed all double excitations greater than 0.026652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6704 % / 1.0746 %
|
||
|
||
||T1||/||T2|| : 7.5038
|
||
|
||
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 | | -0.250459 |
|
||
| 2 2 | 1 1 | 27 | | 0.668542 |
|
||
| 3 3 | 1 1 | 34 | | 0.668542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.029402 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.027367 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.027367 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.052133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026420
|
||
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= 0.771448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628457 17.101191
|
||
2 0.738586 20.097940
|
||
3 0.771463 20.992571
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.600188774456498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4298 % / 1.4527 %
|
||
|
||
||T1||/||T2|| : 7.2194
|
||
|
||
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 | | 0.953689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050804 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.198109
|
||
|
||
|
||
Printed all double excitations greater than 0.027441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2738 % / 1.5020 %
|
||
|
||
||T1||/||T2|| : 7.4373
|
||
|
||
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 | | -0.728896 |
|
||
| 5 5 | 1 1 | 41 | | -0.596383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.028798 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.028798 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.028405 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.028405 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.032617 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.032617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9446
|
||
|
||
|
||
Printed all single excitations greater than 0.198216
|
||
|
||
|
||
Printed all double excitations greater than 0.026652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6704 % / 1.0746 %
|
||
|
||
||T1||/||T2|| : 7.5038
|
||
|
||
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 | | -0.250388 |
|
||
| 2 2 | 1 1 | 27 | | 0.668556 |
|
||
| 3 3 | 1 1 | 34 | | 0.668556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.029403 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.027367 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.027367 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.052133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026420
|
||
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= 0.738586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628515 17.102754
|
||
2 0.738655 20.099818
|
||
|
||
Converged root to diff. -0.000069 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.632996832061224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4283 % / 1.4481 %
|
||
|
||
||T1||/||T2|| : 7.2313
|
||
|
||
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 | | 0.953759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050698 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
|
||
Printed all single excitations greater than 0.198115
|
||
|
||
|
||
Printed all double excitations greater than 0.027397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2729 % / 1.4968 %
|
||
|
||
||T1||/||T2|| : 7.4502
|
||
|
||
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 | | -0.728902 |
|
||
| 5 5 | 1 1 | 41 | | -0.596458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.028717 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.028717 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.028376 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.028376 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.032523 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.032523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
|
||
Printed all single excitations greater than 0.198222
|
||
|
||
|
||
Printed all double excitations greater than 0.026606
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628657 17.106636
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628657 17.106641
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.742994090234319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4246 % / 1.4345 %
|
||
|
||
||T1||/||T2|| : 7.2657
|
||
|
||
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 | | 0.953935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050388 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027270
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.756437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5105188610 13.8919248728
|
||
2 0.7120368478 19.3755082368
|
||
3 0.7483102440 20.3625575583
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.861132721935846
|
||
@@ 2 2 -108.659614735139257
|
||
@@ 2 3 -108.623341338904169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7508 %
|
||
|
||
Double Excitation Contribution : 19.2492 %
|
||
|
||
||T1||/||T2|| : 2.0482
|
||
|
||
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 | | 0.882469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.304556 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.169709 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.142067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.179723
|
||
|
||
Printed all double excitations greater than 0.087748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7618 %
|
||
|
||
Double Excitation Contribution : 5.2382 %
|
||
|
||
||T1||/||T2|| : 4.2533
|
||
|
||
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 | | 0.970234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081724 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057431 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048923 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194691
|
||
|
||
Printed all double excitations greater than 0.045774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7271 %
|
||
|
||
Double Excitation Contribution : 16.2729 %
|
||
|
||
||T1||/||T2|| : 2.2683
|
||
|
||
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 | | 0.900295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212173 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.095464 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.090902 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.095156 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.179404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.183005
|
||
|
||
Printed all double excitations greater than 0.080679
|
||
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= 0.748310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510550 13.892784
|
||
2 0.712077 19.376593
|
||
3 0.748351 20.363664
|
||
|
||
Converged root to diff. -0.000041 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.623300677222446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7761 %
|
||
|
||
Double Excitation Contribution : 19.2239 %
|
||
|
||
||T1||/||T2|| : 2.0498
|
||
|
||
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 | | 0.882611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.304317 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.169584 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.141929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.179751
|
||
|
||
Printed all double excitations greater than 0.087690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7648 %
|
||
|
||
Double Excitation Contribution : 5.2352 %
|
||
|
||
||T1||/||T2|| : 4.2546
|
||
|
||
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 | | 0.970249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081698 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057409 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048893 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194694
|
||
|
||
Printed all double excitations greater than 0.045761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8152 %
|
||
|
||
Double Excitation Contribution : 16.1848 %
|
||
|
||
||T1||/||T2|| : 2.2757
|
||
|
||
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 | | 0.900870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211191 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.095260 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.090925 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.095185 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.178397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.183101
|
||
|
||
Printed all double excitations greater than 0.080461
|
||
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= 0.712077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510693 13.896676
|
||
2 0.712248 19.381267
|
||
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= 0.712248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510693 13.896659
|
||
2 0.712248 19.381248
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.659403806872021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.8847 %
|
||
|
||
Double Excitation Contribution : 19.1153 %
|
||
|
||
||T1||/||T2|| : 2.0570
|
||
|
||
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 | | 0.883227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.303296 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.168973 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.141398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.179872
|
||
|
||
Printed all double excitations greater than 0.087442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7790 %
|
||
|
||
Double Excitation Contribution : 5.2210 %
|
||
|
||
||T1||/||T2|| : 4.2607
|
||
|
||
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 | | 0.970323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081572 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057299 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048739 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194709
|
||
|
||
Printed all double excitations greater than 0.045699
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.510693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511430 13.916716
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.511430
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511428 13.916654
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.860223957893822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4355 %
|
||
|
||
Double Excitation Contribution : 18.5645 %
|
||
|
||
||T1||/||T2|| : 2.0944
|
||
|
||
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 | | 0.886336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.298099 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.166073 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.138440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.180483
|
||
|
||
Printed all double excitations greater than 0.086173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.744107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4269467811 11.6178128968
|
||
2 0.6873155917 18.7028086406
|
||
3 0.7008992856 19.0724397523
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.944704801859700
|
||
@@ 2 2 -108.684335991177051
|
||
@@ 2 3 -108.670752297349736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3083 % / 2.2852 %
|
||
|
||
||T1||/||T2|| : 6.1285
|
||
|
||
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 | | 0.964649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.044535 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038943 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.090363 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.048001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.197390
|
||
|
||
|
||
Printed all double excitations greater than 0.032208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3340 % / 1.1242 %
|
||
|
||
||T1||/||T2|| : 8.2207
|
||
|
||
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 | | 0.950011 |
|
||
| 2 1 | 1 2 | 8 | | 0.252696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028351 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198536
|
||
|
||
|
||
Printed all double excitations greater than 0.024151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0522 %
|
||
|
||
Double Excitation Contribution (+/-): 14.0510 % / 55.8967 %
|
||
|
||
||T1||/||T2|| : 0.6555
|
||
|
||
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 | | -0.164829 |
|
||
| 2 1 | 1 2 | 8 | | 0.513268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.490373 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.353836 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.488239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
|
||
Printed all single excitations greater than 0.109640
|
||
|
||
|
||
Printed all double excitations greater than 0.167270
|
||
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= 0.700899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427017 11.619715
|
||
2 0.687494 18.707665
|
||
3 0.702134 19.106032
|
||
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= 0.702134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427019 11.619767
|
||
2 0.687491 18.707585
|
||
3 0.702109 19.105352
|
||
|
||
Converged root to diff. 0.000025 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.669542799216089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3069 % / 2.2727 %
|
||
|
||
||T1||/||T2|| : 6.1454
|
||
|
||
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 | | 0.964727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.044402 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038805 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.090004 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.047790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.197404
|
||
|
||
|
||
Printed all double excitations greater than 0.032122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3308 % / 1.1104 %
|
||
|
||
||T1||/||T2|| : 8.2696
|
||
|
||
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 | | 0.950111 |
|
||
| 2 1 | 1 2 | 8 | | 0.252708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028296 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198554
|
||
|
||
|
||
Printed all double excitations greater than 0.024010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.2783 %
|
||
|
||
Double Excitation Contribution (+/-): 13.7134 % / 55.0083 %
|
||
|
||
||T1||/||T2|| : 0.6746
|
||
|
||
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 | | -0.164116 |
|
||
| 2 1 | 1 2 | 8 | | 0.525270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.486225 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.349426 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.484231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.111854
|
||
|
||
|
||
Printed all double excitations greater than 0.165797
|
||
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= 0.687491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427036 11.620230
|
||
2 0.687528 18.708596
|
||
|
||
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.684123305874650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3066 % / 2.2702 %
|
||
|
||
||T1||/||T2|| : 6.1487
|
||
|
||
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 | | 0.964743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.044374 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038782 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.089944 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.047759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.197406
|
||
|
||
|
||
Printed all double excitations greater than 0.032105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3308 % / 1.1102 %
|
||
|
||
||T1||/||T2|| : 8.2701
|
||
|
||
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 | | 0.950108 |
|
||
| 2 1 | 1 2 | 8 | | 0.252719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028296 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198554
|
||
|
||
|
||
Printed all double excitations greater than 0.024009
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427454 11.631612
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427454 11.631625
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.944197207488415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3005 % / 2.2017 %
|
||
|
||
||T1||/||T2|| : 6.2421
|
||
|
||
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 | | 0.965173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043695 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038158 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.087962 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.046516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.197482
|
||
|
||
|
||
Printed all double excitations greater than 0.031637
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.756437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5105188610 13.8919248728
|
||
2 0.7120368478 19.3755082368
|
||
3 0.7483102440 20.3625575583
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.861132721935846
|
||
@@ 3 2 -108.659614735139257
|
||
@@ 3 3 -108.623341338904183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7508 %
|
||
|
||
Double Excitation Contribution : 19.2492 %
|
||
|
||
||T1||/||T2|| : 2.0482
|
||
|
||
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 | | 0.882469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.169709 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.304556 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.142067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.179723
|
||
|
||
Printed all double excitations greater than 0.087748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7618 %
|
||
|
||
Double Excitation Contribution : 5.2382 %
|
||
|
||
||T1||/||T2|| : 4.2533
|
||
|
||
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 | | 0.970234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081724 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057431 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048923 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194691
|
||
|
||
Printed all double excitations greater than 0.045774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7271 %
|
||
|
||
Double Excitation Contribution : 16.2729 %
|
||
|
||
||T1||/||T2|| : 2.2683
|
||
|
||
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 | | 0.900295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212173 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.095464 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.095156 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.090902 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.179404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.183005
|
||
|
||
Printed all double excitations greater than 0.080679
|
||
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= 0.748310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510550 13.892784
|
||
2 0.712077 19.376593
|
||
3 0.748351 20.363664
|
||
|
||
Converged root to diff. -0.000041 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.623300677222446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7761 %
|
||
|
||
Double Excitation Contribution : 19.2239 %
|
||
|
||
||T1||/||T2|| : 2.0498
|
||
|
||
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 | | 0.882611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.169584 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.304317 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.141929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.179751
|
||
|
||
Printed all double excitations greater than 0.087690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7648 %
|
||
|
||
Double Excitation Contribution : 5.2352 %
|
||
|
||
||T1||/||T2|| : 4.2546
|
||
|
||
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 | | 0.970249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081698 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057409 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048893 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194694
|
||
|
||
Printed all double excitations greater than 0.045761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8152 %
|
||
|
||
Double Excitation Contribution : 16.1848 %
|
||
|
||
||T1||/||T2|| : 2.2757
|
||
|
||
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 | | 0.900870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211191 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.095260 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.095185 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.090925 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.178397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.183101
|
||
|
||
Printed all double excitations greater than 0.080461
|
||
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= 0.712077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510693 13.896676
|
||
2 0.712248 19.381267
|
||
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= 0.712248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510693 13.896659
|
||
2 0.712248 19.381248
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.659403806872021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.8847 %
|
||
|
||
Double Excitation Contribution : 19.1153 %
|
||
|
||
||T1||/||T2|| : 2.0570
|
||
|
||
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 | | 0.883227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.168973 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.303296 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.141398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.179872
|
||
|
||
Printed all double excitations greater than 0.087442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7790 %
|
||
|
||
Double Excitation Contribution : 5.2210 %
|
||
|
||
||T1||/||T2|| : 4.2607
|
||
|
||
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 | | 0.970323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081572 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057299 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048739 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194709
|
||
|
||
Printed all double excitations greater than 0.045699
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.510693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511430 13.916716
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.511430
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511428 13.916654
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.860223957893822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4355 %
|
||
|
||
Double Excitation Contribution : 18.5645 %
|
||
|
||
||T1||/||T2|| : 2.0944
|
||
|
||
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 | | 0.886336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.166073 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.298099 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.138440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.180483
|
||
|
||
Printed all double excitations greater than 0.086173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.744107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4269467811 11.6178128968
|
||
2 0.6873155917 18.7028086406
|
||
3 0.7008992856 19.0724397523
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.944704801859700
|
||
@@ 3 2 -108.684335991177065
|
||
@@ 3 3 -108.670752297349736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3083 % / 2.2852 %
|
||
|
||
||T1||/||T2|| : 6.1285
|
||
|
||
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 | | 0.964649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.090363 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.044535 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038943 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.048001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.197390
|
||
|
||
|
||
Printed all double excitations greater than 0.032208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3340 % / 1.1242 %
|
||
|
||
||T1||/||T2|| : 8.2207
|
||
|
||
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 | | 0.950011 |
|
||
| 3 1 | 1 2 | 8 | | 0.252696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028351 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198536
|
||
|
||
|
||
Printed all double excitations greater than 0.024151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0522 %
|
||
|
||
Double Excitation Contribution (+/-): 14.0510 % / 55.8967 %
|
||
|
||
||T1||/||T2|| : 0.6555
|
||
|
||
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 | | -0.164829 |
|
||
| 3 1 | 1 2 | 8 | | 0.513268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490373 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.353836 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.488239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
|
||
Printed all single excitations greater than 0.109640
|
||
|
||
|
||
Printed all double excitations greater than 0.167270
|
||
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= 0.700899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427017 11.619715
|
||
2 0.687494 18.707665
|
||
3 0.702134 19.106032
|
||
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= 0.702134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427019 11.619767
|
||
2 0.687491 18.707585
|
||
3 0.702109 19.105352
|
||
|
||
Converged root to diff. 0.000025 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.669542799216089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3069 % / 2.2727 %
|
||
|
||
||T1||/||T2|| : 6.1454
|
||
|
||
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 | | 0.964727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.090004 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.044402 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038805 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.047790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.197404
|
||
|
||
|
||
Printed all double excitations greater than 0.032122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3308 % / 1.1104 %
|
||
|
||
||T1||/||T2|| : 8.2696
|
||
|
||
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 | | 0.950111 |
|
||
| 3 1 | 1 2 | 8 | | 0.252708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028296 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198554
|
||
|
||
|
||
Printed all double excitations greater than 0.024010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.2783 %
|
||
|
||
Double Excitation Contribution (+/-): 13.7134 % / 55.0083 %
|
||
|
||
||T1||/||T2|| : 0.6746
|
||
|
||
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 | | -0.164116 |
|
||
| 3 1 | 1 2 | 8 | | 0.525270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.486225 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.349426 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.484231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.111854
|
||
|
||
|
||
Printed all double excitations greater than 0.165797
|
||
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= 0.687491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427036 11.620230
|
||
2 0.687528 18.708596
|
||
|
||
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.684123305874635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3066 % / 2.2702 %
|
