16809 lines
726 KiB
Plaintext
16809 lines
726 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 20:05:06 2020
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Host name : nazare092.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
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
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
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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|
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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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|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.800
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.90000000 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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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 8.618553 0.000000 1.000000 0.000000
|
||
IC 8.618553 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 58638.50 MHz ( 1.955970 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 45.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.60 seconds
|
||
Total CPU time used in HERMIT: 2.80 seconds
|
||
Total wall time used in HERMIT: 0.71 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.413340 -2.104435 -0.721991
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.891598
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.891598
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.409850 -1.326934 -0.393848
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.568402
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.568402
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:06 2020
|
||
Host name : nazare092.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.25 seconds
|
||
WALL time used in FORMSUP is 0.25 seconds
|
||
@ 1 -197.912981043 4.47D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.986029
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.393265827 1.04D+00 -4.80D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.980452
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.426624708 2.68D-01 -3.34D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.989085
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.429519558 6.38D-02 -2.89D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.986292
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.429716517 7.19D-03 -1.97D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.986869
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.429719064 6.91D-04 -2.55D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.986812
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.429719089 7.26D-05 -2.56D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.986816
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.429719090 7.93D-06 -3.61D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.986816
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.429719090 5.93D-07 -3.92D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.429719089713 5.93D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.37702784 -2.25831308 -0.95392711 0.46592179 0.61009065
|
||
1.33815228 1.84288272 2.03760962 2.76435535 4.17733544
|
||
4.76058455 5.10685072 5.15749228 5.52958594 7.31077554
|
||
11.04817757 11.22130134 11.68362936 12.03058217 14.50094448
|
||
14.84793601 15.28901497 15.59556721
|
||
|
||
2 B3u -1.02662281 0.52463420 1.68341719 2.06009030 4.14100108
|
||
4.38251665 5.10082556 5.92984929 11.08235306 11.97098245
|
||
14.44581221 14.99901451 15.05392379 16.73400657 31.43645153
|
||
33.91761033
|
||
|
||
3 B2u -1.02662281 0.52463420 1.68341719 2.06009030 4.14100108
|
||
4.38251665 5.10082556 5.92984929 11.08235306 11.97098245
|
||
14.44581221 14.99901451 15.05392379 16.73400657 31.43645153
|
||
33.91761033
|
||
|
||
4 B1g 1.33815228 4.17733544 5.15749228 11.22130134 11.68362936
|
||
14.84793601 15.28901497 31.12857262
|
||
|
||
5 B1u -26.37545747 -1.32171887 0.40499243 0.93192594 1.05620830
|
||
1.89596849 1.92491329 2.56120639 3.91908229 4.98600589
|
||
5.37931671 5.52119703 5.87496510 6.77367968 8.87205311
|
||
11.41615942 12.06724211 13.39761967 14.44619675 15.36947627
|
||
15.60080278 15.67935824
|
||
|
||
6 B2g -0.49662765 0.68934967 2.17456580 2.62979546 4.83835195
|
||
5.05737022 5.59558851 7.62035851 12.99599751 13.44026032
|
||
14.56929791 15.30513301 15.58932097 19.08845454 31.69469532
|
||
35.09348789
|
||
|
||
7 B3g -0.49662765 0.68934967 2.17456580 2.62979546 4.83835195
|
||
5.05737022 5.59558851 7.62035851 12.99599751 13.44026032
|
||
14.56929791 15.30513301 15.58932097 19.08845454 31.69469532
|
||
35.09348789
|
||
|
||
8 Au 1.89596849 5.37931671 5.87496510 12.06724211 14.44619675
|
||
15.60080278 15.67935824 31.48577002
|
||
|
||
E(LUMO) : 0.40499243 au (symmetry 5)
|
||
- E(HOMO) : -0.49662765 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.90162008 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.643 0.348
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.429719089713
|
||
@ Nuclear repulsion: 45.000000000000
|
||
@ Electronic energy: -243.429719089713
|
||
|
||
@ Final gradient norm: 0.000000593437
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:07 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7086 -0.0100 0.0025 0.0859 -0.0123 0.0000 0.1569
|
||
2 F :s 0.0075 0.6178 0.2572 0.0650 -0.0149 0.0000 0.9012
|
||
3 F :s -0.0003 0.0089 -0.0297 -0.8660 0.2319 0.0000 -1.7664
|
||
4 F :s -0.0021 -0.0556 0.0475 0.0776 -0.0162 -0.0000 1.6638
|
||
5 F :s -0.0025 -0.1024 0.1961 3.0159 -0.3453 0.0000 2.8058
|
||
6 F :pz -0.0103 -0.2876 0.6662 -0.1627 -0.1355 -0.0000 -0.1910
|
||
7 F :pz 0.0053 -0.0115 -0.0026 0.1498 0.3996 0.0000 -0.5615
|
||
8 F :pz 0.0054 0.0756 -0.0395 -0.6898 -2.1041 -0.0000 3.0149
|
||
9 F :pz 0.0023 0.0597 -0.0707 0.2405 1.5882 0.0000 -1.0393
|
||
10 F :dxx -0.0006 -0.0001 0.0016 -0.0309 0.0039 -0.0051 -0.0579
|
||
11 F :dyy -0.0006 -0.0001 0.0016 -0.0309 0.0039 0.0051 -0.0579
|
||
12 F :dzz -0.0001 0.0034 -0.0035 -0.0326 0.0076 0.0000 -0.0446
|
||
13 F :dxx 0.0006 -0.0050 0.0028 -0.0590 0.0084 -0.0250 -0.1334
|
||
14 F :dyy 0.0006 -0.0050 0.0028 -0.0590 0.0084 0.0250 -0.1334
|
||
15 F :dzz -0.0011 0.0170 -0.0180 -0.0636 0.0517 -0.0000 -0.1505
|
||
16 F :dxx -0.0001 0.0000 -0.0101 -0.5705 0.1613 -0.3127 -1.1265
|
||
17 F :dyy -0.0001 0.0000 -0.0101 -0.5705 0.1613 0.3127 -1.1265
|
||
18 F :dzz 0.0003 0.0114 -0.0281 -0.5758 0.0916 0.0000 -0.6288
|
||
19 F :fxxz -0.0002 0.0003 -0.0005 0.0041 0.0115 0.0013 -0.0129
|
||
20 F :fyyz -0.0002 0.0003 -0.0005 0.0041 0.0115 -0.0013 -0.0129
|
||
21 F :fzzz -0.0002 -0.0018 0.0017 0.0030 0.0102 0.0000 -0.0148
|
||
22 F :fxxz -0.0001 -0.0024 -0.0019 0.0678 0.2182 0.0014 -0.2981
|
||
23 F :fyyz -0.0001 -0.0024 -0.0019 0.0678 0.2182 -0.0014 -0.2981
|
||
24 F :fzzz -0.0003 -0.0076 0.0031 0.0719 0.2278 0.0000 -0.3441
|
||
25 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 0.0062 -0.0174
|
||
26 F :g500 -0.0003 0.0007 -0.0003 -0.0203 0.0030 -0.0000 -0.0347
|
||
27 F :g500 -0.0001 -0.0001 0.0001 -0.0218 0.0077 0.0057 -0.0500
|
||
28 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 -0.0062 -0.0174
|
||
29 F :g500 -0.0001 -0.0001 0.0001 -0.0218 0.0077 -0.0057 -0.0500
|
||
30 F :g500 0.0001 0.0003 -0.0003 -0.0106 0.0014 0.0000 -0.0176
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.1622 -0.0544 0.0000 0.2380 -0.3197 -0.0000
|
||
2 F :s -0.9582 -0.2692 -0.0000 0.6232 -0.6500 0.0000
|
||
3 F :s 1.4593 0.6086 0.0000 -3.7720 4.1415 -0.0000
|
||
4 F :s -2.0118 -2.9527 -0.0000 5.7357 -7.1113 0.0000
|
||
5 F :s -2.0867 0.4064 -0.0000 2.1097 -1.9889 0.0000
|
||
6 F :pz -0.4846 0.1485 0.0000 -0.1564 0.2017 -0.0000
|
||
7 F :pz -0.8912 2.0198 -0.0000 -0.3958 -0.5100 0.0000
|
||
8 F :pz 4.4323 -7.0454 0.0000 3.9207 3.6002 -0.0000
|
||
9 F :pz -0.8221 -0.0048 -0.0000 -0.7103 -0.5311 0.0000
|
||
10 F :dxx 0.0494 0.0197 0.0173 -0.0787 0.1456 0.0696
|
||
11 F :dyy 0.0494 0.0197 -0.0173 -0.0787 0.1456 -0.0696
|
||
12 F :dzz 0.0583 0.0203 -0.0000 -0.1423 0.1152 0.0000
|
||
13 F :dxx 0.1028 0.0321 0.0074 -0.2329 0.3320 0.0192
|
||
14 F :dyy 0.1028 0.0321 -0.0074 -0.2329 0.3320 -0.0192
|
||
15 F :dzz 0.0746 0.0290 0.0000 -0.5157 0.2110 -0.0000
|
||
16 F :dxx 0.6703 -0.2186 -0.1271 -1.1729 0.9567 -0.1971
|
||
17 F :dyy 0.6703 -0.2186 0.1271 -1.1729 0.9567 0.1971
|
||
18 F :dzz 1.0931 1.2602 -0.0000 -0.6500 1.3339 0.0000
|
||
19 F :fxxz -0.0235 0.0141 0.0237 -0.0396 -0.0454 -0.0137
|
||
20 F :fyyz -0.0235 0.0141 -0.0237 -0.0396 -0.0454 0.0137
|
||
21 F :fzzz -0.0198 0.0332 -0.0000 -0.0267 -0.0338 0.0000
|
||
22 F :fxxz -0.4475 0.8573 -0.2980 -0.5148 -0.5034 0.1091
|
||
23 F :fyyz -0.4475 0.8573 0.2980 -0.5148 -0.5034 -0.1091
|
||
24 F :fzzz -0.4939 0.7851 0.0000 -0.5631 -0.5781 0.0000
|
||
25 F :g500 0.0189 0.0122 0.0134 -0.0253 0.0539 0.0449
|
||
26 F :g500 0.0379 0.0244 0.0000 -0.0506 0.1078 -0.0000
|
||
27 F :g500 0.0296 0.0060 0.0097 -0.1071 0.0840 0.0553
|
||
28 F :g500 0.0189 0.0122 -0.0134 -0.0253 0.0539 -0.0449
|
||
29 F :g500 0.0296 0.0060 -0.0097 -0.1071 0.0840 -0.0553
|
||
30 F :g500 0.0187 -0.0028 -0.0000 -0.0519 0.0386 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6737 -0.2705 -0.1287 -0.6979 0.0000 0.3446 0.5492
|
||
2 F :px -0.0010 0.4736 0.1740 -1.5910 -0.0000 -0.0588 -1.2666
|
||
3 F :px -0.0121 -2.2596 -0.8905 6.8028 0.0000 0.5853 6.8435
|
||
4 F :px -0.0659 1.0178 0.1919 -0.6477 -0.0000 -0.1461 -0.6553
|
||
5 F :dxz -0.0052 0.0037 -0.0116 0.0031 -0.0000 0.0999 -0.0312
|
||
6 F :dxz -0.0158 0.0117 -0.0677 0.0030 0.0000 0.0471 -0.0572
|
||
7 F :dxz -0.0176 0.0104 -0.6925 0.0307 -0.0000 -0.4185 0.0997
|
||
8 F :fxxx -0.0003 0.0124 0.0022 -0.0320 0.0133 -0.0157 -0.0706
|
||
9 F :fxyy -0.0003 0.0124 0.0022 -0.0320 -0.0398 -0.0157 -0.0706
|
||
10 F :fxzz 0.0025 0.0101 0.0050 -0.0329 -0.0000 -0.0071 -0.0727
|
||
11 F :fxxx -0.0009 0.2389 0.0807 -0.7493 -0.1397 -0.0820 -1.0536
|
||
12 F :fxyy -0.0009 0.2389 0.0807 -0.7493 0.4191 -0.0820 -1.0536
|
||
13 F :fxzz 0.0055 0.2338 0.0728 -0.7527 -0.0000 -0.3160 -0.9308
|
||
14 F :g500 -0.0002 -0.0000 0.0158 0.0008 0.0024 0.0703 -0.0164
|
||
15 F :g500 -0.0002 -0.0000 0.0158 0.0008 -0.0073 0.0703 -0.0164
|
||
16 F :g500 -0.0013 0.0007 0.0101 0.0021 0.0000 0.0556 -0.0166
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0215 -0.0000 -1.3954 4.9783
|
||
2 F :px 0.3230 0.0000 0.6258 -2.3764
|
||
3 F :px -0.5991 -0.0000 1.5832 -5.4263
|
||
4 F :px -0.0168 0.0000 0.2691 -1.0189
|
||
5 F :dxz -0.1078 0.0000 0.0581 0.0321
|
||
6 F :dxz -0.0066 -0.0000 -0.4876 -0.8412
|
||
7 F :dxz 0.5038 0.0000 -0.1476 -0.0508
|
||
8 F :fxxx -0.0094 0.0031 -0.0742 0.0079
|
||
9 F :fxyy -0.0094 -0.0093 -0.0742 0.0079
|
||
10 F :fxzz 0.0453 0.0000 0.1727 0.1580
|
||
11 F :fxxx 0.2318 -0.0168 -0.1416 0.5404
|
||
12 F :fxyy 0.2318 0.0504 -0.1416 0.5404
|
||
13 F :fxzz -0.3772 0.0000 -0.1959 0.4870
|
||
14 F :g500 -0.0715 -0.1357 0.2078 0.1362
|
||
15 F :g500 -0.0715 0.4070 0.2078 0.1362
|
||
16 F :g500 -0.0879 0.0000 -0.0818 0.0811
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6737 -0.2705 -0.1287 -0.6979 0.0000 0.3446 0.5492
|
||
2 F :py -0.0010 0.4736 0.1740 -1.5910 -0.0000 -0.0588 -1.2666
|
||
3 F :py -0.0121 -2.2596 -0.8905 6.8028 0.0000 0.5853 6.8435
|
||
4 F :py -0.0659 1.0178 0.1919 -0.6477 -0.0000 -0.1461 -0.6553
|
||
5 F :dyz -0.0052 0.0037 -0.0116 0.0031 0.0000 0.0999 -0.0312
|
||
6 F :dyz -0.0158 0.0117 -0.0677 0.0030 0.0000 0.0471 -0.0572
|
||
7 F :dyz -0.0176 0.0104 -0.6925 0.0307 -0.0000 -0.4185 0.0997
|
||
8 F :fxxy -0.0003 0.0124 0.0022 -0.0320 -0.0398 -0.0157 -0.0706
|
||
9 F :fyyy -0.0003 0.0124 0.0022 -0.0320 0.0133 -0.0157 -0.0706
|
||
10 F :fyzz 0.0025 0.0101 0.0050 -0.0329 -0.0000 -0.0071 -0.0727
|
||
11 F :fxxy -0.0009 0.2389 0.0807 -0.7493 0.4191 -0.0820 -1.0536
|
||
12 F :fyyy -0.0009 0.2389 0.0807 -0.7493 -0.1397 -0.0820 -1.0536
|
||
13 F :fyzz 0.0055 0.2338 0.0728 -0.7527 -0.0000 -0.3160 -0.9308
|
||
14 F :g500 -0.0002 -0.0000 0.0158 0.0008 -0.0073 0.0703 -0.0164
|
||
15 F :g500 -0.0002 -0.0000 0.0158 0.0008 0.0024 0.0703 -0.0164
|
||
16 F :g500 -0.0013 0.0007 0.0101 0.0021 0.0000 0.0556 -0.0166
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0215 -0.0000 -1.3954 4.9783
|
||
2 F :py 0.3230 0.0000 0.6258 -2.3764
|
||
3 F :py -0.5991 -0.0000 1.5832 -5.4263
|
||
4 F :py -0.0168 0.0000 0.2691 -1.0189
|
||
5 F :dyz -0.1078 0.0000 0.0581 0.0321
|
||
6 F :dyz -0.0066 -0.0000 -0.4876 -0.8412
|
||
7 F :dyz 0.5038 0.0000 -0.1476 -0.0508
|
||
8 F :fxxy -0.0094 -0.0093 -0.0742 0.0079
|
||
9 F :fyyy -0.0094 0.0031 -0.0742 0.0079
|
||
10 F :fyzz 0.0453 0.0000 0.1727 0.1580
|
||
11 F :fxxy 0.2318 0.0504 -0.1416 0.5404
|
||
12 F :fyyy 0.2318 -0.0168 -0.1416 0.5404
|
||
13 F :fyzz -0.3772 0.0000 -0.1959 0.4870
|
||
14 F :g500 -0.0715 0.4070 0.2078 0.1362
|
||
15 F :g500 -0.0715 -0.1357 0.2078 0.1362
|
||
16 F :g500 -0.0879 0.0000 -0.0818 0.0811
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0103 0.0346 0.1393 -0.0203 -0.0000 -0.1764 -0.0419
|
||
2 F :dxy 0.0500 0.0148 0.0384 -0.1268 0.0000 3.9566 0.6107
|
||
3 F :dxy 0.6255 -0.2543 -0.3941 0.0446 0.0000 0.1001 -0.0151
|
||
4 F :fxyz -0.0027 0.0474 -0.0275 -0.1428 -0.0000 -0.1176 0.8025
|
||
5 F :fxyz -0.0029 -0.5960 0.2182 0.1290 0.0000 0.0337 -0.3214
|
||
6 F :g500 -0.0125 0.0268 0.0899 -0.0640 -0.2020 -0.5044 -0.0966
|
||
7 F :g500 -0.0125 0.0268 0.0899 -0.0640 0.2020 -0.5044 -0.0966
|
||
8 F :g500 -0.0114 0.0195 0.1105 0.4082 -0.0000 -0.4776 0.0179
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7822
|
||
2 F :dxy 15.3124
|
||
3 F :dxy -0.4225
|
||
5 F :fxyz 0.0172
|
||
6 F :g500 -1.6361
|
||
7 F :g500 -1.6361
|
||
8 F :g500 -1.6295
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7085 -0.0032 -0.0009 -0.0766 -0.0767 0.0000 0.0789
|
||
2 F :s 0.0065 0.6647 -0.2505 -0.4291 0.1148 0.0000 0.3331
|
||
3 F :s 0.0005 0.0039 0.3112 0.7169 1.3754 -0.0000 0.1004
|
||
4 F :s -0.0028 0.0244 -1.4474 2.6040 0.4331 0.0000 -8.1507
|
||
5 F :s -0.0030 0.0691 -6.2067 -8.2430 -16.5698 0.0000 -2.2315
|
||
6 F :pz -0.0107 0.2503 0.0501 0.6269 -0.4471 0.0000 0.7542
|
||
7 F :pz 0.0066 -0.0024 -0.1737 0.2270 -0.0833 0.0000 -1.1586
|
||
8 F :pz 0.0047 -0.0502 2.3287 -2.0727 1.6348 -0.0000 11.5904
|
||
9 F :pz 0.0027 -0.0376 3.0346 1.4213 4.6602 -0.0000 1.5791
|
||
10 F :dxx -0.0005 0.0024 0.0040 0.0208 0.0392 0.0012 -0.0088
|
||
11 F :dyy -0.0005 0.0024 0.0040 0.0208 0.0392 -0.0012 -0.0088
|
||
12 F :dzz -0.0002 -0.0002 -0.0122 0.0407 0.0159 -0.0000 -0.0757
|
||
13 F :dxx 0.0006 0.0012 0.0093 0.0537 0.0947 0.0407 -0.0329
|
||
14 F :dyy 0.0006 0.0012 0.0093 0.0537 0.0947 -0.0407 -0.0329
|
||
15 F :dzz -0.0008 -0.0028 0.0634 0.0388 0.1277 0.0000 0.1341
|
||
16 F :dxx 0.0002 0.0069 0.2245 0.7327 1.2582 0.4850 -0.3098
|
||
17 F :dyy 0.0002 0.0069 0.2245 0.7327 1.2582 -0.4850 -0.3098
|
||
18 F :dzz 0.0001 -0.0017 -0.5526 1.4531 0.5063 0.0000 -3.6112
|
||
19 F :fxxz -0.0003 0.0001 -0.0011 0.0008 -0.0018 0.0024 -0.0118
|
||
20 F :fyyz -0.0003 0.0001 -0.0011 0.0008 -0.0018 -0.0024 -0.0118
|
||
22 F :fxxz -0.0001 0.0022 -0.1036 0.1015 -0.0771 -0.0139 -0.5769
|
||
23 F :fyyz -0.0001 0.0022 -0.1036 0.1015 -0.0771 0.0139 -0.5769
|
||
24 F :fzzz 0.0001 0.0032 -0.0037 0.0213 0.0177 0.0000 -0.1948
|
||
25 F :g500 -0.0001 0.0004 0.0043 0.0066 0.0157 -0.0098 0.0050
|
||
26 F :g500 -0.0002 0.0007 0.0086 0.0133 0.0314 -0.0000 0.0100
|
||
27 F :g500 -0.0001 0.0006 -0.0020 0.0198 0.0199 -0.0066 -0.0260
|
||
28 F :g500 -0.0001 0.0004 0.0043 0.0066 0.0157 0.0098 0.0050
|
||
29 F :g500 -0.0001 0.0006 -0.0020 0.0198 0.0199 0.0066 -0.0260
|
||
30 F :g500 -0.0000 0.0001 -0.0142 0.0215 -0.0009 -0.0000 -0.0662
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.2262 0.0543 0.0003 0.0000 0.3928
|
||
2 F :s -1.3468 0.2258 0.0034 0.0000 0.8329
|
||
3 F :s 3.2957 1.1936 -1.5288 -0.0000 -7.3078
|
||
4 F :s -2.5174 -20.6646 -4.5248 0.0000 10.4969
|
||
5 F :s -18.1313 -5.0190 4.3224 0.0000 13.2529
|
||
6 F :pz 0.0475 -0.4033 0.6101 0.0000 -0.0819
|
||
7 F :pz 0.0239 -6.4722 -5.6360 0.0000 -0.2297
|
||
8 F :pz 2.0664 41.5348 24.3040 -0.0000 -0.8849
|
||
9 F :pz 3.8789 2.1611 -1.1358 -0.0000 -2.3171
|
||
10 F :dxx 0.0853 0.0131 -0.0090 -0.0799 -0.1745
|
||
11 F :dyy 0.0853 0.0131 -0.0090 0.0799 -0.1745
|
||
12 F :dzz 0.0592 -0.1224 -0.0101 -0.0000 -0.1810
|
||
13 F :dxx 0.2390 -0.0102 -0.0862 -0.0082 -0.5572
|
||
14 F :dyy 0.2390 -0.0102 -0.0862 0.0082 -0.5572
|
||
15 F :dzz 0.2725 0.4092 -0.1765 0.0000 -0.6127
|
||
16 F :dxx 2.5002 -0.5812 -1.4894 0.3722 -2.7119
|
||
17 F :dyy 2.5002 -0.5812 -1.4894 -0.3722 -2.7119
|
||
18 F :dzz 1.2481 -7.5037 -3.3301 0.0000 -1.9999
|
||
19 F :fxxz -0.0013 -0.0782 -0.0821 0.0106 0.0060
|
||
20 F :fyyz -0.0013 -0.0782 -0.0821 -0.0106 0.0060
|
||
21 F :fzzz -0.0072 -0.0262 -0.0336 -0.0000 0.0136
|
||
22 F :fxxz -0.0726 -2.7387 -2.0242 -0.1208 -0.0028
|
||
23 F :fyyz -0.0726 -2.7387 -2.0242 0.1208 -0.0028
|
||
24 F :fzzz 0.0439 -1.9315 -2.3860 0.0000 -0.0336
|
||
25 F :g500 0.0346 0.0217 -0.0135 -0.0519 -0.0692
|
||
26 F :g500 0.0693 0.0433 -0.0271 -0.0000 -0.1384
|
||
27 F :g500 0.0533 -0.0283 0.0017 -0.0411 -0.1305
|
||
28 F :g500 0.0346 0.0217 -0.0135 0.0519 -0.0692
|
||
29 F :g500 0.0533 -0.0283 0.0017 0.0411 -0.1305
|
||
30 F :g500 0.0161 -0.1488 -0.0143 -0.0000 -0.0711
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7734 -0.3307 0.6027 -0.1784 0.0000 -0.4090 0.5075
|
||
2 F :px 0.0003 0.5689 1.2671 -2.0801 -0.0000 0.9221 -1.8864
|
||
3 F :px 0.0128 -2.5935 -5.1093 9.0510 0.0000 -4.1116 9.6113
|
||
4 F :px 0.1072 2.1087 1.4749 -0.2002 -0.0000 1.1704 -0.3353
|
||
5 F :dxz 0.0012 -0.0024 -0.0193 -0.0113 0.0000 0.0144 0.0257
|
||
6 F :dxz 0.0036 0.0165 0.0217 0.0362 -0.0000 0.3014 0.2418
|
||
7 F :dxz -0.0004 -0.1189 -1.1764 -2.3747 -0.0000 -1.5898 -2.3029
|
||
8 F :fxxx 0.0004 0.0120 0.0263 -0.0186 0.0138 0.0582 -0.0451
|
||
9 F :fxyy 0.0004 0.0120 0.0263 -0.0186 -0.0414 0.0582 -0.0451
|
||
10 F :fxzz 0.0002 0.0105 0.0159 -0.0389 -0.0000 0.0261 -0.0860
|
||
11 F :fxxx 0.0018 0.2644 0.5720 -0.8679 -0.1642 0.6822 -1.2014
|
||
12 F :fxyy 0.0018 0.2644 0.5720 -0.8679 0.4925 0.6822 -1.2014
|
||
13 F :fxzz 0.0019 0.2993 0.7497 -0.6138 -0.0000 1.3431 -0.3123
|
||
14 F :g500 -0.0002 0.0001 0.0033 0.0139 -0.0010 0.0137 0.0260
|
||
15 F :g500 -0.0002 0.0001 0.0033 0.0139 0.0030 0.0137 0.0260
|
||
16 F :g500 0.0001 -0.0039 -0.0157 -0.0166 0.0000 -0.0442 -0.0326
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0420 0.0000 -2.6515 4.3322
|
||
2 F :px 0.2136 -0.0000 1.2336 -1.7679
|
||
3 F :px -2.1609 -0.0000 1.8068 -5.9010
|
||
4 F :px -0.3359 0.0000 0.1669 -0.8761
|
||
5 F :dxz 0.2548 0.0000 0.1311 -0.1004
|
||
6 F :dxz -0.2205 -0.0000 0.7978 1.7912
|
||
7 F :dxz 1.8444 -0.0000 1.3137 0.4695
|
||
8 F :fxxx -0.0173 0.0144 -0.0562 -0.0003
|
||
9 F :fxyy -0.0173 -0.0431 -0.0562 -0.0003
|
||
10 F :fxzz 0.0454 0.0000 0.0691 0.0957
|
||
11 F :fxxx 0.1774 0.0149 -0.1952 0.5835
|
||
12 F :fxyy 0.1774 -0.0447 -0.1952 0.5835
|
||
13 F :fxzz -1.1278 0.0000 -1.0256 0.3547
|
||
14 F :g500 0.1425 -0.1561 -0.2067 -0.2804
|
||
15 F :g500 0.1425 0.4682 -0.2067 -0.2804
|
||
16 F :g500 0.1674 0.0000 0.2139 -0.1166
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7734 -0.3307 0.6027 -0.1784 -0.0000 -0.4090 0.5075
|
||
2 F :py 0.0003 0.5689 1.2671 -2.0801 -0.0000 0.9221 -1.8864
|
||
3 F :py 0.0128 -2.5935 -5.1093 9.0510 0.0000 -4.1116 9.6113
|
||
4 F :py 0.1072 2.1087 1.4749 -0.2002 -0.0000 1.1704 -0.3353
|
||
5 F :dyz 0.0012 -0.0024 -0.0193 -0.0113 0.0000 0.0144 0.0257
|
||
6 F :dyz 0.0036 0.0165 0.0217 0.0362 -0.0000 0.3014 0.2418
|
||
7 F :dyz -0.0004 -0.1189 -1.1764 -2.3747 -0.0000 -1.5898 -2.3029
|
||
8 F :fxxy 0.0004 0.0120 0.0263 -0.0186 -0.0414 0.0582 -0.0451
|
||
9 F :fyyy 0.0004 0.0120 0.0263 -0.0186 0.0138 0.0582 -0.0451
|
||
10 F :fyzz 0.0002 0.0105 0.0159 -0.0389 -0.0000 0.0261 -0.0860
|
||
11 F :fxxy 0.0018 0.2644 0.5720 -0.8679 0.4925 0.6822 -1.2014
|
||
12 F :fyyy 0.0018 0.2644 0.5720 -0.8679 -0.1642 0.6822 -1.2014
|
||
13 F :fyzz 0.0019 0.2993 0.7497 -0.6138 -0.0000 1.3431 -0.3123
|
||
14 F :g500 -0.0002 0.0001 0.0033 0.0139 0.0030 0.0137 0.0260
|
||
15 F :g500 -0.0002 0.0001 0.0033 0.0139 -0.0010 0.0137 0.0260
|
||
16 F :g500 0.0001 -0.0039 -0.0157 -0.0166 0.0000 -0.0442 -0.0326
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0420 0.0000 -2.6515 4.3322
|
||
2 F :py 0.2136 -0.0000 1.2336 -1.7679
|
||
3 F :py -2.1609 -0.0000 1.8068 -5.9010
|
||
4 F :py -0.3359 0.0000 0.1669 -0.8761
|
||
5 F :dyz 0.2548 0.0000 0.1311 -0.1004
|
||
6 F :dyz -0.2205 -0.0000 0.7978 1.7912
|
||
7 F :dyz 1.8444 -0.0000 1.3137 0.4695
|
||
8 F :fxxy -0.0173 -0.0431 -0.0562 -0.0003
|
||
9 F :fyyy -0.0173 0.0144 -0.0562 -0.0003
|
||
10 F :fyzz 0.0454 0.0000 0.0691 0.0957
|
||
11 F :fxxy 0.1774 -0.0447 -0.1952 0.5835
|
||
12 F :fyyy 0.1774 0.0149 -0.1952 0.5835
|
||
13 F :fyzz -1.1278 0.0000 -1.0256 0.3547
|
||
14 F :g500 0.1425 0.4682 -0.2067 -0.2804
|
||
15 F :g500 0.1425 -0.1561 -0.2067 -0.2804
|
||
16 F :g500 0.1674 0.0000 0.2139 -0.1166
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0025 0.1598 -0.0404 -0.0000 0.1149 -0.1273 -0.1637
|
||
2 F :dxy 0.0813 0.0164 0.0291 0.0000 -2.8165 1.5951 2.6952
|
||
3 F :dxy 0.9701 -0.7445 -0.4150 0.0000 -0.2695 -0.2789 0.0628
|
||
4 F :fxyz 0.0048 -0.0212 -0.0786 -0.0000 0.0929 -0.6957 0.4760
|
||
5 F :fxyz -0.0277 0.2416 1.1242 0.0000 0.2955 0.7986 0.0012
|
||
6 F :g500 -0.0197 0.1038 -0.0230 -0.2063 0.4146 -0.1507 -0.2942
|
||
7 F :g500 -0.0197 0.1038 -0.0230 0.2063 0.4146 -0.1507 -0.2942
|
||
8 F :g500 -0.0132 0.0823 -0.0251 -0.0000 -0.0562 -0.5612 -0.6867
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7974
|
||
2 F :dxy 15.3500
|
||
3 F :dxy -0.4921
|
||
5 F :fxyz -0.0209
|
||
6 F :g500 -1.6324
|
||
7 F :g500 -1.6324
|
||
8 F :g500 -1.6331
|
||
|
||
Total CPU time used in SIRIUS : 0.66 seconds
|
||
Total wall time used in SIRIUS : 0.36 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:07 2020
|
||
Host name : nazare092.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3770
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3755
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -198.9597309696641219
|
||
Iter. 1: Coupled cluster CC2 energy : -198.9597010988658212
|
||
Iter. 2: Coupled cluster CC2 energy : -198.9619816436636768
|
||
Iter. 3: Coupled cluster CC2 energy : -198.9621872325243999
|
||
Iter. 4: Coupled cluster CC2 energy : -198.9621304984526660
|
||
Iter. 5: Coupled cluster CC2 energy : -198.9621296994357067
|
||
Iter. 6: Coupled cluster CC2 energy : -198.9621305234192619
|
||
Iter. 7: Coupled cluster CC2 energy : -198.9621306230392577
|
||
Iter. 8: Coupled cluster CC2 energy : -198.9621306082418357
|
||
Iter. 9: Coupled cluster CC2 energy : -198.9621306082272554
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.962130608227
|
||
Final 2-norm of the CC vector function: 1.92736829D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.4297190897
|
||
|
||
Total MP2 energy: -198.9597309697
|
||
|
||
Total CC2 energy: -198.9621306082
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7951572383 21.6373291196
|
||
2 0.8577895333 23.3416405630
|
||
3 1.0232611169 27.8443513999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.166973369896283
|
||
@@ 1 2 -198.104341074888424
|
||
@@ 1 3 -197.938869491295435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0993 %
|
||
|
||
Double Excitation Contribution : 2.9007 %
|
||
|
||
||T1||/||T2|| : 5.7857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.693214 |
|
||
| 7 7 | 1 1 | 128 | | -0.693214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.034070 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.034070 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.046375 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.046375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.197078
|
||
|
||
Printed all double excitations greater than 0.034063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3084 %
|
||
|
||
Double Excitation Contribution : 3.6916 %
|
||
|
||
||T1||/||T2|| : 5.1077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.678613 |
|
||
| 7 7 | 1 1 | 128 | | 0.678613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.048051 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.079360 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.048051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.196274
|
||
|
||
Printed all double excitations greater than 0.038427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6357 %
|
||
|
||
Double Excitation Contribution : 3.3643 %
|
||
|
||
||T1||/||T2|| : 5.3594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.951904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.041041 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.052348 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.052348 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.044894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.196607
|
||
|
||
Printed all double excitations greater than 0.036684
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7585944128 20.6424040250
|
||
2 0.7808899846 21.2490973959
|
||
3 0.9750841708 26.5333900095
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.203536195474101
|
||
@@ 1 2 -198.181240623653849
|
||
@@ 1 3 -197.987046437397879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4281 % / 0.5091 %
|
||
|
||
||T1||/||T2|| : 10.2814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.684635 |
|
||
| 7 7 | 1 1 | 128 | | 0.684635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.032727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.199061
|
||
|
||
|
||
Printed all double excitations greater than 0.019361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3298 % / 0.7459 %
|
||
|
||
||T1||/||T2|| : 9.5897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.696497 |
|
||
| 7 7 | 1 1 | 128 | | 0.696497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.037940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198921
|
||
|
||
|
||
Printed all double excitations greater than 0.020743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3957 % / 0.7484 %
|
||
|
||
||T1||/||T2|| : 9.2952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.960655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.025892 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.025892 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.026130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.198853
|
||
|
||
|
||
Printed all double excitations greater than 0.021393
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5214159710 14.1884503195
|
||
2 0.8307930026 22.6070275925
|
||
3 1.0271345278 27.9497522712
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.440714637248306
|
||
@@ 2 2 -198.131337605634002
|
||
@@ 2 3 -197.934996080430665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4493 %
|
||
|
||
Double Excitation Contribution : 3.5507 %
|
||
|
||
||T1||/||T2|| : 5.2118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.966399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.057392 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.042091 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.041078 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.067215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196417
|
||
|
||
Printed all double excitations greater than 0.037687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5851 %
|
||
|
||
Double Excitation Contribution : 2.4149 %
|
||
|
||
||T1||/||T2|| : 6.3569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.881563 |
|
||
| 5 6 | 3 1 | 83 | | -0.391372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.033752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.197570
|
||
|
||
Printed all double excitations greater than 0.031080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2199 %
|
||
|
||
Double Excitation Contribution : 4.7801 %
|
||
|
||
||T1||/||T2|| : 4.4632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.948926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.051677 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.057562 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | -0.049864 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.059599 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.055558 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.044658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.195161
|
||
|
||
Printed all double excitations greater than 0.043727
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4969540096 13.5228064886
|
||
2 0.7775764094 21.1589304289
|
||
3 1.0016451221 27.2561502603
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.465176598674958
|
||
@@ 2 2 -198.184554198824827
|
||
@@ 2 3 -197.960485486098008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3848 % / 0.7929 %
|
||
|
||
||T1||/||T2|| : 9.1604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.958118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.024633 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.027216 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.030460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.198819
|
||
|
||
|
||
Printed all double excitations greater than 0.021704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2566 % / 0.5757 %
|
||
|
||
||T1||/||T2|| : 10.9152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.212242 |
|
||
| 5 6 | 2 1 | 82 | | 0.865790 |
|
||
| 5 6 | 3 1 | 83 | | -0.404433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 15 2 2 | 16 42 | (+) 4772 | -0.004314 |
|
||
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005540 |
|
||
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.007583 |
|
||
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.004316 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.004121 |
|
||
| 5 1 6 1 | 26 13 1 2 | 106 40 | (+) 4630 | -0.003951 |
|
||
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.005560 |
|
||
| 4 3 3 3 | 3 2 1 1 | 60 71 | (+) 8180 | 0.003951 |
|
||
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.005560 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.004707 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.007540 |
|
||
| 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.005562 |
|
||
| 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.007448 |
|
||
| 2 5 1 5 | 9 15 2 1 | 24 99 | (+) 11392 | 0.006085 |
|
||
| 2 5 1 5 | 9 15 2 1 | 24 99 | (-) 11392 | -0.004913 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.013115 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.016174 |
|
||
| 2 5 1 5 | 5 16 1 1 | 5 100 | (+) 11489 | -0.005547 |
|
||
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.006549 |
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.006196 |
|
||
| 2 5 1 5 | 14 18 1 1 | 14 102 | (-) 11730 | 0.003764 |
|
||
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.003993 |
|
||
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | -0.004776 |
|
||
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | -0.004374 |
|
||
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | -0.004987 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.006782 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.011367 |
|
||
| 1 5 2 5 | 18 15 1 1 | 48 99 | (+) 11416 | -0.003977 |
|
||
| 1 5 2 5 | 19 15 1 1 | 49 99 | (-) 11417 | -0.005337 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.006231 |
|
||
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | 0.005383 |
|
||
| 1 5 2 5 | 26 16 1 1 | 56 100 | (+) 11540 | 0.004929 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.004899 |
|
||
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | 0.005334 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | 0.005887 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | -0.005591 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | 0.004409 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | -0.004090 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | 0.005257 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | -0.005763 |
|
||
| 1 5 2 5 | 22 20 1 1 | 52 104 | (+) 12000 | 0.003695 |
|
||
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | -0.004205 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.009367 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.010825 |
|
||
| 4 5 3 5 | 7 15 1 1 | 64 99 | (+) 11432 | 0.004421 |
|
||
| 4 5 3 5 | 7 15 1 1 | 64 99 | (-) 11432 | -0.005002 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | 0.005882 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | -0.004172 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.006675 |
|
||
| 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.004737 |
|
||
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.007460 |
|
||
| 6 5 5 5 | 8 16 1 1 | 73 100 | (+) 11557 | 0.005803 |
|
||
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.009023 |
|
||
| 6 5 5 5 | 10 16 1 1 | 75 100 | (+) 11559 | 0.006235 |
|
||
| 6 5 5 5 | 12 16 1 1 | 77 100 | (+) 11561 | -0.004069 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.014658 |
|
||
| 5 5 6 5 | 26 15 1 1 | 106 99 | (-) 11474 | 0.006035 |
|
||
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.006575 |
|
||
| 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.003730 |
|
||
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.005395 |
|
||
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | -0.006239 |
|
||
| 5 5 6 5 | 14 20 1 1 | 94 104 | (-) 12042 | 0.004132 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | 0.006710 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | -0.007272 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.004612 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | -0.004333 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | 0.004888 |
|
||
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005334 |
|
||
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.007139 |
|
||
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.008022 |
|
||
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.003926 |
|
||
| 7 3 6 1 | 4 14 1 2 | 58 29 | (+) 18882 | -0.004091 |
|
||
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.006902 |
|
||
| 6 5 1 1 | 11 11 2 2 | 26 39 | (+) 30650 | -0.004506 |
|
||
| 6 5 1 1 | 11 11 2 2 | 26 39 | (-) 30650 | 0.005826 |
|
||
| 6 5 1 1 | 12 11 2 2 | 27 39 | (-) 30651 | 0.004631 |
|
||
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007516 |
|
||
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.011345 |
|
||
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.009020 |
|
||
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.009582 |
|
||
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004786 |
|
||
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.004258 |
|
||
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | -0.005872 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.005781 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.014884 |
|
||
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.007893 |
|
||
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | -0.008065 |
|
||
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.008591 |
|
||
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.008147 |
|
||
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.007448 |
|
||
| 5 5 2 1 | 12 12 1 2 | 42 40 | (-) 30782 | -0.004350 |
|
||
| 5 5 2 1 | 24 12 1 2 | 54 40 | (+) 30794 | -0.003699 |
|
||
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.006502 |
|
||
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.003849 |
|
||
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.005080 |
|
||
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.003784 |
|
||
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.004031 |
|
||
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.009624 |
|
||
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.005478 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.006830 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.007886 |
|
||
| 1 5 6 1 | 17 11 1 2 | 98 39 | (+) 30722 | 0.003960 |
|
||
| 1 5 6 1 | 17 11 1 2 | 98 39 | (-) 30722 | -0.004513 |
|
||
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.007437 |
|
||
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.004028 |
|
||
| 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | 0.003842 |
|
||
| 4 5 7 1 | 8 9 1 2 | 116 37 | (-) 30508 | -0.003742 |
|
||
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.008687 |
|
||
| 4 5 7 1 | 8 11 1 2 | 116 39 | (-) 30740 | 0.004761 |
|
||
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.004481 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.008871 |
|
||
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.004600 |
|
||
| 5 1 2 5 | 10 16 1 1 | 40 102 | (-) 37972 | -0.004322 |
|
||
| 5 1 2 5 | 2 21 1 1 | 32 107 | (-) 38544 | 0.004630 |
|
||
| 5 1 2 5 | 21 27 1 1 | 51 113 | (-) 39259 | 0.004515 |
|
||
| 1 1 6 5 | 17 15 1 1 | 98 101 | (-) 37914 | 0.004159 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004473 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.005263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199166
|
||
|
||
|
||
Printed all double excitations greater than 0.003649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4696 % / 1.0076 %
|
||
|
||
||T1||/||T2|| : 8.1667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.903808 |
|
||
| 2 1 | 1 2 | 16 | | 0.217569 |
|
||
| 5 6 | 3 1 | 83 | | -0.253927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.026130 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.027125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.198517
|
||
|
||
|
||
Printed all double excitations greater than 0.024308
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5214159710 14.1884503195
|
||
2 0.8307930026 22.6070275925
|
||
3 1.0271345278 27.9497522712
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.440714637248277
|
||
@@ 3 2 -198.131337605634002
|
||
@@ 3 3 -197.934996080430636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4493 %
|
||
|
||
Double Excitation Contribution : 3.5507 %
|
||
|
||
||T1||/||T2|| : 5.2118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.966399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.042091 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.041078 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.057392 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.067215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196417
|
||
|
||
Printed all double excitations greater than 0.037687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5851 %
|
||
|
||
Double Excitation Contribution : 2.4149 %
|
||
|
||
||T1||/||T2|| : 6.3569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.881563 |
|
||
| 5 7 | 3 1 | 91 | | -0.391372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.033752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.197570
|
||
|
||
Printed all double excitations greater than 0.031080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2199 %
|
||
|
||
Double Excitation Contribution : 4.7801 %
|
||
|
||
||T1||/||T2|| : 4.4632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.948926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.051677 |
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | -0.049864 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.057562 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.044658 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.059599 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.055558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.195161
|
||
|
||
Printed all double excitations greater than 0.043727
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4969540096 13.5228064886
|
||
2 0.7775764094 21.1589304289
|
||
3 1.0016451221 27.2561502603
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.465176598674987
|
||
@@ 3 2 -198.184554198824827
|
||
@@ 3 3 -197.960485486098008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3848 % / 0.7929 %
|
||
|
||
||T1||/||T2|| : 9.1604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.958118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.027216 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.030460 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.024633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.198819
|
||
|
||
|
||
Printed all double excitations greater than 0.021704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2566 % / 0.5757 %
|
||
|
||
||T1||/||T2|| : 10.9152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.212242 |
|
||
| 5 7 | 2 1 | 90 | | 0.865790 |
|
||
| 5 7 | 3 1 | 91 | | -0.404433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.007583 |
|
||
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005540 |
|
||
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.004316 |
|
||
| 1 1 3 1 | 16 11 1 2 | 54 38 | (+) 4346 | 0.003951 |
|
||
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.005560 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.004121 |
|
||
| 8 1 6 1 | 2 23 1 2 | 82 50 | (+) 5766 | 0.003951 |
|
||
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.005560 |
|
||
| 5 1 7 1 | 20 24 1 2 | 108 51 | (+) 5908 | -0.004314 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.009367 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.010825 |
|
||
| 3 5 1 5 | 10 25 2 1 | 25 109 | (+) 12553 | 0.004421 |
|
||
| 3 5 1 5 | 10 25 2 1 | 25 109 | (-) 12553 | -0.005002 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.006231 |
|
||
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | 0.005383 |
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.006196 |
|
||
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.004899 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.006782 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.011367 |
|
||
| 4 5 2 5 | 2 26 1 1 | 32 110 | (+) 12676 | 0.004929 |
|
||
| 1 5 3 5 | 1 25 1 1 | 39 109 | (+) 12567 | -0.003977 |
|
||
| 1 5 3 5 | 2 25 1 1 | 40 109 | (-) 12568 | -0.005337 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.006675 |
|
||
| 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.004737 |
|
||
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.007460 |
|
||
| 1 5 3 5 | 26 26 1 1 | 64 110 | (+) 12708 | 0.005803 |
|
||
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.009023 |
|
||
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005334 |
|
||
| 7 5 5 5 | 1 26 1 1 | 66 110 | (+) 12710 | 0.006235 |
|
||
| 7 5 5 5 | 3 26 1 1 | 68 110 | (+) 12712 | -0.004069 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.004612 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.016174 |
|
||
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.006549 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.004707 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.007540 |
|
||
| 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.005562 |
|
||
| 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.007448 |
|
||
| 5 5 7 5 | 28 24 1 1 | 116 108 | (+) 12528 | 0.006085 |
|
||
| 5 5 7 5 | 28 24 1 1 | 116 108 | (-) 12528 | -0.004913 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.014658 |
|
||
| 5 5 7 5 | 9 25 1 1 | 97 109 | (-) 12625 | 0.006035 |
|
||
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.006575 |
|
||
| 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.003730 |
|
||
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.005395 |
|
||
| 5 5 7 5 | 18 27 1 1 | 106 111 | (-) 12866 | 0.003764 |
|
||
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.003993 |
|
||
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | -0.005334 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | 0.005257 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | -0.005763 |
|
||
| 3 6 1 6 | 13 2 1 1 | 13 114 | (+) 13121 | 0.003695 |
|
||
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | -0.004205 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | 0.005887 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | -0.005591 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | 0.004409 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | -0.004090 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | 0.005882 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | -0.004172 |
|
||
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | -0.007272 |
|
||
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | 0.004888 |
|
||
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | -0.006239 |
|
||
| 8 6 6 6 | 5 2 1 1 | 85 114 | (-) 13193 | 0.004132 |
|
||
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | -0.004776 |
|
||
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | -0.004374 |
|
||
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | -0.004987 |
|
||
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.008022 |
|
||
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.003926 |
|
||
| 3 1 2 2 | 10 20 1 1 | 26 50 | (+) 20614 | -0.004091 |
|
||
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.006902 |
|
||
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.007139 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.013115 |
|
||
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | -0.006710 |
|
||
| 8 5 5 6 | 7 18 1 1 | 53 98 | (+) 24673 | 0.005547 |
|
||
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | 0.004333 |
|
||
| 7 5 1 1 | 10 21 1 2 | 10 49 | (+) 31794 | -0.004506 |
|
||
| 7 5 1 1 | 10 21 1 2 | 10 49 | (-) 31794 | 0.005826 |
|
||
| 7 5 1 1 | 11 21 1 2 | 11 49 | (-) 31795 | 0.004631 |
|
||
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007516 |
|
||
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.008591 |
|
||
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.008147 |
|
||
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.007448 |
|
||
| 7 5 1 1 | 11 22 1 2 | 11 50 | (-) 31911 | -0.004350 |
|
||
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.011345 |
|
||
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.009020 |
|
||
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.009582 |
|
||
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004786 |
|
||
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.004258 |
|
||
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | -0.005872 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.005781 |
|
||
| 8 5 2 1 | 8 22 1 2 | 38 50 | (+) 31938 | -0.003699 |
|
||
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.003784 |
|
||
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.004031 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.014884 |
|
||
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.007893 |
|
||
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | -0.008065 |
|
||
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.007886 |
|
||
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.007437 |
|
||
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.006502 |
|
||
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.003849 |
|
||
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.005080 |
|
||
| 3 5 5 1 | 1 21 1 2 | 67 49 | (-) 31851 | -0.004513 |
|
||
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.009624 |
|
||
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.004028 |
|
||
| 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | 0.003842 |
|
||
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.005478 |
|
||
| 1 5 7 1 | 11 19 1 2 | 100 47 | (-) 31652 | -0.003742 |
|
||
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.008687 |
|
||
| 1 5 7 1 | 11 21 1 2 | 100 49 | (-) 31884 | 0.004761 |
|
||
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.004481 |
|
||
| 7 1 1 5 | 9 26 2 1 | 24 112 | (-) 39116 | -0.004322 |
|
||
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.005263 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.008871 |
|
||
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.004600 |
|
||
| 1 1 7 5 | 8 25 1 1 | 97 111 | (-) 39073 | 0.004159 |
|
||
| 7 2 1 6 | 1 4 2 1 | 16 117 | (-) 39688 | 0.004630 |
|
||
| 8 2 2 6 | 5 10 1 1 | 35 123 | (-) 40403 | 0.004515 |
|
||
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.006830 |
|
||
| 4 5 5 2 | 2 15 1 1 | 48 45 | (+) 46548 | -0.003960 |
|
||
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199166
|
||
|
||
|
||
Printed all double excitations greater than 0.003649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4696 % / 1.0076 %
|
||
|
||
||T1||/||T2|| : 8.1667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.903808 |
|
||
| 3 1 | 1 2 | 16 | | 0.217569 |
|
||
| 5 7 | 3 1 | 91 | | -0.253927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.026130 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.027125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.198517
|
||
|
||
|
||
Printed all double excitations greater than 0.024308
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7948499908 21.6289684892
|
||
2 0.7951575268 21.6373369705
|
||
3 1.0999026429 29.9298734084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.167280617419379
|
||
@@ 4 2 -198.166973081380007
|
||
@@ 4 3 -197.862227965369385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7944 %
|
||
|
||
Double Excitation Contribution : 3.2056 %
|
||
|
||
||T1||/||T2|| : 5.4950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.691539 |
|
||
| 7 6 | 1 1 | 55 | | -0.691505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.042138 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.042138 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.042141 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.042140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196768
|
||
|
||
Printed all double excitations greater than 0.035808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6023 %
|
||
|
||
Double Excitation Contribution : 3.3977 %
|
||
|
||
||T1||/||T2|| : 5.3321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.691474 |
|
||
| 7 6 | 1 1 | 55 | | 0.691402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.047985 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.044516 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.047990 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.044521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196573
|
||
|
||
Printed all double excitations greater than 0.036866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1807 %
|
||
|
||
Double Excitation Contribution : 4.8193 %
|
||
|
||
||T1||/||T2|| : 4.4441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.686792 |
|
||
| 3 2 | 1 1 | 17 | | 0.686861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.009546 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.010175 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.009369 |
|
||
| 8 2 6 1 | 2 1 1 1 | 82 1 | 82 | -0.009639 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 3481 | 0.009368 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 4641 | 0.010173 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 3511 | -0.010870 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | 4439 | -0.012797 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 4466 | -0.010870 |
|
||
| 8 1 6 2 | 2 9 1 1 | 82 39 | 4490 | 0.008823 |
|
||
| 3 5 1 6 | 1 10 1 1 | 1 90 | 10325 | -0.009638 |
|
||
| 4 5 2 6 | 1 10 1 1 | 31 90 | 10355 | 0.008825 |
|
||