||
|
||
||T1||/||T2|| : 6.1487
|
||
|
||
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 | | 0.964743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.089944 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.044374 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038782 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.047759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.197406
|
||
|
||
|
||
Printed all double excitations greater than 0.032105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3308 % / 1.1102 %
|
||
|
||
||T1||/||T2|| : 8.2701
|
||
|
||
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 | | 0.950108 |
|
||
| 3 1 | 1 2 | 8 | | 0.252719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028296 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198554
|
||
|
||
|
||
Printed all double excitations greater than 0.024009
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427454 11.631612
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427454 11.631625
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.944197207488415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3005 % / 2.2017 %
|
||
|
||
||T1||/||T2|| : 6.2421
|
||
|
||
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 | | 0.965173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.087962 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043695 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038158 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.046516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.197482
|
||
|
||
|
||
Printed all double excitations greater than 0.031637
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.852248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7409754140 20.1629666809
|
||
2 0.7911019313 21.5269786008
|
||
3 0.7981304461 21.7182342191
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.630676168910526
|
||
@@ 4 2 -108.580549651664640
|
||
@@ 4 3 -108.573521136804985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6772 %
|
||
|
||
Double Excitation Contribution : 99.3228 %
|
||
|
||
||T1||/||T2|| : 0.0826
|
||
|
||
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 | | 0.022382 |
|
||
| 3 2 | 1 1 | 7 | | 0.022382 |
|
||
| 4 1 | 1 2 | 4 | | 0.069854 |
|
||
| 8 5 | 1 1 | 21 | | -0.024778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.348134 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.892367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.016458
|
||
|
||
Printed all double excitations greater than 0.199322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5814 %
|
||
|
||
Double Excitation Contribution : 13.4186 %
|
||
|
||
||T1||/||T2|| : 2.5401
|
||
|
||
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 | | 0.656556 |
|
||
| 3 2 | 1 1 | 7 | | 0.656556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.142932 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.076526 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.104365 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.142931 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.104365 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.076526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.186098
|
||
|
||
Printed all double excitations greater than 0.073263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7084 %
|
||
|
||
Double Excitation Contribution : 10.2916 %
|
||
|
||
||T1||/||T2|| : 2.9524
|
||
|
||
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 | | 0.668548 |
|
||
| 3 2 | 1 1 | 7 | | -0.668548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.102452 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.102451 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.102452 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.102451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.189429
|
||
|
||
Printed all double excitations greater than 0.064161
|
||
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= 0.798130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.742890 20.215064
|
||
2 0.791371 21.534305
|
||
3 0.798406 21.725742
|
||
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= 0.798406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.742880 20.214804
|
||
2 0.791370 21.534272
|
||
3 0.798405 21.725707
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.573246505236384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6923 %
|
||
|
||
Double Excitation Contribution : 99.3077 %
|
||
|
||
||T1||/||T2|| : 0.0835
|
||
|
||
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 | | 0.023328 |
|
||
| 3 2 | 1 1 | 7 | | 0.023328 |
|
||
| 4 1 | 1 2 | 4 | | 0.070232 |
|
||
| 8 5 | 1 1 | 21 | | -0.024995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.350228 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.891467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.016641
|
||
|
||
Printed all double excitations greater than 0.199306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7153 %
|
||
|
||
Double Excitation Contribution : 13.2847 %
|
||
|
||
||T1||/||T2|| : 2.5549
|
||
|
||
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 | | 0.657069 |
|
||
| 3 2 | 1 1 | 7 | | 0.657069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.141735 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.076267 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.103411 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.141735 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.103411 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.076267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.186242
|
||
|
||
Printed all double excitations greater than 0.072896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8319 %
|
||
|
||
Double Excitation Contribution : 10.1681 %
|
||
|
||
||T1||/||T2|| : 2.9723
|
||
|
||
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 | | 0.669012 |
|
||
| 3 2 | 1 1 | 7 | | -0.669012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.101307 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.101307 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.101307 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.101307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.189559
|
||
|
||
Printed all double excitations greater than 0.063775
|
||
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= 0.791370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743124 20.221436
|
||
2 0.791401 21.535111
|
||
|
||
Converged root to diff. -0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.580250780971042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6944 %
|
||
|
||
Double Excitation Contribution : 99.3056 %
|
||
|
||
||T1||/||T2|| : 0.0836
|
||
|
||
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 | | 0.023434 |
|
||
| 3 2 | 1 1 | 7 | | 0.023434 |
|
||
| 4 1 | 1 2 | 4 | | 0.070299 |
|
||
| 8 5 | 1 1 | 21 | | -0.025010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.350406 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.891370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.016666
|
||
|
||
Printed all double excitations greater than 0.199304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7146 %
|
||
|
||
Double Excitation Contribution : 13.2854 %
|
||
|
||
||T1||/||T2|| : 2.5548
|
||
|
||
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 | | 0.657067 |
|
||
| 3 2 | 1 1 | 7 | | 0.657067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.141737 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.076267 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.103401 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.141737 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.103401 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.076267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.186241
|
||
|
||
Printed all double excitations greater than 0.072898
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.743124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744758 20.265888
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.744758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744703 20.264410
|
||
|
||
Converged root to diff. 0.000054 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.626948208454181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7064 %
|
||
|
||
Double Excitation Contribution : 99.2936 %
|
||
|
||
||T1||/||T2|| : 0.0843
|
||
|
||
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 | | 0.024100 |
|
||
| 3 2 | 1 1 | 7 | | 0.024100 |
|
||
| 4 1 | 1 2 | 4 | | 0.070632 |
|
||
| 8 5 | 1 1 | 21 | | -0.025202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.352210 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.890614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.016810
|
||
|
||
Printed all double excitations greater than 0.199292
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.831790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7137061845 19.4209331998
|
||
2 0.7395594491 20.1244363143
|
||
3 0.7847996069 21.3554836299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.657945398414924
|
||
@@ 4 2 -108.632092133871808
|
||
@@ 4 3 -108.586851976073021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0370 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7266 % / 99.2364 %
|
||
|
||
||T1||/||T2|| : 0.0192
|
||
|
||
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 | | -0.013399 |
|
||
| 3 2 | 1 1 | 7 | | 0.013399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.338933 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.887333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
|
||
Printed all single excitations greater than 0.003845
|
||
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.9821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1170 % / 89.9008 %
|
||
|
||
||T1||/||T2|| : 0.3330
|
||
|
||
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 | | -0.222036 |
|
||
| 3 2 | 1 1 | 7 | | -0.222036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.470131 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.422805 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.470131 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.422805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
|
||
Printed all single excitations greater than 0.063189
|
||
|
||
|
||
Printed all double excitations greater than 0.189756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.1353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3298 % / 30.5349 %
|
||
|
||
||T1||/||T2|| : 1.4966
|
||
|
||
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 | | 0.586352 |
|
||
| 3 2 | 1 1 | 7 | | -0.586352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.297627 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.199359 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.297627 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.199359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.166295
|
||
|
||
|
||
Printed all double excitations greater than 0.111112
|
||
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= 0.784800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.715422 19.467635
|
||
2 0.740713 20.155825
|
||
3 0.785653 21.378705
|
||
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= 0.785653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.715392 19.466801
|
||
2 0.740694 20.155304
|
||
3 0.785646 21.378506
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.586005918202872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7273 % / 99.2373 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
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 | | -0.013106 |
|
||
| 3 2 | 1 1 | 7 | | 0.013106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.340848 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.886756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
|
||
Printed all single excitations greater than 0.003764
|
||
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.3876 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1176 % / 89.4949 %
|
||
|
||
||T1||/||T2|| : 0.3405
|
||
|
||
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 | | -0.226538 |
|
||
| 3 2 | 1 1 | 7 | | -0.226539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.469084 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.421662 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.469084 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.421662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
|
||
Printed all single excitations greater than 0.064459
|
||
|
||
|
||
Printed all double excitations greater than 0.189328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.9940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3279 % / 28.6782 %
|
||
|
||
||T1||/||T2|| : 1.5645
|
||
|
||
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 | | 0.594233 |
|
||
| 3 2 | 1 1 | 7 | | -0.594204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.289424 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.190788 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.289423 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.190785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.168516
|
||
|
||
|
||
Printed all double excitations greater than 0.107714
|
||
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= 0.740694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716979 19.509985
|
||
2 0.741765 20.184464
|
||
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= 0.741765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716942 19.508971
|
||
2 0.741742 20.183831
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.629909435060668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7279 % / 99.2374 %
|
||
|
||
||T1||/||T2|| : 0.0186
|
||
|
||
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 | | -0.012958 |
|
||
| 3 2 | 1 1 | 7 | | 0.012958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.342551 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.886232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
|
||
Printed all single excitations greater than 0.003723
|
||
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.7859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1181 % / 89.0959 %
|
||
|
||
||T1||/||T2|| : 0.3477
|
||
|
||
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 | | -0.230876 |
|
||
| 3 2 | 1 1 | 7 | | -0.230876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.468119 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.420469 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.468119 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.420469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
|
||
Printed all single excitations greater than 0.065684
|
||
|
||
|
||
Printed all double excitations greater than 0.188906
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.716942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.717796 19.532223
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.717796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.717767 19.531428
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.653884795596156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7281 % / 99.2383 %
|
||
|
||
||T1||/||T2|| : 0.0183
|
||
|
||
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 | | -0.012755 |
|
||
| 3 2 | 1 1 | 7 | | 0.012755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.343446 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.885960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
|
||
Printed all single excitations greater than 0.003667
|
||
|
||
|
||
Printed all double excitations greater than 0.199966
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.702826
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4113897555 11.1944846958
|
||
2 0.5891153357 16.0306437437
|
||
3 0.6976406073 18.9837666055
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.960261827469012
|
||
@@ 5 2 -108.782536247228677
|
||
@@ 5 3 -108.674010975633180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9766 %
|
||
|
||
Double Excitation Contribution : 4.0234 %
|
||
|
||
||T1||/||T2|| : 4.8841
|
||
|
||
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 | | 0.682588 |
|
||
| 7 3 | 1 1 | 37 | | -0.682588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.072927 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.043263 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.072927 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.043263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195935
|
||
|
||
Printed all double excitations greater than 0.040117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7337 %
|
||
|
||
Double Excitation Contribution : 4.2663 %
|
||
|
||
||T1||/||T2|| : 4.7370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.278016 |
|
||
| 6 2 | 1 1 | 29 | | 0.645553 |
|
||
| 7 3 | 1 1 | 37 | | 0.645553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063374 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044404 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.063374 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.044404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.195687
|
||
|
||
Printed all double excitations greater than 0.041310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4722 %
|
||
|
||
Double Excitation Contribution : 7.5278 %
|
||
|
||
||T1||/||T2|| : 3.5049
|
||
|
||
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 | | 0.945512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.067266 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.079457 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.061529 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099850 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099850 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.055494 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.055494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.192325
|
||
|
||
Printed all double excitations greater than 0.054874
|
||
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= 0.697641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411418 11.195249
|
||
2 0.589172 16.032177
|
||
3 0.697650 18.984015
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.674001843320212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9766 %
|
||
|
||
Double Excitation Contribution : 4.0234 %
|
||
|
||
||T1||/||T2|| : 4.8841
|
||
|
||
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 | | 0.682588 |
|
||
| 7 3 | 1 1 | 37 | | -0.682588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.072927 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.043263 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.072927 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.043263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195935
|
||
|
||
Printed all double excitations greater than 0.040117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7337 %
|
||
|
||
Double Excitation Contribution : 4.2663 %
|
||
|
||
||T1||/||T2|| : 4.7370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.278020 |
|
||
| 6 2 | 1 1 | 29 | | 0.645550 |
|
||
| 7 3 | 1 1 | 37 | | 0.645550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063377 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044403 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.063377 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.044403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.195687
|
||
|
||
Printed all double excitations greater than 0.041310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4752 %
|
||
|
||
Double Excitation Contribution : 7.5248 %
|
||
|
||
||T1||/||T2|| : 3.5056
|
||
|
||
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 | | 0.945527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.067246 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.079438 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.061519 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099825 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099825 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.055487 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.055487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.192328
|
||
|
||
Printed all double excitations greater than 0.054863
|
||
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= 0.589172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412009 11.211331
|
||
2 0.590365 16.064652
|
||
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= 0.590365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412003 11.211170
|
||
2 0.590353 16.064335
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.781298111050774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0007 %
|
||
|
||
Double Excitation Contribution : 3.9993 %
|
||
|
||
||T1||/||T2|| : 4.8994
|
||
|
||
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 | | 0.682649 |
|
||
| 7 3 | 1 1 | 37 | | -0.682649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.072285 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.043134 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.072285 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.043134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195960
|
||
|
||
Printed all double excitations greater than 0.039996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7519 %
|
||
|
||
Double Excitation Contribution : 4.2481 %
|
||
|
||
||T1||/||T2|| : 4.7476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.280223 |
|
||
| 6 2 | 1 1 | 29 | | 0.645040 |
|
||
| 7 3 | 1 1 | 37 | | 0.645040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062790 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044292 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.062790 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.044292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.195706
|
||
|
||
Printed all double excitations greater than 0.041222
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412874 11.234882
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412871 11.234779
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.958781054366241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0343 %
|
||
|
||
Double Excitation Contribution : 3.9657 %
|
||
|
||
||T1||/||T2|| : 4.9210
|
||
|
||
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 | | 0.682737 |
|
||
| 7 3 | 1 1 | 37 | | -0.682737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.071392 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.042962 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.071392 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.042962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195994
|
||
|
||
Printed all double excitations greater than 0.039828
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.665293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3160914206 8.6012850907
|
||
2 0.3597552714 9.7894389129
|
||
3 0.6603386441 17.9687285524
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.055560162354539
|
||
@@ 5 2 -109.011896311480243
|
||
@@ 5 3 -108.711312938858796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1578 % / 0.4816 %
|
||
|
||
||T1||/||T2|| : 12.4655
|
||
|
||
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 | | 0.683958 |
|
||
| 7 3 | 1 1 | 37 | | 0.683958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003538 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003538 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004453 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004453 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009323 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004277 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005943 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003289 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003837 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003950 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003754 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006467 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003943 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005141 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003802 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012228 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003837 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003950 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003802 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003754 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006467 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003943 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005141 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003390 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009323 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010510 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008504 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003642 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004527 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012228 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005943 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004277 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003289 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003845 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004315 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003845 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004315 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004069 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003601 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004596 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003219 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003278 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003433 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008473 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008473 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011051 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003519 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011051 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003519 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003433 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005680 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004361 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004597 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005577 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003297 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005478 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004192 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011460 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010315 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003339 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004822 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004307 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010175 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003571 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003310 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011460 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003310 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007971 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004192 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005357 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004069 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003601 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004596 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003219 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011051 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003433 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005577 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008473 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003519 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003278 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003433 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011051 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003519 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005680 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004361 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004597 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008473 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011460 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003310 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004192 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003297 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005478 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007971 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004192 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010315 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004307 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010175 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003571 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011460 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003310 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003339 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004822 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005357 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003837 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003837 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010510 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008504 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003642 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004527 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.003199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1142 % / 0.5598 %