| 4 1 1 1 | 5 2 1 2 | 5 29 | 15813 | -0.018260 |
|
||
| 4 1 1 1 | 7 2 1 2 | 7 29 | 15815 | 0.014933 |
|
||
| 4 1 1 1 | 5 27 1 2 | 5 54 | 17913 | -0.032326 |
|
||
| 4 1 1 1 | 7 27 1 2 | 7 54 | 17915 | -0.014157 |
|
||
| 3 1 2 1 | 4 27 1 2 | 20 54 | 17928 | -0.033246 |
|
||
| 3 1 2 1 | 6 27 1 2 | 22 54 | 17930 | -0.013784 |
|
||
| 2 1 3 1 | 1 1 1 2 | 32 28 | 15756 | -0.020817 |
|
||
| 2 1 3 1 | 2 1 1 2 | 33 28 | 15757 | -0.014997 |
|
||
| 2 1 3 1 | 5 1 1 2 | 36 28 | 15760 | -0.013666 |
|
||
| 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | -0.041189 |
|
||
| 2 1 3 1 | 3 2 1 2 | 34 29 | 15842 | 0.018299 |
|
||
| 2 1 3 1 | 4 27 1 2 | 35 54 | 17943 | -0.018258 |
|
||
| 2 1 3 1 | 6 27 1 2 | 37 54 | 17945 | 0.014932 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | 15856 | -0.037803 |
|
||
| 8 1 5 1 | 3 2 1 2 | 49 29 | 15857 | 0.016494 |
|
||
| 7 1 6 1 | 5 1 1 2 | 59 28 | 15783 | -0.033250 |
|
||
| 7 1 6 1 | 7 1 1 2 | 61 28 | 15785 | -0.013785 |
|
||
| 7 1 6 1 | 8 26 1 2 | 62 53 | 17886 | -0.020815 |
|
||
| 7 1 6 1 | 9 26 1 2 | 63 53 | 17887 | -0.014995 |
|
||
| 7 1 6 1 | 12 26 1 2 | 66 53 | 17890 | -0.013664 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | 17971 | -0.037802 |
|
||
| 7 1 6 1 | 10 27 1 2 | 64 54 | 17972 | 0.016493 |
|
||
| 6 1 7 1 | 5 1 1 2 | 74 28 | 15798 | -0.032329 |
|
||
| 6 1 7 1 | 7 1 1 2 | 76 28 | 15800 | -0.014159 |
|
||
| 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | -0.041187 |
|
||
| 6 1 7 1 | 10 27 1 2 | 79 54 | 17987 | 0.018297 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.010599 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | 43388 | 0.009829 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | 43403 | 0.008865 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.010596 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | 41243 | 0.008864 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | 41258 | 0.009828 |
|
||
| 8 1 1 5 | 1 8 1 1 | 1 94 | 46653 | -0.010903 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.043383 |
|
||
| 7 1 2 5 | 9 7 1 1 | 25 93 | 46593 | -0.022563 |
|
||
| 7 1 2 5 | 11 7 1 1 | 27 93 | 46595 | 0.019756 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.043447 |
|
||
| 7 1 2 5 | 9 8 1 1 | 25 94 | 46677 | -0.026521 |
|
||
| 7 1 2 5 | 10 8 1 1 | 26 94 | 46678 | -0.021997 |
|
||
| 7 1 2 5 | 12 8 1 1 | 28 94 | 46680 | 0.011310 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.036081 |
|
||
| 6 1 3 5 | 9 8 1 1 | 40 94 | 46692 | -0.023266 |
|
||
| 6 1 3 5 | 10 8 1 1 | 41 94 | 46693 | -0.018848 |
|
||
| 6 1 3 5 | 12 8 1 1 | 43 94 | 46695 | 0.009424 |
|
||
| 4 1 5 5 | 5 7 1 1 | 51 93 | 46619 | -0.028870 |
|
||
| 4 1 5 5 | 6 7 1 1 | 52 93 | 46620 | 0.012374 |
|
||
| 3 1 6 5 | 12 7 1 1 | 66 93 | 46634 | -0.023607 |
|
||
| 3 1 6 5 | 13 7 1 1 | 67 93 | 46635 | 0.010090 |
|
||
| 2 1 7 5 | 10 6 1 1 | 79 92 | 46563 | -0.012764 |
|
||
| 2 1 7 5 | 11 6 1 1 | 80 92 | 46564 | -0.016314 |
|
||
| 2 1 7 5 | 12 6 1 1 | 81 92 | 46565 | 0.019747 |
|
||
| 2 1 7 5 | 12 7 1 1 | 81 93 | 46649 | -0.024673 |
|
||
| 8 2 1 6 | 4 6 2 1 | 12 119 | 48764 | -0.023606 |
|
||
| 8 2 1 6 | 5 6 2 1 | 13 119 | 48765 | 0.010088 |
|
||
| 8 2 1 6 | 1 7 1 1 | 1 120 | 48837 | -0.026517 |
|
||
| 8 2 1 6 | 2 7 1 1 | 2 120 | 48838 | -0.021995 |
|
||
| 8 2 1 6 | 4 7 1 1 | 4 120 | 48840 | 0.011309 |
|
||
| 7 2 2 6 | 11 6 1 1 | 27 119 | 48779 | -0.028868 |
|
||
| 7 2 2 6 | 12 6 1 1 | 28 119 | 48780 | 0.012373 |
|
||
| 6 2 3 6 | 9 5 1 1 | 40 118 | 48708 | -0.012763 |
|
||
| 6 2 3 6 | 10 5 1 1 | 41 118 | 48709 | -0.016313 |
|
||
| 6 2 3 6 | 11 5 1 1 | 42 118 | 48710 | 0.019745 |
|
||
| 6 2 3 6 | 11 6 1 1 | 42 119 | 48794 | -0.024671 |
|
||
| 6 2 3 6 | 15 6 1 1 | 46 119 | 48798 | -0.010901 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.043377 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.036075 |
|
||
| 2 2 7 6 | 1 5 1 1 | 70 118 | 48738 | -0.022559 |
|
||
| 2 2 7 6 | 3 5 1 1 | 72 118 | 48740 | 0.019755 |
|
||
| 2 2 7 6 | 1 6 1 1 | 70 119 | 48822 | -0.023263 |
|
||
| 2 2 7 6 | 2 6 1 1 | 71 119 | 48823 | -0.018846 |
|
||
| 2 2 7 6 | 4 6 1 1 | 73 119 | 48825 | 0.009422 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.043441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.195121
|
||
|
||
Printed all double excitations greater than 0.008781
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7808900448 21.2490990356
|
||
2 0.7953075870 21.6414203162
|
||
3 1.0921860065 29.7198930504
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.181240563395704
|
||
@@ 4 2 -198.166823021183006
|
||
@@ 4 3 -197.869944601770442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3298 % / 0.7459 %
|
||
|
||
||T1||/||T2|| : 9.5897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.696500 |
|
||
| 7 6 | 1 1 | 55 | | 0.696495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.004838 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004843 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006818 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004783 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | 0.004837 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006818 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004782 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004843 |
|
||
| 8 6 6 5 | 4 1 1 1 | 84 66 | (-) 7624 | -0.004239 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004975 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004975 |
|
||
| 7 5 5 6 | 1 12 1 1 | 66 92 | (-) 10622 | -0.004239 |
|
||
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | 0.004249 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | 0.007113 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.005139 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.005139 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006050 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006050 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007113 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013101 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.013543 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008046 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006942 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006333 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009826 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006754 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009353 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012152 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006700 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008100 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019838 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.008909 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006434 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007346 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.018099 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.009747 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.008193 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.005065 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.014559 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | 0.008968 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007537 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.006434 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007346 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.019839 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008909 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013100 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.013543 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.008047 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006942 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.005064 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.014559 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.008968 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007537 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006333 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009826 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006754 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009747 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009353 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012152 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.006700 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.008100 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.018100 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.008193 |
|
||
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.006194 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.013337 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.013269 |
|
||
| 8 5 1 1 | 4 26 2 2 | 12 54 | (+) 43304 | -0.007358 |
|
||
| 8 5 1 1 | 4 26 2 2 | 12 54 | (-) 43304 | 0.006892 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.006328 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.007091 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.007677 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007232 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006615 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.004450 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.005920 |
|
||
| 7 5 2 1 | 7 28 1 1 | 23 28 | (+) 41131 | 0.005083 |
|
||
| 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | -0.007292 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007567 |
|
||
| 7 5 2 1 | 11 1 1 2 | 27 29 | (-) 41219 | 0.004152 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.009365 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.008443 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007747 |
|
||
| 7 5 2 1 | 14 27 1 2 | 30 55 | (-) 43406 | -0.004553 |
|
||
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006194 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.013337 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.013269 |
|
||
| 4 5 5 1 | 5 28 1 1 | 51 28 | (+) 41159 | -0.007358 |
|
||
| 4 5 5 1 | 5 28 1 1 | 51 28 | (-) 41159 | 0.006892 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.006328 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.007091 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.009365 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | 0.008443 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007747 |
|
||
| 4 5 5 1 | 8 1 1 2 | 54 29 | (-) 41246 | -0.004553 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.007808 |
|
||
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004698 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.007677 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | 0.007232 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006615 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.004451 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.005920 |
|
||
| 3 5 6 1 | 14 25 1 2 | 68 53 | (+) 43276 | 0.005083 |
|
||
| 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | -0.007292 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007567 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.007808 |
|
||
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004698 |
|
||
| 2 5 7 1 | 3 26 1 2 | 72 54 | (-) 43364 | 0.004153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198921
|
||
|
||
|
||
Printed all double excitations greater than 0.004149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3471 % / 0.8212 %
|
||
|
||
||T1||/||T2|| : 9.1977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.698876 |
|
||
| 7 6 | 1 1 | 55 | | 0.698887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.023059 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5173 % / 1.1437 %
|
||
|
||
||T1||/||T2|| : 7.6946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.695371 |
|
||
| 3 2 | 1 1 | 17 | | 0.695401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 3 1 1 1 | 83 1 | (+) 83 | -0.005807 |
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.021783 |
|
||
| 8 2 6 1 | 3 1 1 2 | 83 16 | (+) 1823 | 0.011071 |
|
||
| 8 2 6 1 | 5 1 1 2 | 85 16 | (+) 1825 | -0.008711 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 4441 | -0.005512 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 4671 | -0.006596 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 4671 | -0.005512 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.021782 |
|
||
| 3 5 1 6 | 1 11 1 1 | 1 91 | (+) 10441 | -0.005807 |
|
||
| 3 5 1 6 | 1 11 2 1 | 16 91 | (+) 10456 | 0.011071 |
|
||
| 3 5 1 6 | 1 13 2 1 | 16 93 | (+) 10688 | -0.008711 |
|
||
| 4 1 1 1 | 8 1 1 2 | 8 28 | (+) 15732 | 0.005339 |
|
||
| 4 1 1 1 | 5 2 1 2 | 5 29 | (+) 15813 | -0.006509 |
|
||
| 4 1 1 1 | 5 2 1 2 | 5 29 | (-) 15813 | 0.009183 |
|
||
| 4 1 1 1 | 7 2 1 2 | 7 29 | (-) 15815 | -0.007516 |
|
||
| 4 1 1 1 | 5 27 1 2 | 5 54 | (-) 17913 | 0.013198 |
|
||
| 4 1 1 1 | 7 27 1 2 | 7 54 | (-) 17915 | 0.007325 |
|
||
| 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.013666 |
|
||
| 3 1 2 1 | 6 27 1 2 | 22 54 | (-) 17930 | 0.007136 |
|
||
| 2 1 3 1 | 1 1 1 2 | 32 28 | (+) 15756 | -0.007609 |
|
||
| 2 1 3 1 | 1 1 1 2 | 32 28 | (-) 15756 | 0.010446 |
|
||
| 2 1 3 1 | 2 1 1 2 | 33 28 | (+) 15757 | -0.007036 |
|
||
| 2 1 3 1 | 2 1 1 2 | 33 28 | (-) 15757 | 0.007548 |
|
||
| 2 1 3 1 | 5 1 1 2 | 36 28 | (+) 15760 | -0.006109 |
|
||
| 2 1 3 1 | 5 1 1 2 | 36 28 | (-) 15760 | 0.006878 |
|
||
| 2 1 3 1 | 2 2 1 2 | 33 29 | (+) 15841 | -0.006119 |
|
||
| 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | 0.020970 |
|
||
| 2 1 3 1 | 3 2 1 2 | 34 29 | (-) 15842 | -0.009175 |
|
||
| 2 1 3 1 | 7 26 1 2 | 38 53 | (+) 17862 | 0.005339 |
|
||
| 2 1 3 1 | 4 27 1 2 | 35 54 | (+) 17943 | -0.006509 |
|
||
| 2 1 3 1 | 4 27 1 2 | 35 54 | (-) 17943 | 0.009183 |
|
||
| 2 1 3 1 | 6 27 1 2 | 37 54 | (-) 17945 | -0.007515 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.018585 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | 0.019258 |
|
||
| 8 1 5 1 | 3 2 1 2 | 49 29 | (+) 15857 | 0.009060 |
|
||
| 8 1 5 1 | 3 2 1 2 | 49 29 | (-) 15857 | -0.008263 |
|
||
| 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.013667 |
|
||
| 7 1 6 1 | 7 1 1 2 | 61 28 | (-) 15785 | 0.007136 |
|
||
| 7 1 6 1 | 8 26 1 2 | 62 53 | (+) 17886 | -0.007608 |
|
||
| 7 1 6 1 | 8 26 1 2 | 62 53 | (-) 17886 | 0.010446 |
|
||
| 7 1 6 1 | 9 26 1 2 | 63 53 | (+) 17887 | -0.007035 |
|
||
| 7 1 6 1 | 9 26 1 2 | 63 53 | (-) 17887 | 0.007548 |
|
||
| 7 1 6 1 | 12 26 1 2 | 66 53 | (+) 17890 | -0.006109 |
|
||
| 7 1 6 1 | 12 26 1 2 | 66 53 | (-) 17890 | 0.006878 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.018584 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | 0.019258 |
|
||
| 7 1 6 1 | 10 27 1 2 | 64 54 | (+) 17972 | 0.009059 |
|
||
| 7 1 6 1 | 10 27 1 2 | 64 54 | (-) 17972 | -0.008263 |
|
||
| 6 1 7 1 | 5 1 1 2 | 74 28 | (-) 15798 | 0.013199 |
|
||
| 6 1 7 1 | 7 1 1 2 | 76 28 | (+) 15800 | -0.008651 |
|
||
| 6 1 7 1 | 7 1 1 2 | 76 28 | (-) 15800 | 0.007325 |
|
||
| 6 1 7 1 | 9 27 1 2 | 78 54 | (+) 17986 | -0.006119 |
|
||
| 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | 0.020970 |
|
||
| 6 1 7 1 | 10 27 1 2 | 79 54 | (-) 17987 | -0.009175 |
|
||
| 2 2 3 2 | 6 3 1 1 | 37 57 | (+) 18197 | 0.008650 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.011868 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.011866 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.006371 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.005922 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.005277 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.006371 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.005921 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.005277 |
|
||
| 8 1 1 5 | 1 8 1 1 | 1 94 | (-) 46653 | 0.005498 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.021991 |
|
||
| 7 1 2 5 | 9 7 1 1 | 25 93 | (-) 46593 | 0.011503 |
|
||
| 7 1 2 5 | 11 7 1 1 | 27 93 | (-) 46595 | -0.009993 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.018298 |
|
||
| 7 1 2 5 | 9 8 1 1 | 25 94 | (-) 46677 | 0.013503 |
|
||
| 7 1 2 5 | 10 8 1 1 | 26 94 | (-) 46678 | 0.011001 |
|
||
| 7 1 2 5 | 12 8 1 1 | 28 94 | (-) 46680 | -0.005741 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.014550 |
|
||
| 6 1 3 5 | 9 8 1 1 | 40 94 | (+) 46692 | -0.010983 |
|
||
| 6 1 3 5 | 9 8 1 1 | 40 94 | (-) 46692 | 0.011883 |
|
||
| 6 1 3 5 | 10 8 1 1 | 41 94 | (+) 46693 | -0.008161 |
|
||
| 6 1 3 5 | 10 8 1 1 | 41 94 | (-) 46693 | 0.009411 |
|
||
| 4 1 5 5 | 5 7 1 1 | 51 93 | (-) 46619 | 0.014070 |
|
||
| 4 1 5 5 | 6 7 1 1 | 52 93 | (-) 46620 | -0.006448 |
|
||
| 3 1 6 5 | 12 7 1 1 | 66 93 | (-) 46634 | 0.011403 |
|
||
| 3 1 6 5 | 13 7 1 1 | 67 93 | (-) 46635 | -0.005291 |
|
||
| 2 1 7 5 | 10 6 1 1 | 79 92 | (-) 46563 | 0.006464 |
|
||
| 2 1 7 5 | 11 6 1 1 | 80 92 | (-) 46564 | 0.008288 |
|
||
| 2 1 7 5 | 12 6 1 1 | 81 92 | (-) 46565 | -0.010006 |
|
||
| 2 1 7 5 | 12 7 1 1 | 81 93 | (+) 46649 | -0.009942 |
|
||
| 2 1 7 5 | 12 7 1 1 | 81 93 | (-) 46649 | 0.012453 |
|
||
| 8 2 1 6 | 4 6 2 1 | 12 119 | (-) 48764 | 0.011402 |
|
||
| 8 2 1 6 | 5 6 2 1 | 13 119 | (-) 48765 | -0.005291 |
|
||
| 8 2 1 6 | 1 7 1 1 | 1 120 | (-) 48837 | 0.013502 |
|
||
| 8 2 1 6 | 2 7 1 1 | 2 120 | (-) 48838 | 0.011001 |
|
||
| 8 2 1 6 | 4 7 1 1 | 4 120 | (-) 48840 | -0.005741 |
|
||
| 7 2 2 6 | 11 6 1 1 | 27 119 | (-) 48779 | 0.014070 |
|
||
| 7 2 2 6 | 12 6 1 1 | 28 119 | (-) 48780 | -0.006447 |
|
||
| 7 2 2 6 | 3 10 1 1 | 19 123 | (+) 49107 | 0.008161 |
|
||
| 6 2 3 6 | 9 5 1 1 | 40 118 | (-) 48708 | 0.006464 |
|
||
| 6 2 3 6 | 10 5 1 1 | 41 118 | (-) 48709 | 0.008287 |
|
||
| 6 2 3 6 | 11 5 1 1 | 42 118 | (-) 48710 | -0.010005 |
|
||
| 6 2 3 6 | 11 6 1 1 | 42 119 | (+) 48794 | -0.009942 |
|
||
| 6 2 3 6 | 11 6 1 1 | 42 119 | (-) 48794 | 0.012453 |
|
||
| 6 2 3 6 | 15 6 1 1 | 46 119 | (-) 48798 | 0.005498 |
|
||
| 6 2 3 6 | 13 8 1 1 | 44 121 | (+) 48964 | 0.010983 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.021990 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.014549 |
|
||
| 2 2 7 6 | 1 5 1 1 | 70 118 | (-) 48738 | 0.011502 |
|
||
| 2 2 7 6 | 3 5 1 1 | 72 118 | (-) 48740 | -0.009992 |
|
||
| 2 2 7 6 | 1 6 1 1 | 70 119 | (-) 48822 | 0.011883 |
|
||
| 2 2 7 6 | 2 6 1 1 | 71 119 | (-) 48823 | 0.009411 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.018296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198332
|
||
|
||
|
||
Printed all double excitations greater than 0.005155
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6123181380 16.6620241124
|
||
2 0.6360396281 17.3075186928
|
||
3 0.9692682282 26.3751301595
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.349812470206700
|
||
@@ 5 2 -198.326090980133614
|
||
@@ 5 3 -197.992862380047825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7333 %
|
||
|
||
Double Excitation Contribution : 3.2667 %
|
||
|
||
||T1||/||T2|| : 5.4417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.693595 |
|
||
| 3 7 | 1 1 | 129 | | -0.693595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.036344 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.051397 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.045015 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.051397 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.036344 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.045015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196706
|
||
|
||
Printed all double excitations greater than 0.036148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3578 %
|
||
|
||
Double Excitation Contribution : 3.6422 %
|
||
|
||
||T1||/||T2|| : 5.1436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.690784 |
|
||
| 3 7 | 1 1 | 129 | | 0.690784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.052303 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.042562 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.045425 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.042562 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052303 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.045425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196324
|
||
|
||
Printed all double excitations greater than 0.038169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3713 %
|
||
|
||
Double Excitation Contribution : 3.6287 %
|
||
|
||
||T1||/||T2|| : 5.1534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.962439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | -0.039430 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.053246 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.055190 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.055190 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.054140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.196338
|
||
|
||
Printed all double excitations greater than 0.038098
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5826809000 15.8555538404
|
||
2 0.6020180022 16.3817431596
|
||
3 0.9447629523 25.7083076826
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.379449708275985
|
||
@@ 5 2 -198.360112606011029
|
||
@@ 5 3 -198.017367655920083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3721 % / 0.6357 %
|
||
|
||
||T1||/||T2|| : 9.9111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.696731 |
|
||
| 3 7 | 1 1 | 129 | | 0.696731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.020593 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.020593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3493 % / 0.7547 %
|
||
|
||
||T1||/||T2|| : 9.4647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.700235 |
|
||
| 3 7 | 1 1 | 129 | | 0.700235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.021179 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.021179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.021014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8093 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4335 % / 0.7572 %
|
||
|
||
||T1||/||T2|| : 9.1095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.956551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.022921 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.023749 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.026545 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.023749 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.026545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5339166031 14.5286098244
|
||
2 0.7004536416 19.0603131617
|
||
3 1.0104827808 27.4966351864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.428214005078502
|
||
@@ 6 2 -198.261676966670962
|
||
@@ 6 3 -197.951647827410198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6650 %
|
||
|
||
Double Excitation Contribution : 3.3350 %
|
||
|
||
||T1||/||T2|| : 5.3838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.966991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.037205 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.061145 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050082 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.042365 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.037270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.196637
|
||
|
||
Printed all double excitations greater than 0.036524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4324 %
|
||
|
||
Double Excitation Contribution : 3.5676 %
|
||
|
||
||T1||/||T2|| : 5.1990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.963240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.066177 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.056304 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.043397 |
|
||
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.038528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.196400
|
||
|
||
Printed all double excitations greater than 0.037776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9586 %
|
||
|
||
Double Excitation Contribution : 5.0414 %
|
||
|
||
||T1||/||T2|| : 4.3400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.951286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.061742 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.056559 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.046334 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.064193 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.056452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.194893
|
||
|
||
Printed all double excitations greater than 0.044906
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5202888639 14.1577801770
|
||
2 0.6976155196 18.9830839354
|
||
3 0.9905826972 26.9551263649
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.441841744280509
|
||
@@ 6 2 -198.264515088598699
|
||
@@ 6 3 -197.971547911039721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3599 % / 0.7473 %
|
||
|
||
||T1||/||T2|| : 9.4508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.979978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.027441 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.021577 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.025095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3909 % / 0.8362 %
|
||
|
||
||T1||/||T2|| : 8.9718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.978078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031507 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.025467 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.028434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5654 % / 1.1700 %
|
||
|
||
||T1||/||T2|| : 7.5249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.942453 |
|
||