|
||
|
||
||T1||/||T2|| : 12.1396
|
||
|
||
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 | | -0.688227 |
|
||
| 7 3 | 1 1 | 37 | | 0.688227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003446 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003446 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004502 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004502 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013725 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004132 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005075 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011471 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004565 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005357 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005609 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003589 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003424 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004316 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003759 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003708 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006220 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004192 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004907 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005069 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003429 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012133 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003379 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003608 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003759 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005069 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003429 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003708 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006220 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004192 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004907 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004316 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003379 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003608 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006919 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004693 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013725 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011471 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004565 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005357 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004132 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012133 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005609 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005075 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003589 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003424 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003992 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003992 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004178 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003632 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004515 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003348 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003313 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003472 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008332 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011260 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003581 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004987 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005365 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004504 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004748 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003352 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005550 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005370 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003797 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004159 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006298 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011279 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003513 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010773 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003417 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004900 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004409 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.010462 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003594 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004059 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005293 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004178 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003632 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004515 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003348 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004987 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003352 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005550 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008332 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003313 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003472 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011260 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003581 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005365 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004504 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004748 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004059 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005370 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006298 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003797 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003513 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004159 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010773 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004409 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010462 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003594 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011279 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003417 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004900 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005293 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004885 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006438 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003562 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005070 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005280 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004973 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004429 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007175 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003633 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004885 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006438 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003562 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005070 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006919 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005280 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004693 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003633 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004973 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004429 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.003284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3495 % / 1.6665 %
|
||
|
||
||T1||/||T2|| : 6.9716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.232595 |
|
||
| 5 1 | 1 2 | 15 | | 0.930207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043738 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043738 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.031140 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.030533 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.031140 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.030533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.197974
|
||
|
||
|
||
Printed all double excitations greater than 0.028397
|
||
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= 0.660339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316101 8.601556
|
||
2 0.359771 9.789870
|
||
3 0.660347 17.968966
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.711304230761144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1578 % / 0.4816 %
|
||
|
||
||T1||/||T2|| : 12.4656
|
||
|
||
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 | | 0.683958 |
|
||
| 7 3 | 1 1 | 37 | | 0.683958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003538 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003538 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004453 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004453 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009323 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004277 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005944 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003289 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003837 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003950 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003754 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006467 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003943 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005141 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003802 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012229 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003837 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003950 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003802 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003754 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006467 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003943 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005141 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003390 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009323 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010510 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008504 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003642 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004527 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012229 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005944 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004277 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003289 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003845 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004315 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003845 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004315 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004069 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003601 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004596 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003219 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003278 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003433 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008472 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008472 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011051 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003519 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011051 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003519 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003433 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005680 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004361 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004597 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005577 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003297 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005478 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004192 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011460 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010314 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003339 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004822 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004307 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010175 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003571 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003310 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011460 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003310 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007971 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004192 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005357 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004069 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003601 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004596 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003219 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011051 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003433 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005577 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008472 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003519 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003278 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003433 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011051 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003519 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005680 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004361 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004597 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008472 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011460 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003310 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004192 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003297 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005478 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007971 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004192 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010314 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004307 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010175 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003571 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011460 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003310 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003339 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004822 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005357 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003837 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003837 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010510 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008504 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003642 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004527 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.003199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1142 % / 0.5598 %
|
||
|
||
||T1||/||T2|| : 12.1396
|
||
|
||
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 | | -0.688227 |
|
||
| 7 3 | 1 1 | 37 | | 0.688227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003446 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003446 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004502 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004502 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013725 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004132 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005075 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011471 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004565 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005357 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005609 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003589 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003424 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004316 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003759 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003708 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006220 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004192 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004907 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005069 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003429 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012133 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003379 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003608 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003759 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005069 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003429 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003708 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006220 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004192 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004907 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004316 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003379 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003608 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006919 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004693 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013725 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011471 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004565 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005357 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004132 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012133 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005609 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005075 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003589 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003424 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003992 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003992 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004178 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003632 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004515 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003348 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003313 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003472 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008332 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011260 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003581 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004987 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005365 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004504 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004748 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003352 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005550 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005370 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003797 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004159 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006298 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011279 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003513 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010773 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003417 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004900 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004409 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.010462 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003594 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004059 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005293 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004178 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003632 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004515 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003348 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004987 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003352 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005550 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008332 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003313 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003472 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011260 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003581 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005365 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004504 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004748 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004059 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005370 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006298 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003797 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003513 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004159 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010773 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004409 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010462 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003594 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011279 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003417 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004900 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005293 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004885 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006438 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003562 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005070 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005280 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004973 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004429 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007175 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003633 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004885 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006438 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003562 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005070 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006919 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005280 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004693 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003633 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004973 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004429 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.003284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3493 % / 1.6659 %
|
||
|
||
||T1||/||T2|| : 6.9729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.232576 |
|
||
| 5 1 | 1 2 | 15 | | 0.930220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043726 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043726 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.031132 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.030530 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.031132 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.030530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.197974
|
||
|
||
|
||
Printed all double excitations greater than 0.028392
|
||
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= 0.359771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316791 8.620321
|
||
2 0.360767 9.816978
|
||
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= 0.360767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316789 8.620276
|
||
2 0.360765 9.816908
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.010886838526147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1569 % / 0.4778 %
|
||
|
||
||T1||/||T2|| : 12.5122
|
||
|
||
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 | | 0.683872 |
|
||
| 7 3 | 1 1 | 37 | | 0.683872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003542 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003542 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004444 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004444 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009214 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004242 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005920 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003277 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003827 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003874 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003724 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006423 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003915 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005109 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003747 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012117 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003827 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003874 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003747 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003724 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006423 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003915 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005109 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003383 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009214 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010511 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008446 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003635 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004511 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003191 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012117 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005920 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004242 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003277 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003848 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004321 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003848 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004321 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004061 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003593 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004587 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003218 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003259 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003429 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008433 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008433 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011016 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003515 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011016 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003515 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003429 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005641 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004336 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004589 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005533 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003297 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005476 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004189 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011428 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010220 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003317 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004792 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004257 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010113 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003552 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003304 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011428 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003304 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007952 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004189 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005348 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004061 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003593 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004587 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003218 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011016 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003429 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005533 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008433 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003515 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003259 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003429 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011016 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003515 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005641 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004336 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004589 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008433 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011428 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003304 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004189 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003297 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005476 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007952 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004189 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010220 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004257 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010113 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003552 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011428 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003304 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003317 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004792 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005348 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003827 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003827 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010511 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008446 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003635 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004511 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003191 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.199364
|
||
|
||
|
||
Printed all double excitations greater than 0.003187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1131 % / 0.5565 %
|
||
|
||
||T1||/||T2|| : 12.1795
|
||
|
||
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 | | -0.688176 |
|
||
| 7 3 | 1 1 | 37 | | 0.688176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003452 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003452 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004498 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004498 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013768 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004158 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005038 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011409 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004567 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005346 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005577 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003580 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003422 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004310 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003750 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003676 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006178 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004163 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004872 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005005 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003422 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012016 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003366 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003600 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003750 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005005 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003422 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003676 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006178 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004163 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004872 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004310 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003366 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003600 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006808 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004655 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013768 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011409 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004567 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005346 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004158 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012016 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005577 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005038 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003580 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003422 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003998 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003998 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004173 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003625 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004508 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003349 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003295 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003466 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008292 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011222 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003578 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004974 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005333 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004480 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004740 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003338 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005510 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003280 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005369 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003789 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004155 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006287 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011239 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003500 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010684 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003398 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004874 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004357 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.010404 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003576 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004053 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005281 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004173 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003625 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004508 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003349 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004974 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003338 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005510 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008292 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003295 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003466 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011222 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003578 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005333 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004480 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004740 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004053 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003280 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005369 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006287 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003789 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003500 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004155 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010684 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004357 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010404 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003576 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011239 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003398 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004874 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005281 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004871 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006416 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003548 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005043 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005242 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004971 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004413 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007151 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003612 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004871 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006416 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003548 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005043 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006808 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005242 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004655 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003612 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004971 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004413 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003273
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316884 8.622842
|
||
|
||
Converged root to diff. -0.000094 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.054767959957204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1568 % / 0.4773 %
|
||
|
||
||T1||/||T2|| : 12.5190
|
||
|
||
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 | | 0.683870 |
|
||
| 7 3 | 1 1 | 37 | | 0.683870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003541 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003541 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004443 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004443 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009199 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004241 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005914 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003275 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003825 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003867 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003720 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006418 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003910 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005102 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003740 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012102 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003825 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003867 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003740 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003720 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006418 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003910 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005102 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003381 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009199 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010509 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008432 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003633 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004508 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003193 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012102 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005914 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004241 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003275 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003846 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004323 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003846 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004323 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004059 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003592 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004585 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003218 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003256 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003428 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008429 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008429 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011011 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003515 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011011 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003515 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003428 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005636 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004333 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004587 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005528 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003298 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005474 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004189 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011423 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010212 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003313 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004789 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004251 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010108 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003549 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003303 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011423 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003303 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007947 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004189 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005347 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004059 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003592 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004585 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003218 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011011 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003428 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005528 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008429 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003515 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003256 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003428 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011011 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003515 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005636 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004333 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004587 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008429 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011423 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003303 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004189 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003298 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005474 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007947 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004189 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010212 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004251 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010108 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003549 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011423 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003303 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003313 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004789 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005347 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003825 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003825 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010509 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008432 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003633 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004508 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003193 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.199365
|
||
|
||
|
||
Printed all double excitations greater than 0.003185
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.864072
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3684395858 10.0257511281
|
||
2 0.7626506106 20.7527787823
|
||
3 0.8527860902 23.2054899505
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.003211997100635
|
||
@@ 6 2 -108.609000972352320
|
||
@@ 6 3 -108.518865492684029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5375 %
|
||
|
||
Double Excitation Contribution : 7.4625 %
|
||
|
||
||T1||/||T2|| : 3.5214
|
||
|
||
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 | | 0.945575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.163661 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104521 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192393
|
||
|
||
Printed all double excitations greater than 0.054635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2024 %
|
||
|
||
Double Excitation Contribution : 6.7976 %
|
||
|
||
||T1||/||T2|| : 3.7028
|
||
|
||
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 | | 0.956858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052886 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.063141 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.054965 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.054077 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.059375 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054371 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076981 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.058440 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.066042 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.193083
|
||
|
||
Printed all double excitations greater than 0.052145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.1900 %
|
||
|
||
Double Excitation Contribution : 26.8100 %
|
||
|
||
||T1||/||T2|| : 1.6523
|
||
|
||
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 | | 0.794797 |
|
||
| 6 1 | 1 1 | 1 | | 0.244642 |
|
||
| 6 1 | 2 2 | 10 | | -0.172727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.312218 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.121187 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.105399 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.227232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.171102
|
||
|
||
Printed all double excitations greater than 0.103557
|
||
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= 0.852786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368460 10.026296
|
||
2 0.762710 20.754400
|
||
3 0.852890 23.208315
|
||
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= 0.852890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368459 10.026293
|
||
2 0.762710 20.754388
|
||
3 0.852889 23.208290
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.518762607123506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5453 %
|
||
|
||
Double Excitation Contribution : 7.4547 %
|
||
|
||
||T1||/||T2|| : 3.5234
|
||
|
||
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 | | 0.945616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.163552 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104455 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192401
|
||
|
||
Printed all double excitations greater than 0.054607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2085 %
|
||
|
||
Double Excitation Contribution : 6.7915 %
|
||
|
||
||T1||/||T2|| : 3.7046
|
||
|
||
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 | | 0.956892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052845 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.063055 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.054943 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.054054 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.059341 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054336 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076951 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.058397 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.066006 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.193089
|
||
|
||
Printed all double excitations greater than 0.052121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.3959 %
|
||
|
||
Double Excitation Contribution : 26.6041 %
|
||
|
||
||T1||/||T2|| : 1.6610
|
||
|
||
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 | | 0.796405 |
|
||
| 6 1 | 1 1 | 1 | | 0.243598 |
|
||
| 6 1 | 2 2 | 10 | | -0.173036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.310353 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.121278 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.105486 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.225727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.171343
|
||
|
||
Printed all double excitations greater than 0.103158
|
||
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= 0.762710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368614 10.030509
|
||
2 0.763155 20.766509
|
||
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= 0.763155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368614 10.030494
|
||
2 0.763153 20.766459
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.608498236101170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6051 %
|
||
|
||
Double Excitation Contribution : 7.3949 %
|
||
|
||
||T1||/||T2|| : 3.5388
|
||
|
||
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 | | 0.945935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162723 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.103852 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.059984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.192463
|
||
|
||