| 5 2 | 3 1 | 33 | | -0.210107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.029533 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.030558 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.027164 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.030465 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.026792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.198257
|
||
|
||
|
||
Printed all double excitations greater than 0.026347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5339166031 14.5286098244
|
||
2 0.7004536416 19.0603131617
|
||
3 1.0104827808 27.4966351864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.428214005078502
|
||
@@ 7 2 -198.261676966670962
|
||
@@ 7 3 -197.951647827410170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6650 %
|
||
|
||
Double Excitation Contribution : 3.3350 %
|
||
|
||
||T1||/||T2|| : 5.3838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.966991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.037205 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.061145 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.037270 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.042365 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.196637
|
||
|
||
Printed all double excitations greater than 0.036524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4324 %
|
||
|
||
Double Excitation Contribution : 3.5676 %
|
||
|
||
||T1||/||T2|| : 5.1990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.963240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.056304 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.066177 |
|
||
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.038528 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.043397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.196400
|
||
|
||
Printed all double excitations greater than 0.037776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9586 %
|
||
|
||
Double Excitation Contribution : 5.0414 %
|
||
|
||
||T1||/||T2|| : 4.3400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.951286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.061742 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.046334 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.056559 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.056452 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.064193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.194893
|
||
|
||
Printed all double excitations greater than 0.044906
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5202888639 14.1577801770
|
||
2 0.6976155196 18.9830839354
|
||
3 0.9905826972 26.9551263649
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.441841744280481
|
||
@@ 7 2 -198.264515088598671
|
||
@@ 7 3 -197.971547911039721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3599 % / 0.7473 %
|
||
|
||
||T1||/||T2|| : 9.4508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.979978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.021577 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.027441 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.025095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3909 % / 0.8362 %
|
||
|
||
||T1||/||T2|| : 8.9718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.978078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.025467 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.028434 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5654 % / 1.1700 %
|
||
|
||
||T1||/||T2|| : 7.5249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.942453 |
|
||
| 5 3 | 3 1 | 41 | | -0.210107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.029533 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.030558 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.027164 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.026792 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.030465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.198257
|
||
|
||
|
||
Printed all double excitations greater than 0.026347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6123176475 16.6620107651
|
||
2 0.6159010073 16.7595189449
|
||
3 1.2837378060 34.9322826643
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.349812960710153
|
||
@@ 8 2 -198.346229600930030
|
||
@@ 8 3 -197.678392802214773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7333 %
|
||
|
||
Double Excitation Contribution : 3.2667 %
|
||
|
||
||T1||/||T2|| : 5.4417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.693586 |
|
||
| 3 6 | 1 1 | 55 | | 0.693603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.042491 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.038876 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.042493 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.038878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196706
|
||
|
||
Printed all double excitations greater than 0.036148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8261 %
|
||
|
||
Double Excitation Contribution : 3.1739 %
|
||
|
||
||T1||/||T2|| : 5.5233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.693821 |
|
||
| 3 6 | 1 1 | 55 | | -0.693755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.042367 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.037523 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.042372 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.037527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196801
|
||
|
||
Printed all double excitations greater than 0.035631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0756 %
|
||
|
||
Double Excitation Contribution : 4.9244 %
|
||
|
||
||T1||/||T2|| : 4.3940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | 0.687503 |
|
||
| 7 2 | 1 1 | 17 | | 0.687486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | -0.046384 |
|
||
| 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | -0.046384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.195013
|
||
|
||
Printed all double excitations greater than 0.044382
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6020172107 16.3817216209
|
||
2 0.6169212028 16.7872798769
|
||
3 1.2766159729 34.7384877267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.360113397543643
|
||
@@ 8 2 -198.345209405417251
|
||
@@ 8 3 -197.685514635343935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3493 % / 0.7547 %
|
||
|
||
||T1||/||T2|| : 9.4647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700236 |
|
||
| 3 6 | 1 1 | 55 | | 0.700234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.004517 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004517 |
|
||
| 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | 0.007407 |
|
||
| 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | 0.007407 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.006031 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.006031 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.013532 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.013531 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007179 |
|
||
| 1 3 5 2 | 20 2 1 1 | 106 18 | (-) 2537 | -0.007092 |
|
||
| 2 3 6 2 | 8 2 1 1 | 121 18 | (-) 2552 | -0.007092 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007179 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008652 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007030 |
|
||
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004754 |
|
||
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004754 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.005771 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007030 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008652 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.007648 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007648 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008522 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | -0.007198 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | -0.007346 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.008097 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.006381 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.007790 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005601 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006660 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016871 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.008233 |
|
||
| 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | 0.004625 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.006381 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | 0.004470 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.008097 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.005601 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006660 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.007790 |
|
||
| 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004625 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007198 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007346 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | -0.008119 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | -0.008522 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.013608 |
|
||
| 6 4 1 2 | 1 3 1 1 | 1 33 | (+) 15725 | -0.005182 |
|
||
| 6 4 1 2 | 1 3 2 1 | 16 33 | (+) 15740 | 0.007564 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.006412 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | 0.004841 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004831 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006914 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004794 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004887 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005551 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | -0.005429 |
|
||
| 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | 0.004318 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.004452 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.004537 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.006871 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.004619 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.013608 |
|
||
| 7 1 1 2 | 1 11 1 1 | 1 41 | (+) 30109 | -0.005182 |
|
||
| 7 1 1 2 | 1 11 2 1 | 16 41 | (+) 30124 | 0.007564 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.006412 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.004841 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.006914 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004794 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004831 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005551 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | -0.005429 |
|
||
| 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | -0.004318 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.004887 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004537 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004452 |
|
||
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.004619 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.005771 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.013451 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007636 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.008751 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006081 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.009173 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008271 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.012310 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006408 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.006371 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.020441 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008391 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.005758 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006777 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.016871 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018621 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008233 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007676 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.004470 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.013863 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008119 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.007844 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005758 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006777 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020442 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008391 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.013451 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007636 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.013863 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007844 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008751 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006081 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009173 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008271 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012310 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006408 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006371 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018621 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.004203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3692 % / 0.8039 %
|
||
|
||
||T1||/||T2|| : 9.1782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700956 |
|
||
| 3 6 | 1 1 | 55 | | -0.700955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004558 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004558 |
|
||
| 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | -0.007471 |
|
||
| 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | 0.007471 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.006086 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.006086 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.013688 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.013688 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007240 |
|
||
| 1 3 5 2 | 20 2 1 1 | 106 18 | (-) 2537 | 0.007184 |
|
||
| 2 3 6 2 | 8 2 1 1 | 121 18 | (-) 2552 | -0.007184 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007240 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008803 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007130 |
|
||
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004798 |
|
||
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004798 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.005928 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.007130 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008803 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007730 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007730 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008619 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | -0.007565 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | -0.007598 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.009938 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.007789 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.007920 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006499 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006462 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017546 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.008763 |
|
||
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004707 |
|
||
| 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | -0.004658 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007789 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | 0.004515 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.009938 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006499 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006462 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.007920 |
|
||
| 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004658 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007565 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007598 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | -0.008221 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | -0.008619 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.013773 |
|
||
| 6 4 1 2 | 1 3 1 1 | 1 33 | (+) 15725 | 0.005225 |
|
||
| 6 4 1 2 | 1 3 2 1 | 16 33 | (+) 15740 | -0.007648 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.006466 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | 0.004878 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004852 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006996 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004852 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004366 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005608 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | -0.005495 |
|
||
| 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | 0.004366 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.004491 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.004491 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.007117 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.005931 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.013773 |
|
||
| 7 1 1 2 | 1 11 1 1 | 1 41 | (+) 30109 | -0.005225 |
|
||
| 7 1 1 2 | 1 11 2 1 | 16 41 | (+) 30124 | 0.007648 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.006466 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.004878 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.006996 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004852 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004852 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | -0.005609 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | 0.005495 |
|
||
| 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | 0.004366 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | 0.004366 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004491 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004491 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005931 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.005928 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.013630 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007682 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008844 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006136 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009286 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008376 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.012454 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006478 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.006444 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.020805 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008476 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.005808 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006831 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.017545 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.019587 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.008763 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007523 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.004516 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.015780 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.008221 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007963 |
|
||
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004707 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005808 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006831 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020806 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008476 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.013630 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007682 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.015779 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007963 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008843 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006136 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009286 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008376 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012454 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006478 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006443 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019587 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.198823
|
||
|
||
|
||
Printed all double excitations greater than 0.004333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5249 % / 1.1792 %
|
||
|
||
||T1||/||T2|| : 7.5950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | 0.698100 |
|
||
| 7 2 | 1 1 | 17 | | 0.698112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.006445 |
|
||
| 5 4 1 1 | 11 2 1 1 | 11 2 | (-) 154 | -0.008222 |
|
||
| 6 4 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.006445 |
|
||
| 7 4 3 1 | 9 2 1 1 | 80 2 | (+) 223 | 0.005757 |
|
||
| 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | 0.009956 |
|
||
| 1 4 5 1 | 9 2 1 1 | 95 2 | (+) 238 | 0.005756 |
|
||
| 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | 0.009955 |
|
||
| 3 4 7 1 | 11 1 1 1 | 139 1 | (-) 139 | -0.008223 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.005807 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.005808 |
|
||
| 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | -0.010990 |
|
||
| 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | -0.011317 |
|
||
| 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | -0.010989 |
|
||
| 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | -0.011317 |
|
||
| 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | 0.008719 |
|
||
| 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | 0.009994 |
|
||
| 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | 0.008719 |
|
||
| 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | 0.009994 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.021575 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.021850 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.021574 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.021849 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | 0.007038 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | -0.012440 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 34 | (-) 4774 | -0.009745 |
|
||
| 5 2 1 3 | 13 12 1 1 | 13 43 | (-) 6019 | -0.009745 |
|
||
| 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | -0.012439 |
|
||
| 1 2 5 3 | 11 12 1 1 | 97 43 | (-) 6103 | 0.005341 |
|
||
| 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | 0.006505 |
|
||
| 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | 0.006505 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.014758 |
|
||
| 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | 0.007797 |
|
||
| 3 2 7 3 | 11 3 1 1 | 139 34 | (-) 4858 | 0.005341 |
|
||
| 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | -0.009922 |
|
||
| 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | -0.012493 |
|
||
| 5 8 1 5 | 8 8 2 1 | 36 54 | (-) 7615 | -0.005538 |
|
||
| 5 8 1 5 | 23 8 2 1 | 51 54 | (-) 7630 | -0.005538 |
|
||
| 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | -0.009922 |
|
||
| 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | -0.012493 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.005462 |
|
||
| 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | -0.013337 |
|
||
| 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | -0.008306 |
|
||
| 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | -0.009424 |
|
||
| 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | -0.011038 |
|
||
| 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | -0.011632 |
|
||
| 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.020605 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.016496 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | -0.016841 |
|
||
| 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | -0.011037 |
|
||
| 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | 0.005699 |
|
||
| 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | -0.011632 |
|
||
| 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | -0.013337 |
|
||
| 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | 0.005700 |
|
||
| 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | -0.016836 |
|
||
| 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.020610 |
|
||
| 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | -0.009424 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.005461 |
|
||
| 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | -0.011036 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.006666 |
|
||
| 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | 0.007365 |
|
||
| 8 4 3 2 | 8 3 1 1 | 66 33 | (+) 15790 | -0.005675 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.006667 |
|
||
| 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | 0.007364 |
|
||
| 5 1 3 2 | 28 11 1 1 | 66 41 | (+) 30174 | -0.005675 |
|
||
| 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | 0.010359 |
|
||
| 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | -0.008272 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.014757 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | 0.014237 |
|
||
| 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | -0.007796 |
|
||
| 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | 0.006729 |
|
||