Printed all double excitations greater than 0.054387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2676 %
|
||
|
||
Double Excitation Contribution : 6.7324 %
|
||
|
||
||T1||/||T2|| : 3.7220
|
||
|
||
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 | | 0.957208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052376 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.062239 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.054709 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.053884 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.059095 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054075 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076719 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057862 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.065751 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.193150
|
||
|
||
Printed all double excitations greater than 0.051894
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.368614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369282 10.048662
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369281 10.048641
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.002370826857202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8205 %
|
||
|
||
Double Excitation Contribution : 7.1795 %
|
||
|
||
||T1||/||T2|| : 3.5956
|
||
|
||
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 | | 0.947071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.159753 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101715 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.058866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.192687
|
||
|
||
Printed all double excitations greater than 0.053589
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.845408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3180367061 8.6542190018
|
||
2 0.7482008872 20.3595818070
|
||
3 0.8162710107 22.2118640924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.053614876853075
|
||
@@ 6 2 -108.623450695758152
|
||
@@ 6 3 -108.555380572198601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2949 % / 1.2665 %
|
||
|
||
||T1||/||T2|| : 7.9401
|
||
|
||
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 | | 0.971853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033411 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059285 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032636 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9815 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3356 % / 1.6829 %
|
||
|
||
||T1||/||T2|| : 6.9672
|
||
|
||
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 | | 0.969030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.044338 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030687 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.032282 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034103 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.035220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.197971
|
||
|
||
|
||
Printed all double excitations greater than 0.028415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.4552 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0191 % / 44.5257 %
|
||
|
||
||T1||/||T2|| : 0.9314
|
||
|
||
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 | | 0.619676 |
|
||
| 6 1 | 1 1 | 1 | | -0.196525 |
|
||
| 6 1 | 2 2 | 10 | | -0.153725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.408332 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.281941 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.455045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.136316
|
||
|
||
|
||
Printed all double excitations greater than 0.146349
|
||
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= 0.816271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318094 8.655774
|
||
2 0.748340 20.363377
|
||
3 0.817014 22.232078
|
||
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= 0.817014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318094 8.655771
|
||
2 0.748338 20.363325
|
||
3 0.817003 22.231776
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.554648808477268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2943 % / 1.2641 %
|
||
|
||
||T1||/||T2|| : 7.9476
|
||
|
||
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 | | 0.971868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033377 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059206 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032590 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198435
|
||
|
||
|
||
Printed all double excitations greater than 0.024968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3344 % / 1.6772 %
|
||
|
||
||T1||/||T2|| : 6.9794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.969036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.044085 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030635 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.032215 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034054 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.035219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.197978
|
||
|
||
|
||
Printed all double excitations greater than 0.028366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.6099 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7663 % / 43.6239 %
|
||
|
||
||T1||/||T2|| : 0.9533
|
||
|
||
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 | | 0.628426 |
|
||
| 6 1 | 1 1 | 1 | | -0.195258 |
|
||
| 6 1 | 2 2 | 10 | | -0.157944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.403959 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.277829 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.449884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.138000
|
||
|
||
|
||
Printed all double excitations greater than 0.144762
|
||
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= 0.748338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318228 8.659428
|
||
2 0.748660 20.372071
|
||
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= 0.748660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318228 8.659427
|
||
2 0.748659 20.372051
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.622992475022031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2929 % / 1.2578 %
|
||
|
||
||T1||/||T2|| : 7.9678
|
||
|
||
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 | | 0.971913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033282 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.058985 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032453 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.198443
|
||
|
||
|
||
Printed all double excitations greater than 0.024906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0097 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3322 % / 1.6581 %
|
||
|
||
||T1||/||T2|| : 7.0175
|
||
|
||
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 | | 0.969096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.043383 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030527 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031977 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.033956 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.034671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198000
|
||
|
||
|
||
Printed all double excitations greater than 0.028215
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319021 8.681010
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319021 8.681005
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.052630517184909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2860 % / 1.2242 %
|
||
|
||
||T1||/||T2|| : 8.0757
|
||
|
||
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 | | 0.972143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032794 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057808 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031775 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198484
|
||
|
||
|
||
Printed all double excitations greater than 0.024578
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.864072
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3684395858 10.0257511281
|
||
2 0.7626506106 20.7527787823
|
||
3 0.8527860902 23.2054899505
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.003211997100635
|
||
@@ 7 2 -108.609000972352320
|
||
@@ 7 3 -108.518865492684029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5375 %
|
||
|
||
Double Excitation Contribution : 7.4625 %
|
||
|
||
||T1||/||T2|| : 3.5214
|
||
|
||
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 | | 0.945575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104521 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.163661 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192393
|
||
|
||
Printed all double excitations greater than 0.054635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2024 %
|
||
|
||
Double Excitation Contribution : 6.7976 %
|
||
|
||
||T1||/||T2|| : 3.7028
|
||
|
||
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 | | 0.956858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052886 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.054965 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.054077 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.063141 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.058440 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.066042 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054371 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.059375 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076981 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.056949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.193083
|
||
|
||
Printed all double excitations greater than 0.052145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.1900 %
|
||
|
||
Double Excitation Contribution : 26.8100 %
|
||
|
||
||T1||/||T2|| : 1.6523
|
||
|
||
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 | | 0.794797 |
|
||
| 7 1 | 1 1 | 1 | | 0.244642 |
|
||
| 7 1 | 2 2 | 10 | | -0.172727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.105399 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.312218 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.121187 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.227232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.171102
|
||
|
||
Printed all double excitations greater than 0.103557
|
||
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= 0.852786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368460 10.026296
|
||
2 0.762710 20.754400
|
||
3 0.852890 23.208315
|
||
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= 0.852890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368459 10.026293
|
||
2 0.762710 20.754388
|
||
3 0.852889 23.208290
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.518762607123506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5453 %
|
||
|
||
Double Excitation Contribution : 7.4547 %
|
||
|
||
||T1||/||T2|| : 3.5234
|
||
|
||
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 | | 0.945616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104455 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.163552 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192401
|
||
|
||
Printed all double excitations greater than 0.054607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2085 %
|
||
|
||
Double Excitation Contribution : 6.7915 %
|
||
|
||
||T1||/||T2|| : 3.7046
|
||
|
||
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 | | 0.956892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052845 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.054943 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.054054 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.063055 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.058397 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.066006 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054336 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.059341 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076951 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.056938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.193089
|
||
|
||
Printed all double excitations greater than 0.052121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.3959 %
|
||
|
||
Double Excitation Contribution : 26.6041 %
|
||
|
||
||T1||/||T2|| : 1.6610
|
||
|
||
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 | | 0.796405 |
|
||
| 7 1 | 1 1 | 1 | | 0.243598 |
|
||
| 7 1 | 2 2 | 10 | | -0.173036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.105486 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.310353 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.121278 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.225727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.171343
|
||
|
||
Printed all double excitations greater than 0.103158
|
||
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= 0.762710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368614 10.030509
|
||
2 0.763155 20.766509
|
||
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= 0.763155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368614 10.030494
|
||
2 0.763153 20.766459
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.608498236101170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6051 %
|
||
|
||
Double Excitation Contribution : 7.3949 %
|
||
|
||
||T1||/||T2|| : 3.5388
|
||
|
||
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 | | 0.945935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.103852 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162723 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.059984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.192463
|
||
|
||
Printed all double excitations greater than 0.054387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2676 %
|
||
|
||
Double Excitation Contribution : 6.7324 %
|
||
|
||
||T1||/||T2|| : 3.7220
|
||
|
||
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 | | 0.957208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052376 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.054709 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.053884 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.062239 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057862 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.065751 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054075 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.059095 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076719 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.056432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.193150
|
||
|
||
Printed all double excitations greater than 0.051894
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.368614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369282 10.048662
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369281 10.048641
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.002370826857202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8205 %
|
||
|
||
Double Excitation Contribution : 7.1795 %
|
||
|
||
||T1||/||T2|| : 3.5956
|
||
|
||
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 | | 0.947071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101715 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.159753 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.058866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.192687
|
||
|
||
Printed all double excitations greater than 0.053589
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.845408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3180367061 8.6542190018
|
||
2 0.7482008872 20.3595818070
|
||
3 0.8162710107 22.2118640924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.053614876853075
|
||
@@ 7 2 -108.623450695758152
|
||
@@ 7 3 -108.555380572198601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2949 % / 1.2665 %
|
||
|
||
||T1||/||T2|| : 7.9401
|
||
|
||
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 | | 0.971853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032636 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059285 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033411 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9815 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3356 % / 1.6829 %
|
||
|
||
||T1||/||T2|| : 6.9672
|
||
|
||
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 | | 0.969030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.044338 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.032282 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034103 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030687 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.035220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.197971
|
||
|
||
|
||
Printed all double excitations greater than 0.028415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.4552 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0191 % / 44.5257 %
|
||
|
||
||T1||/||T2|| : 0.9314
|
||
|
||
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 | | 0.619676 |
|
||
| 7 1 | 1 1 | 1 | | -0.196525 |
|
||
| 7 1 | 2 2 | 10 | | -0.153725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.281941 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.408332 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.455045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.136316
|
||
|
||
|
||
Printed all double excitations greater than 0.146349
|
||
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= 0.816271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318094 8.655774
|
||
2 0.748340 20.363377
|
||
3 0.817014 22.232078
|
||
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= 0.817014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318094 8.655771
|
||
2 0.748338 20.363325
|
||
3 0.817003 22.231776
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.554648808477268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2943 % / 1.2641 %
|
||
|
||
||T1||/||T2|| : 7.9476
|
||
|
||
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 | | 0.971868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032590 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059206 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033377 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198435
|
||
|
||
|
||
Printed all double excitations greater than 0.024968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3344 % / 1.6772 %
|
||
|
||
||T1||/||T2|| : 6.9794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.969036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.044085 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.032215 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034054 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030635 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.035219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.197978
|
||
|
||
|
||
Printed all double excitations greater than 0.028366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.6099 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7663 % / 43.6239 %
|
||
|
||
||T1||/||T2|| : 0.9533
|
||
|
||
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 | | 0.628426 |
|
||
| 7 1 | 1 1 | 1 | | -0.195258 |
|
||
| 7 1 | 2 2 | 10 | | -0.157944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.277829 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.403959 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.449884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.138000
|
||
|
||
|
||
Printed all double excitations greater than 0.144762
|
||
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= 0.748338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318228 8.659428
|
||
2 0.748660 20.372071
|
||
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= 0.748660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318228 8.659427
|
||
2 0.748659 20.372051
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.622992475022031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2929 % / 1.2578 %
|
||
|
||
||T1||/||T2|| : 7.9678
|
||
|
||
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 | | 0.971913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032453 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.058985 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033282 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.198443
|
||
|
||
|
||
Printed all double excitations greater than 0.024906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0097 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3322 % / 1.6581 %
|
||
|
||
||T1||/||T2|| : 7.0175
|
||
|
||
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 | | 0.969096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.043383 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031977 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.033956 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030527 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.034671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198000
|
||
|
||
|
||
Printed all double excitations greater than 0.028215
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319021 8.681010
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319021 8.681005
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.052630517184909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2860 % / 1.2242 %
|
||
|
||
||T1||/||T2|| : 8.0757
|
||
|
||
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 | | 0.972143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031775 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057808 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032794 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198484
|
||
|
||
|
||
Printed all double excitations greater than 0.024578
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.979336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3956565697 10.7663629337
|
||
2 0.4096155395 11.1462058229
|
||
3 0.9658513236 26.2821514557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.975995013210621
|
||
@@ 8 2 -108.962036043456209
|
||
@@ 8 3 -108.405800259343380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4130 %
|
||
|
||
Double Excitation Contribution : 2.5870 %
|
||
|
||
||T1||/||T2|| : 6.1364
|
||
|
||
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 | | 0.685490 |
|
||
| 7 2 | 1 1 | 7 | | -0.685490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012561 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.010255 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.016977 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.014680 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009690 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008677 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.009972 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022534 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.006973 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009690 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008677 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014346 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013425 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006870 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010678 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008753 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010678 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008753 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013425 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006870 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007643 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012561 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.010255 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.009972 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022534 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.006973 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009690 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.016977 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.014680 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009690 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014346 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007643 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008238 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007450 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006656 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008812 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006668 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.022057 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016835 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006923 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.022057 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006923 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010378 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009238 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009690 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.016835 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006971 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006971 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.023094 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006560 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012516 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012516 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008435 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023094 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006560 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008435 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011254 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008238 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007450 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006656 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008812 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006668 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016835 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.016835 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.022057 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006923 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.022057 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006923 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010378 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009238 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009690 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012516 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006971 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008435 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006971 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012516 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023094 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006560 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.023094 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006560 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008435 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011254 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012561 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.011087 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018698 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009690 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014997 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011671 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010843 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009690 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006662 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017743 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010255 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.007007 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.007140 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010375 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014346 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012449 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009847 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006456 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011245 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006910 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006781 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012561 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010843 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009690 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011671 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010255 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.011087 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018698 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009690 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.007140 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.007007 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010375 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014346 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012449 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009847 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006456 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011245 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006910 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006781 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017743 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014997 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.197396
|
||
|
||
Printed all double excitations greater than 0.006434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9049 %
|
||
|
||
Double Excitation Contribution : 4.0951 %
|
||
|
||
||T1||/||T2|| : 4.8393
|
||
|
||
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 | | 0.682397 |
|
||
| 7 2 | 1 1 | 7 | | 0.682397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.074897 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.043586 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.074897 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.043586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.195862
|
||
|
||
Printed all double excitations greater than 0.040473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2951 %
|
||
|
||
Double Excitation Contribution : 14.7049 %
|
||
|
||
||T1||/||T2|| : 2.4084
|
||
|
||
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 | | 0.642888 |
|
||
| 7 2 | 2 1 | 8 | | 0.642796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.095294 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.095285 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.094152 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.094141 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.088700 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.088546 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.105242 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.105252 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.088562 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.088711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.184711
|
||
|
||
Printed all double excitations greater than 0.076694
|
||
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= 0.965851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.395733 10.768438
|
||
2 0.409713 11.148851
|
||
3 0.965947 26.284748
|
||
|
||
Converged root to diff. -0.000095 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.405704822018137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4130 %
|
||
|
||
Double Excitation Contribution : 2.5870 %
|
||
|
||
||T1||/||T2|| : 6.1364
|
||
|
||
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 | | 0.685490 |
|
||
| 7 2 | 1 1 | 7 | | -0.685490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012561 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.010255 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.016977 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.014680 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009690 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008677 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.009972 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022534 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.006973 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009690 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008677 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014346 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013425 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006870 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010678 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008753 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010678 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008753 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013425 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006870 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007643 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012561 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.010255 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.009972 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022534 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.006973 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009690 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.016977 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.014680 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009690 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014346 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007643 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008238 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007450 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006656 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008812 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006668 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.022057 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016835 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006923 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.022057 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006923 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010378 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009238 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009690 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.016835 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006971 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006971 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.023094 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006560 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012516 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012516 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008435 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023094 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006560 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008435 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011254 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008238 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007450 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006656 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008812 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006668 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016835 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.016835 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.022057 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006923 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.022057 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006923 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010378 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009238 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009690 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012516 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006971 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008435 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006971 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012516 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023094 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006560 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.023094 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006560 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008435 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011254 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012561 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.011087 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018698 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009690 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014997 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011671 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010843 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009690 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006662 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017743 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010255 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.007007 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.007140 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010375 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014346 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012449 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009847 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006456 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011245 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006910 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006781 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012561 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010843 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009690 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011671 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010255 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.011087 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018698 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009690 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.007140 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.007007 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010375 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014346 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012449 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009847 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006456 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011245 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006910 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006781 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017743 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014997 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.197396
|
||
|
||
Printed all double excitations greater than 0.006434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9085 %
|
||
|
||
Double Excitation Contribution : 4.0915 %
|
||
|
||
||T1||/||T2|| : 4.8416
|
||
|
||
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 | | 0.682407 |
|
||
| 7 2 | 1 1 | 7 | | 0.682407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.074802 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.043563 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.074802 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.043563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.195866
|
||
|
||
Printed all double excitations greater than 0.040455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3325 %
|
||
|
||
Double Excitation Contribution : 14.6675 %
|
||
|
||
||T1||/||T2|| : 2.4120
|
||
|
||
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 | | 0.643018 |
|
||
| 7 2 | 2 1 | 8 | | 0.642933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.095234 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.095225 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.093874 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.093864 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.088620 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.088330 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.105143 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.105154 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.088341 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.088631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.184751
|
||
|
||
Printed all double excitations greater than 0.076596
|
||
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= 0.409713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398426 10.841729
|
||
2 0.412885 11.235175
|
||
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= 0.412885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398414 10.841410
|
||
2 0.412871 11.234797
|
||
|
||
Converged root to diff. 0.000014 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.958780359923708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4309 %
|
||
|
||
Double Excitation Contribution : 2.5691 %
|
||
|
||
||T1||/||T2|| : 6.1583
|
||
|
||
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 | | 0.685426 |
|
||
| 7 2 | 1 1 | 7 | | -0.685426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012496 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.010163 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.017061 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.014874 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009680 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008675 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.010047 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022625 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007053 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009680 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008675 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014270 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013390 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006931 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010642 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008781 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010642 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008781 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013390 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006931 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007680 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012496 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.010163 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.010047 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022625 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007053 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009680 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.017061 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.014874 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009680 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014270 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007680 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008213 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007431 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006653 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008782 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006673 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.021947 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016701 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006915 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021947 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006915 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010258 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009134 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009643 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.016701 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006929 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006929 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.022984 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006543 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012491 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012491 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008424 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.022984 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006543 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008424 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011213 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008213 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007431 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006653 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008782 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006673 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016701 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.016701 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021947 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006915 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.021947 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006915 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010258 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009134 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009643 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012491 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006929 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008424 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006929 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012491 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.022984 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006543 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.022984 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006543 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008424 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011213 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012496 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.010562 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018862 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009680 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014801 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011316 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.011111 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009680 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006640 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017548 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010163 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.006971 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.006903 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010184 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014270 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012253 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009705 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006440 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011127 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006863 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006773 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012496 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.011111 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009680 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011316 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010163 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.010562 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018862 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009680 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.006903 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.006971 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010184 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014270 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012253 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009705 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006440 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011127 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006863 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006773 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017548 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014801 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.197414
|
||
|
||
Printed all double excitations greater than 0.006411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0347 %
|
||
|
||
Double Excitation Contribution : 3.9653 %
|
||
|
||
||T1||/||T2|| : 4.9213
|
||
|
||
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 | | 0.682738 |
|
||
| 7 2 | 1 1 | 7 | | 0.682738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071379 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.042964 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071379 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.042964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195995
|
||
|
||
Printed all double excitations greater than 0.039826
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.398414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398468 10.842861
|
||
|
||
Converged root to diff. -0.000053 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.973183744224869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4309 %
|
||
|
||
Double Excitation Contribution : 2.5691 %
|
||
|
||
||T1||/||T2|| : 6.1583
|
||
|
||
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 | | 0.685426 |
|
||
| 7 2 | 1 1 | 7 | | -0.685426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012496 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.010163 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.017061 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.014874 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009680 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008675 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.010047 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022625 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007053 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009680 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008675 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014270 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013390 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006931 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010642 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008781 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010642 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008781 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013390 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006931 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007680 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012496 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.010163 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.010047 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022625 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007053 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009680 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.017061 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.014874 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009680 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014270 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007680 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008213 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007431 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006653 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008782 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006673 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.021947 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016701 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006915 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021947 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006915 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010258 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009134 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009643 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.016701 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006929 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006929 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.022984 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006543 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012491 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012491 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008424 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.022984 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006543 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008424 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011213 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008213 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007431 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006653 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008782 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006673 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016701 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.016701 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021947 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006915 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.021947 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006915 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010258 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009134 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009643 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012491 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006929 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008424 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006929 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012491 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.022984 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006543 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.022984 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006543 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008424 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011213 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012496 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.010562 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018862 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009680 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014801 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011316 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.011111 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009680 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006640 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017548 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010163 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.006971 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.006903 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010184 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014270 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012253 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009705 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006440 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011127 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006863 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006773 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012496 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.011111 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009680 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011316 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010163 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.010562 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018862 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009680 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.006903 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.006971 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010184 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014270 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012253 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009705 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006440 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011127 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006863 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006773 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017548 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014801 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.197414