| 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | 0.015306 |
|
||
| 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | 0.006925 |
|
||
| 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | -0.008770 |
|
||
| 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | 0.010424 |
|
||
| 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | -0.007407 |
|
||
| 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | 0.009345 |
|
||
| 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | -0.006848 |
|
||
| 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | 0.007520 |
|
||
| 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | 0.020740 |
|
||
| 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | -0.009744 |
|
||
| 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | 0.010358 |
|
||
| 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | -0.008271 |
|
||
| 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | 0.019088 |
|
||
| 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | 0.010710 |
|
||
| 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | -0.008821 |
|
||
| 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | 0.015308 |
|
||
| 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | 0.006925 |
|
||
| 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | -0.008768 |
|
||
| 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | 0.010422 |
|
||
| 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | -0.007406 |
|
||
| 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | 0.009344 |
|
||
| 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | -0.006848 |
|
||
| 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | 0.007520 |
|
||
| 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | 0.019087 |
|
||
| 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | 0.010709 |
|
||
| 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | -0.008821 |
|
||
| 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | 0.014239 |
|
||
| 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | 0.006730 |
|
||
| 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | -0.007037 |
|
||
| 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | 0.020739 |
|
||
| 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | -0.009744 |
|
||
| 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | 0.008307 |
|
||
| 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | 0.011038 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.198289
|
||
|
||
|
||
Printed all double excitations greater than 0.005222
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.9621306082272554
|
||
Iter. 1: Coupled cluster CCSD energy : -198.9583875980075334
|
||
Iter. 2: Coupled cluster CCSD energy : -198.9631198195535831
|
||
Iter. 3: Coupled cluster CCSD energy : -198.9635552383580830
|
||
Iter. 4: Coupled cluster CCSD energy : -198.9635376343327948
|
||
Iter. 5: Coupled cluster CCSD energy : -198.9635557338643821
|
||
Iter. 6: Coupled cluster CCSD energy : -198.9635548295752301
|
||
Iter. 7: Coupled cluster CCSD energy : -198.9635544297599665
|
||
Iter. 8: Coupled cluster CCSD energy : -198.9635543894232512
|
||
Iter. 9: Coupled cluster CCSD energy : -198.9635543569897891
|
||
Iter. 10: Coupled cluster CCSD energy : -198.9635543550910199
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.963554355091
|
||
Final 2-norm of the CC vector function: 2.18027062D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.4297190897
|
||
|
||
Total RSTAR energy: -198.9621306082
|
||
|
||
Total CCSD energy: -198.9635543551
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8003997669 21.7799855784
|
||
2 0.8708319674 23.6965432479
|
||
3 1.0295181772 28.0146146704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.163154588202730
|
||
@@ 1 2 -198.092722387667493
|
||
@@ 1 3 -197.934036177910116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0959 %
|
||
|
||
Double Excitation Contribution : 2.9041 %
|
||
|
||
||T1||/||T2|| : 5.7822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.692128 |
|
||
| 7 7 | 1 1 | 128 | | -0.692128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.035440 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.035440 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.046140 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.046140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.197074
|
||
|
||
Printed all double excitations greater than 0.034083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6362 %
|
||
|
||
Double Excitation Contribution : 3.3638 %
|
||
|
||
||T1||/||T2|| : 5.3599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.676091 |
|
||
| 7 7 | 1 1 | 128 | | 0.676091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.044859 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.067495 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.196607
|
||
|
||
Printed all double excitations greater than 0.036681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6390 %
|
||
|
||
Double Excitation Contribution : 3.3610 %
|
||
|
||
||T1||/||T2|| : 5.3622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.944187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.043070 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.045797 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.045797 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.048838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.196610
|
||
|
||
Printed all double excitations greater than 0.036666
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7623674337 20.7450731473
|
||
2 0.7859910968 21.3879057209
|
||
3 0.9787306774 26.6326165019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.201186921401728
|
||
@@ 1 2 -198.177563258283016
|
||
@@ 1 3 -197.984823677651548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3723 % / 0.4636 %
|
||
|
||
||T1||/||T2|| : 10.8915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.682472 |
|
||
| 7 7 | 1 1 | 128 | | 0.682472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.199162
|
||
|
||
|
||
Printed all double excitations greater than 0.018286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0319 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2515 % / 0.7166 %
|
||
|
||
||T1||/||T2|| : 10.1140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.695433 |
|
||
| 7 7 | 1 1 | 128 | | 0.695433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.036031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.019679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3075 % / 0.7529 %
|
||
|
||
||T1||/||T2|| : 9.6594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.957556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.023756 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.023756 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.027309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020595
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5304457348 14.4341626911
|
||
2 0.8308710239 22.6091506603
|
||
3 1.0334084760 28.1204750850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.433108620330756
|
||
@@ 2 2 -198.132683331190890
|
||
@@ 2 3 -197.930145879139189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6945 %
|
||
|
||
Double Excitation Contribution : 3.3055 %
|
||
|
||
||T1||/||T2|| : 5.4086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.965034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.049637 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.038781 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.043940 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.062938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.196667
|
||
|
||
Printed all double excitations greater than 0.036362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2638 %
|
||
|
||
Double Excitation Contribution : 2.7362 %
|
||
|
||
||T1||/||T2|| : 5.9621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.877224 |
|
||
| 5 6 | 3 1 | 83 | | -0.389729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.034878 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.034364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.197245
|
||
|
||
Printed all double excitations greater than 0.033083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0721 %
|
||
|
||
Double Excitation Contribution : 4.9279 %
|
||
|
||
||T1||/||T2|| : 4.3923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.940083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.046251 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.055684 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.065474 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.060377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.195010
|
||
|
||
Printed all double excitations greater than 0.044398
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5042319421 13.7208491078
|
||
2 0.7761934990 21.1212995237
|
||
3 1.0053174609 27.3560796824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.459322412975411
|
||
@@ 2 2 -198.187360856049168
|
||
@@ 2 3 -197.958236894157380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2871 % / 0.7409 %
|
||
|
||
||T1||/||T2|| : 9.8122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.953482 |
|
||
| 5 6 | 3 1 | 83 | | -0.206373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.023844 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.028768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2224 % / 0.6839 %
|
||
|
||
||T1||/||T2|| : 10.4563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.231186 |
|
||
| 5 6 | 2 1 | 82 | | 0.860637 |
|
||
| 5 6 | 3 1 | 83 | | -0.400205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 15 2 2 | 16 42 | (+) 4772 | -0.003944 |
|
||
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.006157 |
|
||
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.006565 |
|
||
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.004255 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.004058 |
|
||
| 5 1 6 1 | 26 13 1 2 | 106 40 | (+) 4630 | -0.004137 |
|
||
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.006032 |
|
||
| 4 3 3 3 | 3 2 1 1 | 60 71 | (+) 8180 | 0.004137 |
|
||
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.006032 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.003889 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.007083 |
|
||
| 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.004466 |
|
||
| 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.006649 |
|
||
| 2 5 1 5 | 9 15 2 1 | 24 99 | (+) 11392 | 0.005406 |
|
||
| 2 5 1 5 | 9 15 2 1 | 24 99 | (-) 11392 | -0.004541 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.011590 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.016060 |
|
||
| 2 5 1 5 | 5 16 1 1 | 5 100 | (+) 11489 | -0.004804 |
|
||
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.006672 |
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.009179 |
|
||
| 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.004837 |
|
||
| 2 5 1 5 | 14 18 1 1 | 14 102 | (-) 11730 | 0.005052 |
|
||
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.004874 |
|
||
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | -0.004990 |
|
||
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | -0.004465 |
|
||
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | -0.005099 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.007224 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.011818 |
|
||
| 1 5 2 5 | 19 15 1 1 | 49 99 | (-) 11417 | -0.005609 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.005194 |
|
||
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | 0.005093 |
|
||
| 1 5 2 5 | 26 16 1 1 | 56 100 | (+) 11540 | 0.004365 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.003847 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.007003 |
|
||
| 1 5 2 5 | 27 18 1 1 | 57 102 | (-) 11773 | -0.003893 |
|
||
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | 0.005985 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | 0.006006 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | -0.005394 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | 0.004059 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | -0.003969 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | 0.004834 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | -0.005644 |
|
||
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | -0.004111 |
|
||
| 1 5 2 5 | 24 25 1 1 | 54 109 | (-) 12582 | -0.003933 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.008323 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.010907 |
|
||
| 4 5 3 5 | 7 15 1 1 | 64 99 | (-) 11432 | -0.004951 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | 0.005451 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.007535 |
|
||
| 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.007897 |
|
||
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.009919 |
|
||
| 6 5 5 5 | 8 16 1 1 | 73 100 | (+) 11557 | 0.006659 |
|
||
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.009288 |
|
||
| 6 5 5 5 | 10 16 1 1 | 75 100 | (+) 11559 | 0.005631 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.012821 |
|
||
| 5 5 6 5 | 26 15 1 1 | 106 99 | (-) 11474 | 0.005879 |
|
||
| 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.003892 |
|
||
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.007631 |
|
||
| 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.005217 |
|
||
| 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.003810 |
|
||
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.004976 |
|
||
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | -0.004154 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | 0.005992 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | -0.006858 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.003945 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.006300 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | -0.003829 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | 0.004739 |
|
||
| 2 7 1 7 | 5 8 2 1 | 20 135 | (-) 15564 | 0.003933 |
|
||
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005985 |
|
||
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.006463 |
|
||
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.007926 |
|
||
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.004233 |
|
||
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005800 |
|
||
| 8 7 5 5 | 8 11 1 1 | 54 76 | (-) 22826 | -0.006350 |
|
||
| 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.006912 |
|
||
| 6 5 1 1 | 11 11 2 2 | 26 39 | (-) 30650 | 0.006361 |
|
||
| 6 5 1 1 | 12 11 2 2 | 27 39 | (-) 30651 | 0.004345 |
|
||
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007789 |
|
||
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.015573 |
|
||
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.009163 |
|
||
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.010964 |
|
||
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004608 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.004267 |
|
||
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.005393 |
|
||
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | -0.004483 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.005745 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.014872 |
|
||
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008322 |
|
||
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | -0.007721 |
|
||
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.009696 |
|
||
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.008035 |
|
||
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.007104 |
|
||
| 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.003923 |
|
||
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.010242 |
|
||
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.004171 |
|
||
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.006220 |
|
||
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.005008 |
|
||
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.004399 |
|
||
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.009599 |
|
||
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.005357 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.005978 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.007917 |
|
||
| 1 5 6 1 | 17 11 1 2 | 98 39 | (-) 30722 | -0.004105 |
|
||
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.007797 |
|
||
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.004236 |
|
||
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.009602 |
|
||
| 4 5 7 1 | 8 11 1 2 | 116 39 | (-) 30740 | 0.004563 |
|
||
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.004933 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.012298 |
|
||
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.007112 |
|
||
| 6 1 1 5 | 5 20 1 1 | 5 106 | (-) 38401 | -0.004565 |
|
||
| 5 1 2 5 | 10 16 1 1 | 40 102 | (-) 37972 | -0.005962 |
|
||
| 5 1 2 5 | 11 16 1 1 | 41 102 | (-) 37973 | 0.003952 |
|
||
| 5 1 2 5 | 2 21 1 1 | 32 107 | (-) 38544 | 0.004547 |
|
||
| 5 1 2 5 | 21 27 1 1 | 51 113 | (-) 39259 | 0.004175 |
|
||
| 1 1 6 5 | 17 15 1 1 | 98 101 | (-) 37914 | 0.003846 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004301 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.005524 |
|
||
| 8 3 1 5 | 4 10 1 1 | 4 76 | (-) 49108 | -0.004466 |
|
||
| 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.004547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.003808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3806 % / 1.0913 %
|
||
|
||
||T1||/||T2|| : 8.1818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.891318 |
|
||
| 1 2 | 2 1 | 32 | | -0.206440 |
|
||
| 2 1 | 1 2 | 16 | | 0.232054 |
|
||
| 5 6 | 3 1 | 83 | | -0.269635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.025697 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.030184 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.031270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198523
|
||
|
||
|
||
Printed all double excitations greater than 0.024264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5304457348 14.4341626911
|
||
2 0.8308710239 22.6091506603
|
||
3 1.0334084760 28.1204750850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.433108620330785
|
||
@@ 3 2 -198.132683331190890
|
||
@@ 3 3 -197.930145879139218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6945 %
|
||
|
||
Double Excitation Contribution : 3.3055 %
|
||
|
||
||T1||/||T2|| : 5.4086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.965034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.038781 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.043940 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.049637 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.062938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.196667
|
||
|
||
Printed all double excitations greater than 0.036362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2638 %
|
||
|
||
Double Excitation Contribution : 2.7362 %
|
||
|
||
||T1||/||T2|| : 5.9621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.877224 |
|
||
| 5 7 | 3 1 | 91 | | -0.389729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.034878 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.034364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.197245
|
||
|
||
Printed all double excitations greater than 0.033083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0721 %
|
||
|
||
Double Excitation Contribution : 4.9279 %
|
||
|
||
||T1||/||T2|| : 4.3923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.940083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.046251 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.055684 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.065474 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.060377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.195010
|
||
|
||
Printed all double excitations greater than 0.044398
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5042319421 13.7208491078
|
||
2 0.7761934990 21.1212995237
|
||
3 1.0053174609 27.3560796824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.459322412975411
|
||
@@ 3 2 -198.187360856049168
|
||
@@ 3 3 -197.958236894157380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2871 % / 0.7409 %
|
||
|
||
||T1||/||T2|| : 9.8122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.953482 |
|
||
| 5 7 | 3 1 | 91 | | -0.206373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.023844 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.028768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2224 % / 0.6839 %
|
||
|
||
||T1||/||T2|| : 10.4563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.231186 |
|
||
| 5 7 | 2 1 | 90 | | 0.860637 |
|
||
| 5 7 | 3 1 | 91 | | -0.400205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.006565 |
|
||
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.006157 |
|
||
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.004255 |
|
||
| 1 1 3 1 | 16 11 1 2 | 54 38 | (+) 4346 | 0.004137 |
|
||
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.006032 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.004058 |
|
||
| 8 1 6 1 | 2 23 1 2 | 82 50 | (+) 5766 | 0.004137 |
|
||
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.006032 |
|
||
| 5 1 7 1 | 20 24 1 2 | 108 51 | (+) 5908 | -0.003944 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.008323 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.010907 |
|
||
| 3 5 1 5 | 10 25 2 1 | 25 109 | (-) 12553 | -0.004951 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.005194 |
|
||
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | 0.005093 |
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.009179 |
|
||
| 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.004837 |
|
||
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.007003 |
|
||
| 3 5 1 5 | 3 28 2 1 | 18 112 | (-) 12894 | -0.003893 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.007224 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.011818 |
|
||
| 4 5 2 5 | 2 26 1 1 | 32 110 | (+) 12676 | 0.004365 |
|
||
| 1 5 3 5 | 2 25 1 1 | 40 109 | (-) 12568 | -0.005609 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.007535 |
|
||
| 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.007897 |
|
||
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.009919 |
|
||
| 1 5 3 5 | 26 26 1 1 | 64 110 | (+) 12708 | 0.006659 |
|
||
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.009288 |
|
||
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005985 |
|
||
| 7 5 5 5 | 1 26 1 1 | 66 110 | (+) 12710 | 0.005631 |
|
||
| 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.003892 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.003945 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.006300 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.016060 |
|
||
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.006672 |
|
||
| 5 5 7 5 | 16 16 1 1 | 104 100 | (-) 11588 | 0.003933 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.003889 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.007083 |
|
||
| 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.004466 |
|
||
| 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.006649 |
|
||
| 5 5 7 5 | 28 24 1 1 | 116 108 | (+) 12528 | 0.005406 |
|
||
| 5 5 7 5 | 28 24 1 1 | 116 108 | (-) 12528 | -0.004541 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.012821 |
|
||
| 5 5 7 5 | 9 25 1 1 | 97 109 | (-) 12625 | 0.005879 |
|
||
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.007631 |
|
||
| 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.005217 |
|
||
| 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.003810 |
|
||
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.004976 |
|
||
| 5 5 7 5 | 18 27 1 1 | 106 111 | (-) 12866 | 0.005052 |
|
||
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.004874 |
|
||
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | -0.005985 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | 0.004834 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | -0.005644 |
|
||
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | -0.004111 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | 0.006006 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | -0.005394 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | 0.004059 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | -0.003969 |
|
||
| 3 6 1 6 | 15 7 2 1 | 30 119 | (-) 13718 | 0.003933 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | 0.005451 |
|
||
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | -0.006858 |
|
||
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | 0.004739 |
|
||
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | -0.004154 |
|
||
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | -0.004990 |
|
||
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | -0.004465 |
|
||
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | -0.005099 |
|
||
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.007926 |
|
||
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.004233 |
|
||
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005800 |
|
||
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.006463 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.011590 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | (-) 24558 | -0.006350 |
|
||
| 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.003847 |
|
||
| 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.006912 |
|
||
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | -0.005992 |