|
||
|
||
Printed all double excitations greater than 0.006411
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.896637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3588241379 9.7641014789
|
||
2 0.3882481066 10.5647683987
|
||
3 0.7950593400 21.6346651693
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.012827445075288
|
||
@@ 8 2 -108.983403476280444
|
||
@@ 8 3 -108.576592242970023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 0.5627 %
|
||
|
||
||T1||/||T2|| : 12.1054
|
||
|
||
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 | | 0.688280 |
|
||
| 7 2 | 1 1 | 7 | | 0.688280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003442 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003442 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003767 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005044 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006789 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004504 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009136 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009013 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004504 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003398 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006548 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004052 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006548 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004052 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003398 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003985 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003767 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007017 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009136 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004726 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009013 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003298 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005044 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006789 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003985 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004183 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003637 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004521 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003348 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011291 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003475 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003371 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005587 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003584 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003329 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004997 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005390 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004525 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004755 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008367 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003523 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010853 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003437 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004924 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005370 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011311 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006306 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004064 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004442 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004454 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010509 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003609 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003803 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004163 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005301 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004183 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003637 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004521 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003348 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003329 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008367 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004997 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011291 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003584 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005390 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004525 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003475 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004755 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003371 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005587 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005370 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006306 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003523 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003803 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010853 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004454 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010509 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003609 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004064 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004442 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011311 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004163 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003437 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004924 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005301 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004897 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006455 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008413 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006465 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004475 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005132 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005090 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004974 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008627 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003575 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005093 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003434 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005105 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007194 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003743 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006260 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004220 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004938 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005638 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003597 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003425 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004897 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006455 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007017 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004726 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005090 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003298 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004974 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005132 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003575 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005093 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008413 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006465 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003434 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005105 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007194 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003743 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006260 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004220 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004938 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005638 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003597 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003425 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008627 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.003293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1429 % / 1.0598 %
|
||
|
||
||T1||/||T2|| : 9.0632
|
||
|
||
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 | | -0.689963 |
|
||
| 7 2 | 1 1 | 7 | | 0.689963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.038265 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.022127 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038265 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.022127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6988 % / 96.7723 %
|
||
|
||
||T1||/||T2|| : 0.1611
|
||
|
||
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 | | -0.099211 |
|
||
| 8 1 | 1 2 | 4 | | 0.118666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.671232 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.671232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.031805
|
||
|
||
|
||
Printed all double excitations greater than 0.197455
|
||
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= 0.795059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359254 9.775791
|
||
2 0.388874 10.581800
|
||
3 0.797936 21.712948
|
||
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= 0.797936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359243 9.775513
|
||
2 0.388861 10.581438
|
||
3 0.797860 21.710887
|
||
|
||
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.573791136665463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1147 % / 0.5614 %
|
||
|
||
||T1||/||T2|| : 12.1210
|
||
|
||
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 | | 0.688257 |
|
||
| 7 2 | 1 1 | 7 | | 0.688257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003444 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003444 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003763 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005047 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006803 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004503 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009123 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009018 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004503 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003397 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006538 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004054 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006538 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004054 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003397 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003989 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003763 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006970 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009123 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004710 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009018 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005047 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006803 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003989 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004181 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003635 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004518 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003348 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011276 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003474 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003369 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005572 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003583 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003322 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004993 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005377 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004515 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004752 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008349 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003519 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010815 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003430 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004913 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005371 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011295 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006303 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004062 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004436 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004431 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010485 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003602 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003800 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004161 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005297 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004181 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003635 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004518 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003348 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003322 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008349 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004993 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011276 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003583 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005377 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004515 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003474 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004752 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003369 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005572 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005371 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006303 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003519 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003800 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010815 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004431 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010485 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003602 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004062 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004436 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011295 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004161 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003430 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004913 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005297 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004892 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006447 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008360 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006478 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004462 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005107 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005106 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004973 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008605 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003568 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005081 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003432 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005090 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007185 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003731 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006244 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004209 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004923 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005624 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003593 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003424 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004892 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006447 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006970 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004710 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005106 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004973 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005107 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003568 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005081 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008360 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006478 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003432 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005090 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007185 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003731 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006244 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004209 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004923 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005624 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003593 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003424 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008605 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.003289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1425 % / 1.0514 %
|
||
|
||
||T1||/||T2|| : 9.0971
|
||
|
||
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 | | -0.689968 |
|
||
| 7 2 | 1 1 | 7 | | 0.689968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.037873 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.022048 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.037873 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.022048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198802
|
||
|
||
|
||
Printed all double excitations greater than 0.021853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6947 % / 96.7403 %
|
||
|
||
||T1||/||T2|| : 0.1623
|
||
|
||
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 | | -0.100250 |
|
||
| 8 1 | 1 2 | 4 | | 0.119282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.671064 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.671064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.032031
|
||
|
||
|
||
Printed all double excitations greater than 0.197418
|
||
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= 0.388861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360682 9.814655
|
||
2 0.390938 10.637973
|
||
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= 0.390938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360676 9.814506
|
||
2 0.390931 10.637783
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.980720249230515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1132 % / 0.5567 %
|
||
|
||
||T1||/||T2|| : 12.1762
|
||
|
||
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 | | 0.688178 |
|
||
| 7 2 | 1 1 | 7 | | 0.688178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003452 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003452 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003750 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005063 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006840 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004498 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009082 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009023 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004498 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003391 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003296 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006505 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004056 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006505 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004056 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003391 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003296 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003996 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003750 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006820 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009082 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004659 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009023 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005063 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006840 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003996 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004172 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003625 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004509 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003349 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011225 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003468 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003340 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005512 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003578 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003297 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004975 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005336 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004482 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004742 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008294 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003279 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003502 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010691 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003400 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004875 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005369 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011242 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006289 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004054 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004414 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004363 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010409 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003578 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003789 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004155 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005282 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004172 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003625 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004509 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003349 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003297 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008294 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004975 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011225 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003578 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005336 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004482 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003468 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004742 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003340 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005512 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003279 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005369 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006289 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003502 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003789 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010691 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004363 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010409 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003578 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004054 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004414 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011242 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004155 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003400 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004875 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005282 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004873 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006419 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008189 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006513 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004413 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005010 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005148 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004971 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008527 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003549 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005045 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003422 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005041 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007153 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003678 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006181 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004167 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004876 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005580 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003580 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003421 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004873 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006419 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006820 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004659 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005148 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004971 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005010 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003549 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005045 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008189 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006513 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003422 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005041 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007153 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003678 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006181 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004167 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004876 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005580 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003580 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003421 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008527 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1406 % / 1.0241 %