|
||
| 8 5 5 6 | 7 18 1 1 | 53 98 | (+) 24673 | 0.004804 |
|
||
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | 0.003829 |
|
||
| 7 5 1 1 | 10 21 1 2 | 10 49 | (-) 31794 | 0.006361 |
|
||
| 7 5 1 1 | 11 21 1 2 | 11 49 | (-) 31795 | 0.004345 |
|
||
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007789 |
|
||
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.009696 |
|
||
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.008035 |
|
||
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.007104 |
|
||
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.015573 |
|
||
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.009163 |
|
||
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.010964 |
|
||
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004608 |
|
||
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.005393 |
|
||
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | -0.004483 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.005745 |
|
||
| 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.003923 |
|
||
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.005008 |
|
||
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.004399 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.014872 |
|
||
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008322 |
|
||
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | -0.007721 |
|
||
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.007917 |
|
||
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.007797 |
|
||
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.010242 |
|
||
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.004171 |
|
||
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.006220 |
|
||
| 3 5 5 1 | 1 21 1 2 | 67 49 | (-) 31851 | -0.004105 |
|
||
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.009599 |
|
||
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.004236 |
|
||
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.005357 |
|
||
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.009602 |
|
||
| 1 5 7 1 | 11 21 1 2 | 100 49 | (-) 31884 | 0.004563 |
|
||
| 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.004267 |
|
||
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.004933 |
|
||
| 7 1 1 5 | 9 26 2 1 | 24 112 | (-) 39116 | -0.005962 |
|
||
| 7 1 1 5 | 10 26 2 1 | 25 112 | (-) 39117 | 0.003952 |
|
||
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.005524 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.012298 |
|
||
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.007112 |
|
||
| 1 1 7 5 | 8 25 1 1 | 97 111 | (-) 39073 | 0.003846 |
|
||
| 7 2 1 6 | 1 4 2 1 | 16 117 | (-) 39688 | 0.004547 |
|
||
| 8 2 2 6 | 5 10 1 1 | 35 123 | (-) 40403 | 0.004175 |
|
||
| 1 2 7 6 | 16 2 1 1 | 105 115 | (-) 39545 | -0.004565 |
|
||
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.005978 |
|
||
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004301 |
|
||
| 3 1 6 6 | 2 15 1 1 | 56 96 | (-) 50840 | -0.004466 |
|
||
| 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.004547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.003808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3806 % / 1.0913 %
|
||
|
||
||T1||/||T2|| : 8.1818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.891318 |
|
||
| 1 3 | 2 1 | 40 | | -0.206440 |
|
||
| 3 1 | 1 2 | 16 | | 0.232054 |
|
||
| 5 7 | 3 1 | 91 | | -0.269635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.025697 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.030184 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.031270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198523
|
||
|
||
|
||
Printed all double excitations greater than 0.024264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8004001555 21.7799961540
|
||
2 0.8006052844 21.7855779947
|
||
3 1.1069099809 30.1205527769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.163154199556800
|
||
@@ 4 2 -198.162949070678252
|
||
@@ 4 3 -197.856644374163608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6182 %
|
||
|
||
Double Excitation Contribution : 3.3818 %
|
||
|
||
||T1||/||T2|| : 5.3451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.690423 |
|
||
| 7 6 | 1 1 | 55 | | 0.690424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048446 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.043601 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.048446 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.043601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196589
|
||
|
||
Printed all double excitations greater than 0.036779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8923 %
|
||
|
||
Double Excitation Contribution : 3.1077 %
|
||
|
||
||T1||/||T2|| : 5.5838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.690742 |
|
||
| 7 6 | 1 1 | 55 | | -0.690735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.041391 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.041391 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.041392 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.041391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196868
|
||
|
||
Printed all double excitations greater than 0.035257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9351 %
|
||
|
||
Double Excitation Contribution : 5.0649 %
|
||
|
||
||T1||/||T2|| : 4.3294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.684820 |
|
||
| 3 2 | 1 1 | 17 | | 0.684830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.046604 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.051557 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.046603 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.051557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.194869
|
||
|
||
Printed all double excitations greater than 0.045011
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7859920682 21.3879321543
|
||
2 0.8005344843 21.7836514246
|
||
3 1.0998907649 29.9295501936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.177562286870938
|
||
@@ 4 2 -198.163019870828919
|
||
@@ 4 3 -197.863663590157586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0319 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2515 % / 0.7166 %
|
||
|
||
||T1||/||T2|| : 10.1143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.695433 |
|
||
| 7 6 | 1 1 | 55 | | 0.695433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.004915 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004739 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004959 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004544 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | 0.004915 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004959 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004544 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004739 |
|
||
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004696 |
|
||
| 8 6 6 5 | 3 1 1 1 | 83 66 | (-) 7623 | -0.004078 |
|
||
| 8 6 6 5 | 4 1 1 1 | 84 66 | (-) 7624 | -0.004064 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005168 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005168 |
|
||
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004696 |
|
||
| 7 5 5 6 | 1 11 1 1 | 66 91 | (-) 10506 | 0.004078 |
|
||
| 7 5 5 6 | 1 12 1 1 | 66 92 | (-) 10622 | -0.004064 |
|
||
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | 0.004095 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | 0.006126 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004531 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004531 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.006126 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.010773 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.012704 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006620 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006522 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004217 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005799 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010648 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007598 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008510 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012475 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.005471 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.007101 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019558 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.009275 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005501 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007144 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.016475 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.007639 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.007791 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.005611 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.014285 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | 0.008320 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007660 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005501 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007144 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.019558 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.009275 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.010773 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.012704 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006620 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006522 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.005611 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.014285 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.008320 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007660 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.004217 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005799 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.010648 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007598 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.007639 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008510 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012475 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.005471 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.007101 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.016475 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007791 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.011746 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.012600 |
|
||
| 8 5 1 1 | 4 26 2 2 | 12 54 | (+) 43304 | -0.007242 |
|
||
| 8 5 1 1 | 4 26 2 2 | 12 54 | (-) 43304 | 0.007105 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005653 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.007014 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.006021 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.006199 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005961 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.005557 |
|
||
| 7 5 2 1 | 7 28 1 1 | 23 28 | (+) 41131 | 0.003960 |
|
||
| 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | -0.006815 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006230 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.008449 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.007566 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007914 |
|
||
| 7 5 2 1 | 14 27 1 2 | 30 55 | (-) 43406 | -0.004535 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.011746 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.012600 |
|
||
| 4 5 5 1 | 5 28 1 1 | 51 28 | (+) 41159 | -0.007242 |
|
||
| 4 5 5 1 | 5 28 1 1 | 51 28 | (-) 41159 | 0.007105 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005653 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.007014 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.008449 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | 0.007566 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007914 |
|
||
| 4 5 5 1 | 8 1 1 2 | 54 29 | (-) 41246 | -0.004535 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.005828 |
|
||
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004446 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.006021 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | 0.006199 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005961 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.005557 |
|
||
| 3 5 6 1 | 14 25 1 2 | 68 53 | (+) 43276 | 0.003960 |
|
||
| 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | -0.006815 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006230 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.005828 |
|
||
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.003936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2615 % / 0.8046 %
|
||
|
||
||T1||/||T2|| : 9.6334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.698055 |
|
||
| 7 6 | 1 1 | 55 | | 0.698055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.023146 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4021 % / 1.1478 %
|
||
|
||
||T1||/||T2|| : 7.9700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.694154 |
|
||
| 3 2 | 1 1 | 17 | | 0.694158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005240 |
|
||
| 8 2 6 1 | 2 1 1 1 | 82 1 | (-) 82 | 0.005934 |
|
||
| 8 2 6 1 | 3 1 1 1 | 83 1 | (-) 83 | -0.005882 |
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.020565 |
|
||
| 8 2 6 1 | 3 1 1 2 | 83 16 | (+) 1823 | 0.012389 |
|
||
| 8 2 6 1 | 5 1 1 2 | 85 16 | (+) 1825 | -0.007774 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 3481 | 0.005240 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 4441 | -0.006272 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 4671 | -0.006646 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 4671 | -0.006272 |
|
||
| 8 1 6 2 | 2 9 1 1 | 82 39 | (-) 4490 | -0.005588 |
|
||
| 3 5 1 6 | 1 10 1 1 | 1 90 | (-) 10325 | -0.005934 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.020565 |
|
||
| 3 5 1 6 | 1 11 1 1 | 1 91 | (-) 10441 | 0.005882 |
|
||
| 3 5 1 6 | 1 11 2 1 | 16 91 | (+) 10456 | 0.012388 |
|
||
| 3 5 1 6 | 1 13 2 1 | 16 93 | (+) 10688 | -0.007774 |
|
||
| 4 5 2 6 | 1 10 1 1 | 31 90 | (-) 10355 | 0.005588 |
|
||
| 4 1 1 1 | 5 2 1 2 | 5 29 | (+) 15813 | -0.006368 |
|
||
| 4 1 1 1 | 5 2 1 2 | 5 29 | (-) 15813 | 0.010033 |
|
||
| 4 1 1 1 | 7 2 1 2 | 7 29 | (+) 15815 | 0.004987 |
|
||
| 4 1 1 1 | 7 2 1 2 | 7 29 | (-) 15815 | -0.009131 |
|
||
| 4 1 1 1 | 5 27 1 2 | 5 54 | (-) 17913 | 0.011291 |
|
||
| 4 1 1 1 | 7 27 1 2 | 7 54 | (-) 17915 | 0.006557 |
|
||
| 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.011095 |
|
||
| 3 1 2 1 | 6 27 1 2 | 22 54 | (-) 17930 | 0.006420 |
|
||
| 2 1 3 1 | 1 1 1 2 | 32 28 | (+) 15756 | -0.006403 |
|
||
| 2 1 3 1 | 1 1 1 2 | 32 28 | (-) 15756 | 0.009547 |
|
||
| 2 1 3 1 | 2 1 1 2 | 33 28 | (+) 15757 | -0.005864 |
|
||
| 2 1 3 1 | 2 1 1 2 | 33 28 | (-) 15757 | 0.006539 |
|
||
| 2 1 3 1 | 5 1 1 2 | 36 28 | (+) 15760 | -0.005032 |
|
||
| 2 1 3 1 | 5 1 1 2 | 36 28 | (-) 15760 | 0.006213 |
|
||
| 2 1 3 1 | 2 2 1 2 | 33 29 | (+) 15841 | -0.008060 |
|
||
| 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | 0.020612 |
|
||
| 2 1 3 1 | 3 2 1 2 | 34 29 | (-) 15842 | -0.009621 |
|
||
| 2 1 3 1 | 4 27 1 2 | 35 54 | (+) 17943 | -0.006368 |
|
||
| 2 1 3 1 | 4 27 1 2 | 35 54 | (-) 17943 | 0.010033 |
|
||
| 2 1 3 1 | 6 27 1 2 | 37 54 | (+) 17945 | 0.004987 |
|
||
| 2 1 3 1 | 6 27 1 2 | 37 54 | (-) 17945 | -0.009131 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.014805 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | 0.017747 |
|
||
| 8 1 5 1 | 3 2 1 2 | 49 29 | (+) 15857 | 0.007488 |
|
||
| 8 1 5 1 | 3 2 1 2 | 49 29 | (-) 15857 | -0.007744 |
|
||
| 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.011095 |
|
||
| 7 1 6 1 | 7 1 1 2 | 61 28 | (-) 15785 | 0.006420 |
|
||
| 7 1 6 1 | 8 26 1 2 | 62 53 | (+) 17886 | -0.006403 |
|
||
| 7 1 6 1 | 8 26 1 2 | 62 53 | (-) 17886 | 0.009547 |
|
||
| 7 1 6 1 | 9 26 1 2 | 63 53 | (+) 17887 | -0.005864 |
|
||
| 7 1 6 1 | 9 26 1 2 | 63 53 | (-) 17887 | 0.006539 |
|
||
| 7 1 6 1 | 12 26 1 2 | 66 53 | (+) 17890 | -0.005032 |
|
||
| 7 1 6 1 | 12 26 1 2 | 66 53 | (-) 17890 | 0.006213 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.014805 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | 0.017746 |
|
||
| 7 1 6 1 | 10 27 1 2 | 64 54 | (+) 17972 | 0.007488 |
|
||
| 7 1 6 1 | 10 27 1 2 | 64 54 | (-) 17972 | -0.007744 |
|
||
| 6 1 7 1 | 5 1 1 2 | 74 28 | (-) 15798 | 0.011291 |
|
||
| 6 1 7 1 | 7 1 1 2 | 76 28 | (+) 15800 | -0.006980 |
|
||
| 6 1 7 1 | 7 1 1 2 | 76 28 | (-) 15800 | 0.006557 |
|
||
| 6 1 7 1 | 9 27 1 2 | 78 54 | (+) 17986 | -0.008060 |
|
||
| 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | 0.020612 |
|
||
| 6 1 7 1 | 10 27 1 2 | 79 54 | (-) 17987 | -0.009621 |
|
||
| 2 2 3 2 | 6 3 1 1 | 37 57 | (+) 18197 | 0.006980 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.006699 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.005067 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.006699 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.005067 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.005806 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.005553 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.005189 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.005806 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.005553 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.005189 |
|
||
| 8 1 1 5 | 1 8 1 1 | 1 94 | (-) 46653 | 0.004992 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.024169 |
|
||
| 7 1 2 5 | 9 7 1 1 | 25 93 | (-) 46593 | 0.014355 |
|
||
| 7 1 2 5 | 11 7 1 1 | 27 93 | (-) 46595 | -0.010794 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.021351 |
|
||
| 7 1 2 5 | 9 8 1 1 | 25 94 | (-) 46677 | 0.012775 |
|
||
| 7 1 2 5 | 10 8 1 1 | 26 94 | (-) 46678 | 0.012576 |
|
||
| 7 1 2 5 | 12 8 1 1 | 28 94 | (-) 46680 | -0.005831 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.010882 |
|
||
| 6 1 3 5 | 9 8 1 1 | 40 94 | (+) 46692 | -0.009386 |
|
||
| 6 1 3 5 | 9 8 1 1 | 40 94 | (-) 46692 | 0.010600 |
|
||
| 6 1 3 5 | 10 8 1 1 | 41 94 | (+) 46693 | -0.005490 |
|
||
| 6 1 3 5 | 10 8 1 1 | 41 94 | (-) 46693 | 0.008638 |
|
||
| 4 1 5 5 | 5 7 1 1 | 51 93 | (-) 46619 | 0.011454 |
|
||
| 4 1 5 5 | 6 7 1 1 | 52 93 | (-) 46620 | -0.006466 |
|
||
| 3 1 6 5 | 12 7 1 1 | 66 93 | (-) 46634 | 0.008128 |
|
||
| 2 1 7 5 | 10 6 1 1 | 79 92 | (-) 46563 | 0.005835 |
|
||
| 2 1 7 5 | 11 6 1 1 | 80 92 | (-) 46564 | 0.008178 |
|
||
| 2 1 7 5 | 12 6 1 1 | 81 92 | (-) 46565 | -0.009824 |
|
||
| 2 1 7 5 | 12 7 1 1 | 81 93 | (+) 46649 | -0.006867 |
|
||
| 2 1 7 5 | 12 7 1 1 | 81 93 | (-) 46649 | 0.011194 |
|
||
| 8 2 1 6 | 4 6 2 1 | 12 119 | (-) 48764 | 0.008128 |
|
||
| 8 2 1 6 | 1 7 1 1 | 1 120 | (-) 48837 | 0.012775 |
|
||
| 8 2 1 6 | 2 7 1 1 | 2 120 | (-) 48838 | 0.012576 |
|
||
| 8 2 1 6 | 4 7 1 1 | 4 120 | (-) 48840 | -0.005831 |
|
||
| 7 2 2 6 | 11 6 1 1 | 27 119 | (-) 48779 | 0.011454 |
|
||
| 7 2 2 6 | 12 6 1 1 | 28 119 | (-) 48780 | -0.006466 |
|
||
| 7 2 2 6 | 3 10 1 1 | 19 123 | (+) 49107 | 0.005490 |
|
||
| 6 2 3 6 | 9 5 1 1 | 40 118 | (-) 48708 | 0.005835 |
|
||
| 6 2 3 6 | 10 5 1 1 | 41 118 | (-) 48709 | 0.008178 |
|
||
| 6 2 3 6 | 11 5 1 1 | 42 118 | (-) 48710 | -0.009824 |
|
||
| 6 2 3 6 | 11 6 1 1 | 42 119 | (+) 48794 | -0.006867 |
|
||
| 6 2 3 6 | 11 6 1 1 | 42 119 | (-) 48794 | 0.011194 |
|
||
| 6 2 3 6 | 15 6 1 1 | 46 119 | (-) 48798 | 0.004992 |
|
||
| 6 2 3 6 | 13 8 1 1 | 44 121 | (+) 48964 | 0.009386 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.024169 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.010882 |
|
||
| 2 2 7 6 | 1 5 1 1 | 70 118 | (-) 48738 | 0.014355 |
|
||
| 2 2 7 6 | 3 5 1 1 | 72 118 | (-) 48740 | -0.010794 |
|
||
| 2 2 7 6 | 1 6 1 1 | 70 119 | (-) 48822 | 0.010600 |
|
||
| 2 2 7 6 | 2 6 1 1 | 71 119 | (-) 48823 | 0.008638 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.021351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.004980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6179122035 16.8142463780
|
||
2 0.6455546052 17.5664343895
|
||
3 0.9775952451 26.6017198158
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.345642151572491
|
||
@@ 5 2 -198.317999749931658
|
||
@@ 5 3 -197.985959110006718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7945 %
|
||
|
||
Double Excitation Contribution : 3.2055 %
|
||
|
||
||T1||/||T2|| : 5.4951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.693496 |
|
||
| 3 7 | 1 1 | 129 | | -0.693496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049249 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.047786 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.049249 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.047786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.196768
|
||
|
||
Printed all double excitations greater than 0.035808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5771 %
|
||
|
||
Double Excitation Contribution : 3.4229 %
|
||
|
||
||T1||/||T2|| : 5.3118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.691417 |
|
||
| 3 7 | 1 1 | 129 | | 0.691417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048726 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.046337 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048726 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.046337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196547
|
||
|
||
Printed all double excitations greater than 0.037002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4974 %
|
||
|
||
Double Excitation Contribution : 3.5026 %
|
||
|
||
||T1||/||T2|| : 5.2488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.959715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.055580 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.046225 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.046225 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.196466
|
||
|
||
Printed all double excitations greater than 0.037430
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5866566116 15.9637384571
|
||
2 0.6072824735 16.5249967099
|
||
3 0.9502392792 25.8573261167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.376897743508579
|
||
@@ 5 2 -198.356271881610411
|
||
@@ 5 3 -198.013315075926926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3015 % / 0.6101 %
|
||
|
||
||T1||/||T2|| : 10.4261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.696380 |
|
||
| 3 7 | 1 1 | 129 | | 0.696380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.019917 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.019917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199086
|
||
|
||
|
||
Printed all double excitations greater than 0.019095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2657 % / 0.7318 %
|
||
|
||
||T1||/||T2|| : 9.9623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.700208 |
|
||
| 3 7 | 1 1 | 129 | | 0.700208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.020232 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.020232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.019975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3216 % / 0.7381 %
|
||
|
||
||T1||/||T2|| : 9.6622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.950816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.024373 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.022715 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.022715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020589
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5393538647 14.6765652376
|
||
2 0.7073472515 19.2478978309
|
||
3 1.0206704636 27.7738561370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.424200490385886
|
||
@@ 6 2 -198.256207103574610
|
||
@@ 6 3 -197.942883891482239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6709 %
|
||
|
||
Double Excitation Contribution : 3.3291 %
|
||
|
||
||T1||/||T2|| : 5.3887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.965554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.062539 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.046582 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037403 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.040690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.196643
|
||
|
||
Printed all double excitations greater than 0.036492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5566 %
|
||
|
||
Double Excitation Contribution : 3.4434 %
|
||
|
||
||T1||/||T2|| : 5.2954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.961739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.064780 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.050837 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.040869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.196526
|
||
|
||
Printed all double excitations greater than 0.037113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8770 %
|
||
|
||
Double Excitation Contribution : 5.1230 %
|
||
|
||
||T1||/||T2|| : 4.3035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.944023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.066464 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.068135 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.057580 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.047086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.194810
|
||
|
||
Printed all double excitations greater than 0.045268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5251843607 14.2909934196
|
||
2 0.7037807223 19.1508476334
|
||
3 0.9987682353 27.1778661876
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.438369994407566
|
||
@@ 6 2 -198.259773632816149
|
||
@@ 6 3 -197.964786119783838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2830 % / 0.7351 %
|
||
|
||
||T1||/||T2|| : 9.8603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.978989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.027697 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.024028 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.021510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2963 % / 0.8055 %
|
||
|
||
||T1||/||T2|| : 9.4744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.976713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.030433 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.021249 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.026020 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.021496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3528 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4273 % / 1.2200 %
|
||
|
||
||T1||/||T2|| : 7.7271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.931635 |
|
||
| 5 2 | 2 1 | 32 | | 0.216138 |
|
||
| 5 2 | 3 1 | 33 | | -0.229325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.026815 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.033762 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.033073 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.027774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198346
|
||
|
||
|
||
Printed all double excitations greater than 0.025669
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5393538647 14.6765652376
|
||
2 0.7073472515 19.2478978309
|
||
3 1.0206704636 27.7738561370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.424200490385914
|
||
@@ 7 2 -198.256207103574610
|
||
@@ 7 3 -197.942883891482268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6709 %
|
||
|
||
Double Excitation Contribution : 3.3291 %
|
||
|
||
||T1||/||T2|| : 5.3887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.965554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037403 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.062539 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.040690 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.046582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.196643
|
||
|
||
Printed all double excitations greater than 0.036492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5566 %
|
||
|
||
Double Excitation Contribution : 3.4434 %
|
||
|
||
||T1||/||T2|| : 5.2954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.961739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.050837 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.064780 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.040869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.196526
|
||
|
||
Printed all double excitations greater than 0.037113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8770 %
|
||
|
||
Double Excitation Contribution : 5.1230 %
|
||
|
||
||T1||/||T2|| : 4.3035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.944023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.066464 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.068135 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.047086 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.057580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.194810
|
||
|
||
Printed all double excitations greater than 0.045268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5251843607 14.2909934196
|
||
2 0.7037807223 19.1508476334
|
||
3 0.9987682353 27.1778661876
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.438369994407566
|
||
@@ 7 2 -198.259773632816177
|
||
@@ 7 3 -197.964786119783838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2830 % / 0.7351 %
|
||
|
||
||T1||/||T2|| : 9.8603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.978989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.027697 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.021510 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.024028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2963 % / 0.8055 %
|
||
|
||
||T1||/||T2|| : 9.4744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.976713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.021249 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.026020 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.030433 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.021496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3528 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4273 % / 1.2200 %
|
||
|
||
||T1||/||T2|| : 7.7271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.931635 |
|
||
| 5 3 | 2 1 | 40 | | 0.216138 |
|
||
| 5 3 | 3 1 | 41 | | -0.229325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.026815 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.033762 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.033073 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.027774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198346
|
||
|
||
|
||
Printed all double excitations greater than 0.025669
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6179126070 16.8142573563
|
||
2 0.6217741967 16.9193365586
|
||
3 1.2911779465 35.1347391868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.345641748127861
|
||
@@ 8 2 -198.341780158377532
|
||
@@ 8 3 -197.672376408548587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7945 %
|
||
|
||
Double Excitation Contribution : 3.2055 %
|
||
|
||
||T1||/||T2|| : 5.4952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.693495 |
|
||
| 3 6 | 1 1 | 55 | | 0.693495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.042715 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.036603 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.042715 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.036603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.196768
|
||
|
||
Printed all double excitations greater than 0.035808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9280 %
|
||
|
||
Double Excitation Contribution : 3.0720 %
|
||
|
||
||T1||/||T2|| : 5.6171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.693826 |
|
||
| 3 6 | 1 1 | 55 | | -0.693826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.042316 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.035208 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.042316 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.035208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196904
|
||
|
||
Printed all double excitations greater than 0.035054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9626 %
|
||
|
||
Double Excitation Contribution : 5.0374 %
|
||
|
||
||T1||/||T2|| : 4.3418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | 0.686627 |
|
||
| 7 2 | 1 1 | 17 | | 0.686618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.046387 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.046387 |
|
||
| 1 7 5 6 | 23 13 1 1 | 109 67 | 9547 | -0.047426 |
|
||
| 1 6 5 7 | 11 7 1 1 | 97 76 | 10822 | -0.047426 |
|
||
| 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | -0.045086 |
|
||
| 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | -0.045087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194897
|
||
|
||
Printed all double excitations greater than 0.044889
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6072838297 16.5250336142
|
||
2 0.6226274798 16.9425555733
|
||
3 1.2837320350 34.9321256269
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.356270525399140
|
||
@@ 8 2 -198.340926875263477
|
||
@@ 8 3 -197.679822320094274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2657 % / 0.7318 %
|
||
|
||
||T1||/||T2|| : 9.9625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700208 |
|
||
| 3 6 | 1 1 | 55 | | 0.700208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.020532 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.019975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2829 % / 0.7774 %
|
||
|
||
||T1||/||T2|| : 9.6603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.701005 |
|
||
| 3 6 | 1 1 | 55 | | -0.701005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.020696 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3995 % / 1.2174 %
|
||
|
||
||T1||/||T2|| : 7.8007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | 0.697890 |
|
||
| 7 2 | 1 1 | 17 | | 0.697897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.005621 |
|
||
| 5 4 1 1 | 11 2 1 1 | 11 2 | (-) 154 | -0.007820 |
|
||
| 6 4 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.005621 |
|
||
| 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | 0.009543 |
|
||
| 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | 0.009543 |
|
||
| 3 4 7 1 | 11 1 1 1 | 139 1 | (-) 139 | -0.007820 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.005682 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.005682 |
|
||
| 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | -0.012298 |
|
||
| 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | -0.014025 |
|
||
| 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | -0.012298 |
|
||
| 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | -0.014025 |
|
||
| 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | 0.007788 |
|
||
| 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | 0.010758 |
|
||
| 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | 0.007788 |
|
||
| 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | 0.010758 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.020298 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.023818 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.020298 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.023817 |
|
||
| 1 3 5 2 | 20 2 1 1 | 106 18 | (-) 2537 | 0.005275 |
|
||
| 2 3 6 2 | 8 2 1 1 | 121 18 | (-) 2552 | 0.005275 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | 0.009211 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | -0.009067 |
|
||
| 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | -0.009067 |
|
||
| 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | 0.006323 |
|
||
| 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | 0.006324 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.011137 |
|
||
| 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | 0.006197 |
|
||
| 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | -0.006573 |
|
||
| 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | -0.011192 |
|
||
| 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | -0.006573 |
|
||
| 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | -0.011192 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.005593 |
|
||
| 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | -0.012561 |
|
||
| 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | -0.005943 |
|
||
| 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | -0.009154 |
|
||
| 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | -0.009229 |
|
||
| 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | -0.010317 |
|
||
| 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.024530 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.010611 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | -0.016663 |
|
||
| 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | -0.012902 |
|
||
| 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | 0.005703 |
|
||
| 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | -0.010317 |
|
||
| 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | -0.012561 |
|
||
| 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | 0.005703 |
|
||
| 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | -0.016663 |
|
||
| 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.024530 |
|
||
| 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | -0.009154 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.005593 |
|
||
| 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | -0.012902 |
|
||
| 5 3 2 1 | 1 1 1 1 | 31 1 | (-) 12043 | -0.005172 |
|
||
| 1 3 6 1 | 9 1 1 1 | 90 1 | (-) 12102 | 0.006059 |
|
||
| 1 3 6 1 | 10 1 1 1 | 91 1 | (-) 12103 | -0.006006 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.006371 |
|
||
| 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | 0.007168 |
|
||
| 8 4 3 2 | 8 3 1 1 | 66 33 | (+) 15790 | -0.005883 |
|
||
| 5 2 3 1 | 20 1 1 1 | 58 1 | (-) 25526 | -0.005172 |
|
||
| 4 2 6 1 | 1 1 1 1 | 82 1 | (-) 25550 | 0.006059 |
|
||
| 4 2 6 1 | 2 1 1 1 | 83 1 | (-) 25551 | -0.006006 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.006371 |
|
||
| 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | 0.007168 |
|
||
| 5 1 3 2 | 28 11 1 1 | 66 41 | (+) 30174 | -0.005883 |
|
||
| 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | 0.011453 |
|
||
| 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | -0.010102 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.011137 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | 0.011940 |
|
||
| 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | -0.006197 |
|
||
| 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | 0.005766 |
|
||
| 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | 0.012356 |
|
||
| 7 1 2 1 | 5 27 1 2 | 21 54 | (-) 43397 | -0.005881 |
|
||
| 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | 0.006108 |
|
||
| 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | -0.007733 |
|
||
| 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | 0.009603 |
|
||
| 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | -0.006175 |
|
||
| 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | 0.008460 |
|
||
| 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | -0.005869 |
|
||
| 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | 0.006975 |
|
||
| 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | 0.020312 |
|
||
| 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | -0.010232 |
|
||
| 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | 0.011453 |
|
||
| 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | -0.010102 |
|
||
| 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | 0.017302 |
|
||
| 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | 0.008597 |
|
||
| 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | -0.008423 |
|
||
| 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | 0.012356 |
|
||
| 3 1 6 1 | 6 1 1 2 | 60 28 | (-) 41252 | -0.005881 |
|
||
| 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | 0.006108 |
|
||
| 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | -0.007733 |
|
||
| 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | 0.009603 |
|
||
| 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | -0.006175 |
|
||
| 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | 0.008460 |
|
||
| 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | -0.005869 |
|
||
| 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | 0.006975 |
|
||
| 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | 0.017302 |
|
||
| 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | 0.008597 |
|
||
| 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | -0.008423 |
|
||
| 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | 0.011940 |
|
||
| 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | 0.005766 |
|
||
| 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | -0.009211 |
|
||
| 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | 0.020312 |
|
||
| 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | -0.010232 |
|
||
| 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | 0.005943 |
|
||
| 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | 0.009229 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.010611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.005086
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.9635543550910199
|
||
Iter. 1: Coupled cluster CC3 energy : -198.9767591737522423
|
||
Iter. 2: Coupled cluster CC3 energy : -198.9764949791327808
|
||
Iter. 3: Coupled cluster CC3 energy : -198.9766457503819481
|
||
Iter. 4: Coupled cluster CC3 energy : -198.9766743304150225
|
||
Iter. 5: Coupled cluster CC3 energy : -198.9766691391466509
|
||
Iter. 6: Coupled cluster CC3 energy : -198.9766691779009307
|
||
Iter. 7: Coupled cluster CC3 energy : -198.9766693192126183
|
||
Iter. 8: Coupled cluster CC3 energy : -198.9766692889552075
|
||
Iter. 9: Coupled cluster CC3 energy : -198.9766692881203767
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.976669288120
|
||
Final 2-norm of the CC vector function: 1.44763065D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.4297190897
|
||
|
||
Total RSTAR energy: -198.9635543551
|
||
|
||
Total CC3 energy: -198.9766692881
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.029518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8022212891 21.8295517194
|
||
2 0.8717976253 23.7228201353
|
||
3 1.0287732834 27.9943450801
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.174447999008038
|
||
@@ 1 2 -198.104871662821495
|
||
@@ 1 3 -197.947896004699288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3345 %
|
||
|
||
Double Excitation Contribution : 3.6655 %
|
||
|
||
||T1||/||T2|| : 5.1265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.689341 |
|
||
| 7 7 | 1 1 | 128 | | -0.689341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040845 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040845 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.056396 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.056396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.196300
|
||
|
||
Printed all double excitations greater than 0.038291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4436 %
|
||
|
||
Double Excitation Contribution : 4.5564 %
|
||
|
||
||T1||/||T2|| : 4.5768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.671866 |
|
||
| 7 7 | 1 1 | 128 | | 0.671866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.056563 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.089279 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.056563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.195390
|
||
|
||
Printed all double excitations greater than 0.042691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4822 %
|
||
|
||
Double Excitation Contribution : 4.5178 %
|
||
|
||
||T1||/||T2|| : 4.5972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.938620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049718 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.059389 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.059389 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.053667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.195430
|
||
|
||
Printed all double excitations greater than 0.042510
|
||
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= 1.028773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.802219 21.829502
|
||
2 0.871795 23.722744
|
||
3 1.028772 27.994298
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.947897728158239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3345 %
|
||
|
||
Double Excitation Contribution : 3.6655 %
|
||
|
||
||T1||/||T2|| : 5.1265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.689341 |
|
||
| 7 7 | 1 1 | 128 | | -0.689341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040845 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040845 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.056396 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.056396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.196300
|
||
|
||
Printed all double excitations greater than 0.038291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4436 %
|
||
|
||
Double Excitation Contribution : 4.5564 %
|
||
|
||
||T1||/||T2|| : 4.5768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.671867 |
|
||
| 7 7 | 1 1 | 128 | | 0.671867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.056563 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.089279 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.056563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.195390
|
||
|
||
Printed all double excitations greater than 0.042691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4822 %
|
||
|
||
Double Excitation Contribution : 4.5178 %
|
||
|
||
||T1||/||T2|| : 4.5972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.938620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049718 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.059389 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.059389 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.053667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.195430
|
||
|
||
Printed all double excitations greater than 0.042510
|
||
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= 0.871795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.802018 21.824020
|
||
2 0.871491 23.714486
|
||
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= 0.871491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.802017 21.824001
|
||
2 0.871490 23.714458
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.105178949783834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3700 %
|
||
|
||
Double Excitation Contribution : 3.6300 %
|
||
|
||
||T1||/||T2|| : 5.1525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.689475 |
|
||
| 7 7 | 1 1 | 128 | | -0.689475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040576 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040576 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.055853 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.055853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196336
|
||
|
||
Printed all double excitations greater than 0.038105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5068 %
|
||
|
||
Double Excitation Contribution : 4.4932 %
|
||
|
||
||T1||/||T2|| : 4.6104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.672178 |
|
||
| 7 7 | 1 1 | 128 | | 0.672178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.055907 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.087983 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.055907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.195455
|
||
|
||
Printed all double excitations greater than 0.042394
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.802017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.801934 21.821734
|
||
|
||
Converged root to diff. 0.000083 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.174735292393478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3844 %
|
||
|
||
Double Excitation Contribution : 3.6156 %
|
||
|
||
||T1||/||T2|| : 5.1632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.689529 |
|
||
| 7 7 | 1 1 | 128 | | -0.689529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040467 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040467 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.055637 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.055637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.196351
|
||
|
||
Printed all double excitations greater than 0.038029
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.978731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7657806461 20.8379513820
|
||
2 0.7885452431 21.4574075765
|
||
3 0.9795509551 26.6549373920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.210888642003709
|
||
@@ 1 2 -198.188124045037938
|
||
@@ 1 3 -197.997118333039140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5041 % / 0.5560 %
|
||
|
||
||T1||/||T2|| : 9.6606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.681858 |
|
||
| 7 7 | 1 1 | 128 | | 0.681858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.038207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3176 % / 0.9220 %
|
||
|
||
||T1||/||T2|| : 8.9258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.694428 |
|
||
| 7 7 | 1 1 | 128 | | 0.694428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.045547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4132 % / 0.9748 %
|
||
|
||
||T1||/||T2|| : 8.4289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.956923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.030145 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.030145 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.030499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.198607
|
||
|
||
|
||
Printed all double excitations greater than 0.023563
|
||
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= 0.979551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765783 20.838026
|
||
2 0.788548 21.457484
|
||
3 0.979554 26.655012
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.997115589307981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5041 % / 0.5560 %
|
||
|
||
||T1||/||T2|| : 9.6606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.681858 |
|
||
| 7 7 | 1 1 | 128 | | 0.681858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.038207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3176 % / 0.9220 %
|
||
|
||
||T1||/||T2|| : 8.9258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.694428 |
|
||
| 7 7 | 1 1 | 128 | | 0.694428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.045547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4132 % / 0.9748 %
|
||
|
||
||T1||/||T2|| : 8.4289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.956923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.030145 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.030145 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.030499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.198607