|
||
|
||
||T1||/||T2|| : 9.2119
|
||
|
||
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 | | -0.689986 |
|
||
| 7 2 | 1 1 | 7 | | 0.689986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.036592 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.021834 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.036592 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.021834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021584
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.360676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360755 9.816650
|
||
|
||
Converged root to diff. -0.000079 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.010896332453413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1132 % / 0.5567 %
|
||
|
||
||T1||/||T2|| : 12.1762
|
||
|
||
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 | | 0.688178 |
|
||
| 7 2 | 1 1 | 7 | | 0.688178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003452 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003452 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003750 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005063 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006840 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004498 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009082 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009023 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004498 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003391 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003296 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006505 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004056 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006505 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004056 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003391 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003296 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003996 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003750 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006820 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009082 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004659 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009023 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005063 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006840 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003996 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004172 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003625 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004509 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003349 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011225 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003468 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003340 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005512 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003578 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003297 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004975 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005336 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004482 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004742 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008294 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003279 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003502 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010691 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003400 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004875 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005369 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011242 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006289 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004054 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004414 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004363 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010409 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003578 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003789 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004155 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005282 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004172 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003625 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004509 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003349 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003297 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008294 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004975 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011225 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003578 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005336 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004482 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003468 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004742 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003340 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005512 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003279 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005369 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006289 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003502 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003789 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010691 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004363 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010409 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003578 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004054 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004414 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011242 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004155 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003400 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004875 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005282 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004873 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006419 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008189 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006513 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004413 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005010 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005148 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004971 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008527 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003549 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005045 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003422 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005041 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007153 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003678 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006181 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004167 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004876 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005580 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003580 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003421 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004873 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006419 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006820 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004659 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005148 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004971 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005010 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003549 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005045 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008189 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006513 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003422 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005041 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007153 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003678 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006181 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004167 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004876 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005580 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003580 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003421 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008527 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003274
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9869810955
|
||
Total MP2 energy: -109.3526164316
|
||
Total CC2 energy: -109.3581953024
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6779467 | 18.44787 | 148792.091 | 94.82 |
|
||
| ^1Ag | 2 | 0.7883464 | 21.45200 | 173022.024 | 96.57 |
|
||
| ^1Ag | 3 | 0.8140438 | 22.15126 | 178661.957 | 92.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6300844 | 17.14547 | 138287.550 | 98.54 |
|
||
| ^3Ag | 2 | 0.7452570 | 20.27947 | 163564.998 | 98.98 |
|
||
| ^3Ag | 3 | 0.7892130 | 21.47558 | 173212.239 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5315020 | 14.46291 | 116651.209 | 93.35 |
|
||
| ^1B3u | 2 | 0.7317733 | 19.91256 | 160605.675 | 97.03 |
|
||
| ^1B3u | 3 | 0.7561280 | 20.57529 | 165950.917 | 95.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4338571 | 11.80585 | 95220.623 | 98.59 |
|
||
| ^3B3u | 2 | 0.7029972 | 19.12953 | 154290.049 | 99.06 |
|
||
| ^3B3u | 3 | 0.7511078 | 20.43868 | 164849.104 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5315020 | 14.46291 | 116651.209 | 93.35 |
|
||
| ^1B2u | 2 | 0.7317733 | 19.91256 | 160605.675 | 97.03 |
|
||
| ^1B2u | 3 | 0.7561280 | 20.57529 | 165950.917 | 95.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4338571 | 11.80585 | 95220.623 | 98.59 |
|
||
| ^3B2u | 2 | 0.7029972 | 19.12953 | 154290.049 | 99.06 |
|
||
| ^3B2u | 3 | 0.7511078 | 20.43868 | 164849.104 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8215588 | 22.35575 | 180311.315 | 96.89 |
|
||
| ^1B1g | 2 | 0.8260207 | 22.47717 | 181290.586 | 97.12 |
|
||
| ^1B1g | 3 | 1.2074729 | 32.85701 | 265009.670 | 94.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8084494 | 21.99903 | 177434.139 | 99.19 |
|
||
| ^3B1g | 2 | 0.8267757 | 22.49771 | 181456.292 | 99.08 |
|
||
| ^3B1g | 3 | 1.1990428 | 32.62762 | 263159.481 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4313721 | 11.73823 | 94675.227 | 97.84 |
|
||
| ^1B1u | 2 | 0.6128110 | 16.67543 | 134496.459 | 97.26 |
|
||
| ^1B1u | 3 | 0.6951418 | 18.91577 | 152565.979 | 94.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3327143 | 9.05362 | 73022.338 | 99.52 |
|
||
| ^3B1u | 2 | 0.3741769 | 10.18187 | 82122.338 | 99.50 |
|
||
| ^3B1u | 3 | 0.6635943 | 18.05732 | 145642.122 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3728346 | 10.14534 | 81827.727 | 95.50 |
|
||
| ^1B2g | 2 | 0.7840013 | 21.33376 | 172068.386 | 96.51 |
|
||
| ^1B2g | 3 | 0.8652671 | 23.54512 | 189904.172 | 94.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3236875 | 8.80799 | 71041.196 | 98.88 |
|
||
| ^3B2g | 2 | 0.7674979 | 20.88468 | 168446.327 | 98.95 |
|
||
| ^3B2g | 3 | 0.8544151 | 23.24982 | 187522.432 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3728346 | 10.14534 | 81827.727 | 95.50 |
|
||
| ^1B3g | 2 | 0.7840013 | 21.33376 | 172068.386 | 96.51 |
|
||
| ^1B3g | 3 | 0.8652671 | 23.54512 | 189904.172 | 94.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3236875 | 8.80799 | 71041.196 | 98.88 |
|
||
| ^3B3g | 2 | 0.7674979 | 20.88468 | 168446.327 | 98.95 |
|
||
| ^3B3g | 3 | 0.8544151 | 23.24982 | 187522.432 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4119070 | 11.20856 | 90403.138 | 98.19 |
|
||
| ^1Au | 2 | 0.4313718 | 11.73822 | 94675.173 | 97.84 |
|
||
| ^1Au | 3 | 0.9997754 | 27.20527 | 219425.334 | 95.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3741774 | 10.18189 | 82122.447 | 99.50 |
|
||
| ^3Au | 2 | 0.4107876 | 11.17810 | 90157.465 | 99.33 |
|
||
| ^3Au | 3 | 0.9879272 | 26.88287 | 216824.962 | 98.81 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6802486465
|
||
2 ^1Ag -108.5698489464
|
||
3 ^1Ag -108.5441515240
|
||
1 ^3Ag -108.7281108576
|
||
2 ^3Ag -108.6129383276
|
||
3 ^3Ag -108.5689822629
|
||
1 ^1B3u -108.8266932838
|
||
2 ^1B3u -108.6264219967
|
||
3 ^1B3u -108.6020672822
|
||
1 ^3B3u -108.9243382169
|
||
2 ^3B3u -108.6551981084
|
||
3 ^3B3u -108.6070875098
|
||
1 ^1B2u -108.8266932838
|
||
2 ^1B2u -108.6264219967
|
||
3 ^1B2u -108.6020672822
|
||
1 ^3B2u -108.9243382169
|
||
2 ^3B2u -108.6551981084
|
||
3 ^3B2u -108.6070875098
|
||
1 ^1B1g -108.5366364936
|
||
2 ^1B1g -108.5321746048
|
||
3 ^1B1g -108.1507223887
|
||
1 ^3B1g -108.5497458744
|
||
2 ^3B1g -108.5314195947
|
||
3 ^3B1g -108.1591524715
|
||
1 ^1B1u -108.9268232242
|
||
2 ^1B1u -108.7453843391
|
||
3 ^1B1u -108.6630535487
|
||
1 ^3B1u -109.0254810463
|
||
2 ^3B1u -108.9840183960
|
||
3 ^3B1u -108.6946009620
|
||
1 ^1B2g -108.9853607411
|
||
2 ^1B2g -108.5741940440
|
||
3 ^1B2g -108.4929282200
|
||
1 ^3B2g -109.0345077959
|
||
2 ^3B2g -108.5906973585
|
||
3 ^3B2g -108.5037802264
|
||
1 ^1B3g -108.9853607411
|
||
2 ^1B3g -108.5741940440
|
||
3 ^1B3g -108.4929282200
|
||
1 ^3B3g -109.0345077959
|
||
2 ^3B3g -108.5906973585
|
||
3 ^3B3g -108.5037802264
|
||
1 ^1Au -108.9462882933
|
||
2 ^1Au -108.9268234718
|
||
3 ^1Au -108.3584199086
|
||
1 ^3Au -108.9840178993
|
||
2 ^3Au -108.9474076629
|
||
3 ^3Au -108.3702680767
|
||
|
||
|
||
Total SCF energy: -108.9869810955
|
||
Total RSTAR energy: -109.3581953024
|
||
Total CCSD energy: -109.3535791106
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6816063 | 18.54745 | 149595.294 | 93.71 |
|
||
| ^1Ag | 2 | 0.7773350 | 21.15236 | 170605.321 | 89.37 |
|
||
| ^1Ag | 3 | 0.8267886 | 22.49806 | 181459.121 | 78.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6325084 | 17.21143 | 138819.542 | 98.53 |
|
||
| ^3Ag | 2 | 0.7424467 | 20.20300 | 162948.222 | 98.63 |
|
||
| ^3Ag | 3 | 0.7786542 | 21.18826 | 170894.848 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5187614 | 14.11622 | 113854.973 | 87.62 |
|
||
| ^1B3u | 2 | 0.7217074 | 19.63866 | 158396.473 | 95.87 |
|
||
| ^1B3u | 3 | 0.7564374 | 20.58371 | 166018.828 | 93.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4287908 | 11.66799 | 94108.698 | 98.17 |
|
||
| ^3B3u | 2 | 0.6951308 | 18.91547 | 152563.572 | 98.93 |
|
||
| ^3B3u | 3 | 0.7441067 | 20.24817 | 163312.549 | 96.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5187614 | 14.11622 | 113854.973 | 87.62 |
|
||
| ^1B2u | 2 | 0.7217074 | 19.63866 | 158396.473 | 95.87 |
|
||
| ^1B2u | 3 | 0.7564374 | 20.58371 | 166018.828 | 93.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4287908 | 11.66799 | 94108.698 | 98.17 |
|
||
| ^3B2u | 2 | 0.6951308 | 18.91547 | 152563.572 | 98.93 |
|
||
| ^3B2u | 3 | 0.7441067 | 20.24817 | 163312.549 | 96.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8019425 | 21.82197 | 176006.042 | 92.21 |
|
||
| ^1B1g | 2 | 0.8089141 | 22.01167 | 177536.122 | 94.13 |
|
||
| ^1B1g | 3 | 0.8522481 | 23.19085 | 187046.825 | 1.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7919809 | 21.55090 | 173819.709 | 97.49 |
|
||
| ^3B1g | 2 | 0.8072647 | 21.96679 | 177174.127 | 97.56 |
|
||
| ^3B1g | 3 | 0.8317903 | 22.63416 | 182556.861 | 14.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4178487 | 11.37024 | 91707.192 | 96.50 |
|
||
| ^1B1u | 2 | 0.6115847 | 16.64207 | 134227.322 | 96.25 |
|
||
| ^1B1u | 3 | 0.7028265 | 19.12488 | 154252.582 | 94.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3164049 | 8.60981 | 69442.837 | 99.43 |
|
||
| ^3B1u | 2 | 0.3620830 | 9.85278 | 79468.030 | 99.38 |
|
||
| ^3B1u | 3 | 0.6652929 | 18.10354 | 146014.916 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3712459 | 10.10211 | 81479.052 | 94.23 |
|
||
| ^1B2g | 2 | 0.7734041 | 21.04540 | 169742.571 | 94.88 |
|
||
| ^1B2g | 3 | 0.8640717 | 23.51259 | 189641.817 | 90.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3206400 | 8.72506 | 70372.348 | 98.75 |
|
||
| ^3B2g | 2 | 0.7578810 | 20.62299 | 166335.658 | 98.59 |
|
||
| ^3B2g | 3 | 0.8454081 | 23.00473 | 185545.633 | 96.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3712459 | 10.10211 | 81479.052 | 94.23 |
|
||
| ^1B3g | 2 | 0.7734041 | 21.04540 | 169742.571 | 94.88 |
|
||
| ^1B3g | 3 | 0.8640717 | 23.51259 | 189641.817 | 90.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3206400 | 8.72506 | 70372.348 | 98.75 |
|
||
| ^3B3g | 2 | 0.7578810 | 20.62299 | 166335.658 | 98.59 |
|
||
| ^3B3g | 3 | 0.8454081 | 23.00473 | 185545.633 | 96.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4020362 | 10.93996 | 88236.743 | 97.56 |
|
||
| ^1Au | 2 | 0.4178488 | 11.37024 | 91707.212 | 96.50 |
|
||
| ^1Au | 3 | 0.9793359 | 26.64909 | 214939.382 | 90.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3620833 | 9.85279 | 79468.102 | 99.38 |
|
||
| ^3Au | 2 | 0.3958470 | 10.77155 | 86878.383 | 99.00 |
|
||
| ^3Au | 3 | 0.8966372 | 24.39874 | 196789.121 | 4.30 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6719727917
|
||
2 ^1Ag -108.5762440651
|
||
3 ^1Ag -108.5267905111
|
||
1 ^3Ag -108.7210707331
|
||
2 ^3Ag -108.6111323755
|
||
3 ^3Ag -108.5749248833
|
||
1 ^1B3u -108.8348176789
|
||
2 ^1B3u -108.6318716691
|
||
3 ^1B3u -108.5971416660
|
||
1 ^3B3u -108.9247883277
|
||
2 ^3B3u -108.6584483231
|
||
3 ^3B3u -108.6094723796
|
||
1 ^1B2u -108.8348176789
|
||
2 ^1B2u -108.6318716691
|
||
3 ^1B2u -108.5971416660
|
||
1 ^3B2u -108.9247883277
|
||
2 ^3B2u -108.6584483231
|
||
3 ^3B2u -108.6094723796
|
||
1 ^1B1g -108.5516365686
|
||
2 ^1B1g -108.5446650113
|
||
3 ^1B1g -108.5013310584
|
||
1 ^3B1g -108.5615982363
|
||
2 ^3B1g -108.5463143823
|
||
3 ^3B1g -108.5217888432
|
||
1 ^1B1u -108.9357303927
|
||
2 ^1B1u -108.7419944278
|
||
3 ^1B1u -108.6507526268
|
||
1 ^3B1u -109.0371742594
|
||
2 ^3B1u -108.9914961193
|
||
3 ^3B1u -108.6882861953
|
||
1 ^1B2g -108.9823332282
|
||
2 ^1B2g -108.5801750442
|
||
3 ^1B2g -108.4895074061
|
||
1 ^3B2g -109.0329390986
|
||
2 ^3B2g -108.5956980795
|
||
3 ^3B2g -108.5081709928
|
||
1 ^1B3g -108.9823332282
|
||
2 ^1B3g -108.5801750442
|
||
3 ^1B3g -108.4895074061
|
||
1 ^3B3g -109.0329390986
|
||
2 ^3B3g -108.5956980795
|
||
3 ^3B3g -108.5081709928
|
||
1 ^1Au -108.9515429241
|
||
2 ^1Au -108.9357303025
|
||
3 ^1Au -108.3742432198
|
||
1 ^3Au -108.9914957914
|
||
2 ^3Au -108.9577320658
|
||
3 ^3Au -108.4569418926
|
||
|
||
|
||
Total SCF energy: -108.9869810955
|
||
Total RSTAR energy: -109.3535791106
|
||
Total CC3 energy: -109.3716515829
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6765732 | 18.41049 | 148490.650 | 91.02 |
|
||
| ^1Ag | 2 | 0.7357924 | 20.02193 | 161487.755 | 17.12 |
|
||
| ^1Ag | 3 | 0.7709496 | 20.97861 | 169203.884 | 12.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6286575 | 17.10664 | 137974.370 | 98.14 |
|
||
| ^3Ag | 2 | 0.7386548 | 20.09982 | 162115.978 | 98.23 |
|
||
| ^3Ag | 3 | 0.7714628 | 20.99257 | 169316.514 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5114276 | 13.91665 | 112245.388 | 81.44 |
|
||
| ^1B3u | 2 | 0.7122478 | 19.38125 | 156320.317 | 94.78 |
|
||
| ^1B3u | 3 | 0.7483509 | 20.36366 | 164244.038 | 83.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4274544 | 11.63163 | 93815.391 | 97.50 |
|
||
| ^3B3u | 2 | 0.6875283 | 18.70860 | 150895.014 | 98.56 |
|
||
| ^3B3u | 3 | 0.7021088 | 19.10535 | 154095.065 | 31.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5114276 | 13.91665 | 112245.388 | 81.44 |
|
||
| ^1B2u | 2 | 0.7122478 | 19.38125 | 156320.317 | 94.78 |
|
||
| ^1B2u | 3 | 0.7483509 | 20.36366 | 164244.038 | 83.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4274544 | 11.63163 | 93815.391 | 97.50 |
|
||
| ^3B2u | 2 | 0.6875283 | 18.70860 | 150895.014 | 98.56 |
|
||
| ^3B2u | 3 | 0.7021088 | 19.10535 | 154095.065 | 31.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7447034 | 20.26441 | 163443.497 | 0.71 |
|
||
| ^1B1g | 2 | 0.7914008 | 21.53511 | 173692.398 | 86.71 |
|
||
| ^1B1g | 3 | 0.7984051 | 21.72571 | 175229.658 | 89.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7177668 | 19.53143 | 157531.600 | 0.03 |
|
||
| ^3B1g | 2 | 0.7417421 | 20.18383 | 162793.583 | 10.79 |
|
||
| ^3B1g | 3 | 0.7856457 | 21.37851 | 172429.291 | 70.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4128705 | 11.23478 | 90614.606 | 96.03 |
|
||
| ^1B1u | 2 | 0.5903535 | 16.06434 | 129567.609 | 95.75 |
|
||
| ^1B1u | 3 | 0.6976497 | 18.98402 | 153116.418 | 92.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3168836 | 8.62284 | 69547.916 | 99.37 |
|
||
| ^3B1u | 2 | 0.3607647 | 9.81691 | 79178.709 | 99.33 |
|
||
| ^3B1u | 3 | 0.6603474 | 17.96897 | 144929.490 | 97.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3692808 | 10.04864 | 81047.757 | 92.82 |
|
||
| ^1B2g | 2 | 0.7631533 | 20.76646 | 167492.798 | 93.27 |
|
||
| ^1B2g | 3 | 0.8528890 | 23.20829 | 187187.492 | 73.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3190211 | 8.68100 | 70017.030 | 98.49 |
|
||
| ^3B2g | 2 | 0.7486591 | 20.37205 | 164311.680 | 98.01 |
|
||
| ^3B2g | 3 | 0.8170028 | 22.23178 | 179311.381 | 47.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3692808 | 10.04864 | 81047.757 | 92.82 |
|
||
| ^1B3g | 2 | 0.7631533 | 20.76646 | 167492.798 | 93.27 |
|
||
| ^1B3g | 3 | 0.8528890 | 23.20829 | 187187.492 | 73.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3190211 | 8.68100 | 70017.030 | 98.49 |
|
||
| ^3B3g | 2 | 0.7486591 | 20.37205 | 164311.680 | 98.01 |
|
||
| ^3B3g | 3 | 0.8170028 | 22.23178 | 179311.381 | 47.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3984678 | 10.84286 | 87453.581 | 97.43 |
|
||
| ^1Au | 2 | 0.4128712 | 11.23480 | 90614.759 | 96.03 |
|
||
| ^1Au | 3 | 0.9659468 | 26.28475 | 212000.807 | 85.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3607553 | 9.81665 | 79176.625 | 99.33 |
|
||
| ^3Au | 2 | 0.3909313 | 10.63778 | 85799.510 | 98.84 |
|
||
| ^3Au | 3 | 0.7978604 | 21.71089 | 175110.126 | 2.57 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6950783955
|
||
2 ^1Ag -108.6358592246
|
||
3 ^1Ag -108.6007019558
|
||
1 ^3Ag -108.7429940902
|
||
2 ^3Ag -108.6329968321
|
||
3 ^3Ag -108.6001887745
|
||
1 ^1B3u -108.8602239579
|
||
2 ^1B3u -108.6594038069
|
||
3 ^1B3u -108.6233006772
|
||
1 ^3B3u -108.9441972075
|
||
2 ^3B3u -108.6841233059
|
||
3 ^3B3u -108.6695427992
|
||
1 ^1B2u -108.8602239579
|
||
2 ^1B2u -108.6594038069
|
||
3 ^1B2u -108.6233006772
|
||
1 ^3B2u -108.9441972075
|
||
2 ^3B2u -108.6841233059
|
||
3 ^3B2u -108.6695427992
|
||
1 ^1B1g -108.6269482085
|
||
2 ^1B1g -108.5802507810
|
||
3 ^1B1g -108.5732465052
|
||
1 ^3B1g -108.6538847956
|
||
2 ^3B1g -108.6299094351
|
||
3 ^3B1g -108.5860059182
|
||
1 ^1B1u -108.9587810544
|
||
2 ^1B1u -108.7812981111
|
||
3 ^1B1u -108.6740018433
|
||
1 ^3B1u -109.0547679600
|
||
2 ^3B1u -109.0108868385
|
||
3 ^3B1u -108.7113042308
|
||
1 ^1B2g -109.0023708269
|
||
2 ^1B2g -108.6084982361
|
||
3 ^1B2g -108.5187626071
|
||
1 ^3B2g -109.0526305172
|
||
2 ^3B2g -108.6229924750
|
||
3 ^3B2g -108.5546488085
|
||
1 ^1B3g -109.0023708269
|
||
2 ^1B3g -108.6084982361
|
||
3 ^1B3g -108.5187626071
|
||
1 ^3B3g -109.0526305172
|
||
2 ^3B3g -108.6229924750
|
||
3 ^3B3g -108.5546488085
|
||
1 ^1Au -108.9731837442
|
||
2 ^1Au -108.9587803599
|
||
3 ^1Au -108.4057048220
|
||
1 ^3Au -109.0108963325
|
||
2 ^3Au -108.9807202492
|
||
3 ^3Au -108.5737911367
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 7527.574 1796.104
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:55:10 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 5 minutes 28 seconds
|
||
Total wall time used in DALTON: 29 minutes 56 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:55:10 2019
|
||
Host name : nazare090.cluster
|