|
||
|
||
|
||
Printed all double excitations greater than 0.023563
|
||
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= 0.788548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765460 20.829236
|
||
2 0.788263 21.449733
|
||
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= 0.788263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765460 20.829213
|
||
2 0.788262 21.449710
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.188406940854662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4959 % / 0.5517 %
|
||
|
||
||T1||/||T2|| : 9.7187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.681909 |
|
||
| 7 7 | 1 1 | 128 | | 0.681909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198950
|
||
|
||
|
||
Printed all double excitations greater than 0.020471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3142 % / 0.9102 %
|
||
|
||
||T1||/||T2|| : 8.9818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.694490 |
|
||
| 7 7 | 1 1 | 128 | | 0.694490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.044938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022131
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.765460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765429 20.828384
|
||
|
||
Converged root to diff. 0.000030 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.211240223178606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4952 % / 0.5511 %
|
||
|
||
||T1||/||T2|| : 9.7251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.681914 |
|
||
| 7 7 | 1 1 | 128 | | 0.681914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020457
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.033408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5324101995 14.4876184947
|
||
2 0.8299720432 22.5846881512
|
||
3 1.0309962863 28.0548360660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.444259088663699
|
||
@@ 2 2 -198.146697244914208
|
||
@@ 2 3 -197.945673001805545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6037 %
|
||
|
||
Double Excitation Contribution : 4.3963 %
|
||
|
||
||T1||/||T2|| : 4.6633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.959116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.042529 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.066707 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.047231 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051240 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.080467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.195554
|
||
|
||
Printed all double excitations greater than 0.041935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6551 %
|
||
|
||
Double Excitation Contribution : 3.3449 %
|
||
|
||
||T1||/||T2|| : 5.3755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.873818 |
|
||
| 5 6 | 3 1 | 83 | | -0.389666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.037659 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.047937 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.037357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.196627
|
||
|
||
Printed all double excitations greater than 0.036578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7583 %
|
||
|
||
Double Excitation Contribution : 7.2417 %
|
||
|
||
||T1||/||T2|| : 3.5790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.930795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.069772 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | -0.058273 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.077043 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.094638 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.079813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.192622
|
||
|
||
Printed all double excitations greater than 0.053821
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.030996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532404 14.487437
|
||
2 0.829973 22.584708
|
||
3 1.030994 28.054770
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.945675445696764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6037 %
|
||
|
||
Double Excitation Contribution : 4.3963 %
|
||
|
||
||T1||/||T2|| : 4.6633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.959117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.042529 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.066707 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.047231 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051240 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.080467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.195554
|
||
|
||
Printed all double excitations greater than 0.041935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6551 %
|
||
|
||
Double Excitation Contribution : 3.3449 %
|
||
|
||
||T1||/||T2|| : 5.3755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.873819 |
|
||
| 5 6 | 3 1 | 83 | | -0.389668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.037658 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.047936 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.037357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.196627
|
||
|
||
Printed all double excitations greater than 0.036578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7583 %
|
||
|
||
Double Excitation Contribution : 7.2417 %
|
||
|
||
||T1||/||T2|| : 3.5790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.930795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.069772 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | -0.058273 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.077043 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.094638 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.079813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.192622
|
||
|
||
Printed all double excitations greater than 0.053821
|
||
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= 0.829973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532054 14.477926
|
||
2 0.830104 22.588289
|
||
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= 0.830104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532054 14.477934
|
||
2 0.830104 22.588288
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.146564940625893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6815 %
|
||
|
||
Double Excitation Contribution : 4.3185 %
|
||
|
||
||T1||/||T2|| : 4.7070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.959581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.041910 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.065328 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.046631 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050798 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.079109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.195634
|
||
|
||
Printed all double excitations greater than 0.041562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6911 %
|
||
|
||
Double Excitation Contribution : 3.3089 %
|
||
|
||
||T1||/||T2|| : 5.4057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.874132 |
|
||
| 5 6 | 3 1 | 83 | | -0.389614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.036649 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.046878 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.037290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.196663
|
||
|
||
Printed all double excitations greater than 0.036381
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.532054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531638 14.466595
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.531638
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531637 14.466572
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.445032525147667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7759 %
|
||
|
||
Double Excitation Contribution : 4.2241 %
|
||
|
||
||T1||/||T2|| : 4.7617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.960150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.041155 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.063674 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.045890 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050244 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.077468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.195730
|
||
|
||
Printed all double excitations greater than 0.041105
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.005317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5067471537 13.7892914962
|
||
2 0.7754789085 21.1018545246
|
||
3 1.0034262241 27.3046165100
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.469922134437809
|
||
@@ 2 2 -198.201190379668020
|
||
@@ 2 3 -197.973243064032147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3884 % / 0.9809 %
|
||
|
||
||T1||/||T2|| : 8.4870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.950735 |
|
||
| 5 6 | 3 1 | 83 | | -0.208939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027601 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.031723 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.037053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2830 % / 0.8567 %
|
||
|
||
||T1||/||T2|| : 9.3134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.234130 |
|
||
| 5 6 | 2 1 | 82 | | 0.858243 |
|
||
| 5 6 | 3 1 | 83 | | -0.400669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.022964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6003 % / 1.7908 %
|
||
|
||
||T1||/||T2|| : 6.3892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.896508 |
|
||
| 1 2 | 2 1 | 32 | | -0.204171 |
|
||
| 2 1 | 1 2 | 16 | | 0.212833 |
|
||
| 5 6 | 3 1 | 83 | | -0.254878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.033273 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.035832 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.057865 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.033477 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.040282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.197594
|
||
|
||
|
||
Printed all double excitations greater than 0.030926
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.003426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506739 13.789063
|
||
2 0.775477 21.101810
|
||
3 1.003420 27.304434
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.973249784886292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3884 % / 0.9809 %
|
||
|
||
||T1||/||T2|| : 8.4870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.950738 |
|
||
| 5 6 | 3 1 | 83 | | -0.208934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027601 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.031723 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.037053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2830 % / 0.8567 %
|
||
|
||
||T1||/||T2|| : 9.3134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.234113 |
|
||
| 5 6 | 2 1 | 82 | | 0.858246 |
|
||
| 5 6 | 3 1 | 83 | | -0.400673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.022964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6003 % / 1.7908 %
|
||
|
||
||T1||/||T2|| : 6.3892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.896509 |
|
||
| 1 2 | 2 1 | 32 | | -0.204170 |
|
||
| 2 1 | 1 2 | 16 | | 0.212833 |
|
||
| 5 6 | 3 1 | 83 | | -0.254878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.033273 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.035832 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.057865 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.033477 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.040282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.197594
|
||
|
||
|
||
Printed all double excitations greater than 0.030926
|
||
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= 0.775477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506352 13.778546
|
||
2 0.775587 21.104785
|
||
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= 0.775587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506353 13.778557
|
||
2 0.775587 21.104787
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.201082617258493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3804 % / 0.9622 %
|
||
|
||
||T1||/||T2|| : 8.5720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.951064 |
|
||
| 5 6 | 3 1 | 83 | | -0.208538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.026907 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.031033 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.036348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.198653
|
||
|
||
|
||
Printed all double excitations greater than 0.023175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2786 % / 0.8453 %
|
||
|
||
||T1||/||T2|| : 9.3795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.233217 |
|
||
| 5 6 | 2 1 | 82 | | 0.858580 |
|
||
| 5 6 | 3 1 | 83 | | -0.400709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.022322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198873
|
||
|
||
|
||
Printed all double excitations greater than 0.021203
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.506353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505980 13.768428
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505979 13.768396
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.470690042015690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3726 % / 0.9439 %
|
||
|
||
||T1||/||T2|| : 8.6577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.951362 |
|
||
| 5 6 | 3 1 | 83 | | -0.208171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.026235 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.030358 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.035653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198679
|
||
|
||
|
||
Printed all double excitations greater than 0.022948
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.033408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5324101995 14.4876184947
|
||
2 0.8299720432 22.5846881512
|
||
3 1.0309962863 28.0548360660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.444259088663699
|
||
@@ 3 2 -198.146697244914208
|
||
@@ 3 3 -197.945673001805545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6037 %
|
||
|
||
Double Excitation Contribution : 4.3963 %
|
||
|
||
||T1||/||T2|| : 4.6633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.959116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.047231 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051240 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.066707 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.042529 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.080467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.195554
|
||
|
||
Printed all double excitations greater than 0.041935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6551 %
|
||
|
||
Double Excitation Contribution : 3.3449 %
|
||
|
||
||T1||/||T2|| : 5.3755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.873818 |
|
||
| 5 7 | 3 1 | 91 | | -0.389666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.037659 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.047937 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.037357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.196627
|
||
|
||
Printed all double excitations greater than 0.036578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7583 %
|
||
|
||
Double Excitation Contribution : 7.2417 %
|
||
|
||
||T1||/||T2|| : 3.5790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.930795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | -0.058273 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.069772 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.079813 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.077043 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.094638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.192622
|
||
|
||
Printed all double excitations greater than 0.053821
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.030996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532404 14.487437
|
||
2 0.829973 22.584708
|
||
3 1.030994 28.054770
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.945675445696764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6037 %
|
||
|
||
Double Excitation Contribution : 4.3963 %
|
||
|
||
||T1||/||T2|| : 4.6633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.959117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.047231 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051240 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.066707 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.042529 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.080467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.195554
|
||
|
||
Printed all double excitations greater than 0.041935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6551 %
|
||
|
||
Double Excitation Contribution : 3.3449 %
|
||
|
||
||T1||/||T2|| : 5.3755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.873819 |
|
||
| 5 7 | 3 1 | 91 | | -0.389668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.037658 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.047936 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.037357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.196627
|
||
|
||
Printed all double excitations greater than 0.036578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7583 %
|
||
|
||
Double Excitation Contribution : 7.2417 %
|
||
|
||
||T1||/||T2|| : 3.5790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.930795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | -0.058273 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.069772 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.079813 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.077043 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.094638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.192622
|
||
|
||
Printed all double excitations greater than 0.053821
|
||
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= 0.829973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532054 14.477926
|
||
2 0.830104 22.588289
|
||
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= 0.830104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532054 14.477934
|
||
2 0.830104 22.588288
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.146564940625893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6815 %
|
||
|
||
Double Excitation Contribution : 4.3185 %
|
||
|
||
||T1||/||T2|| : 4.7070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.959581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.046631 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050798 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.065328 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.041910 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.079109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.195634
|
||
|
||
Printed all double excitations greater than 0.041562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6911 %
|
||
|
||
Double Excitation Contribution : 3.3089 %
|
||
|
||
||T1||/||T2|| : 5.4057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.874132 |
|
||
| 5 7 | 3 1 | 91 | | -0.389614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.036649 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.046878 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.037290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.196663
|
||
|
||
Printed all double excitations greater than 0.036381
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.532054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531638 14.466595
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.531638
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531637 14.466572
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.445032525147667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7759 %
|
||
|
||
Double Excitation Contribution : 4.2241 %
|
||
|
||
||T1||/||T2|| : 4.7617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.960150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.045890 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050244 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.063674 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.041155 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.077468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.195730
|
||
|
||
Printed all double excitations greater than 0.041105
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.005317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5067471537 13.7892914962
|
||
2 0.7754789085 21.1018545246
|
||
3 1.0034262241 27.3046165100
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.469922134437809
|
||
@@ 3 2 -198.201190379668020
|
||
@@ 3 3 -197.973243064032147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3884 % / 0.9809 %
|
||
|
||
||T1||/||T2|| : 8.4870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.950735 |
|
||
| 5 7 | 3 1 | 91 | | -0.208939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.031723 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.037053 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2830 % / 0.8567 %
|
||
|
||
||T1||/||T2|| : 9.3134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.234130 |
|
||
| 5 7 | 2 1 | 90 | | 0.858243 |
|
||
| 5 7 | 3 1 | 91 | | -0.400669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.022964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6003 % / 1.7908 %
|
||
|
||
||T1||/||T2|| : 6.3892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.896508 |
|
||
| 1 3 | 2 1 | 40 | | -0.204171 |
|
||
| 3 1 | 1 2 | 16 | | 0.212833 |
|
||
| 5 7 | 3 1 | 91 | | -0.254878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.033273 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.040282 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.035832 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.057865 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.033477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.197594
|
||
|
||
|
||
Printed all double excitations greater than 0.030926
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.003426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506739 13.789063
|
||
2 0.775477 21.101810
|
||
3 1.003420 27.304434
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.973249784886292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3884 % / 0.9809 %
|
||
|
||
||T1||/||T2|| : 8.4870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.950738 |
|
||
| 5 7 | 3 1 | 91 | | -0.208934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.031723 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.037053 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2830 % / 0.8567 %
|
||
|
||
||T1||/||T2|| : 9.3134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.234113 |
|
||
| 5 7 | 2 1 | 90 | | 0.858246 |
|
||
| 5 7 | 3 1 | 91 | | -0.400673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.022964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6003 % / 1.7908 %
|
||
|
||
||T1||/||T2|| : 6.3892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.896509 |
|
||
| 1 3 | 2 1 | 40 | | -0.204170 |
|
||
| 3 1 | 1 2 | 16 | | 0.212833 |
|
||
| 5 7 | 3 1 | 91 | | -0.254878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.033273 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.040282 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.035832 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.057865 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.033477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.197594
|
||
|
||
|
||
Printed all double excitations greater than 0.030926
|
||
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= 0.775477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506352 13.778546
|
||
2 0.775587 21.104785
|
||
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= 0.775587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506353 13.778557
|
||
2 0.775587 21.104787
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.201082617258493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3804 % / 0.9622 %
|
||
|
||
||T1||/||T2|| : 8.5720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.951064 |
|
||
| 5 7 | 3 1 | 91 | | -0.208538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.031033 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.036348 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.026907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.198653
|
||
|
||
|
||
Printed all double excitations greater than 0.023175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2786 % / 0.8453 %
|
||
|
||
||T1||/||T2|| : 9.3795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.233217 |
|
||
| 5 7 | 2 1 | 90 | | 0.858580 |
|
||
| 5 7 | 3 1 | 91 | | -0.400709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.022322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198873
|
||
|
||
|
||
Printed all double excitations greater than 0.021203
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.506353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505980 13.768428
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505979 13.768396
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.470690042015690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3726 % / 0.9439 %
|
||
|
||
||T1||/||T2|| : 8.6577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.951362 |
|
||
| 5 7 | 3 1 | 91 | | -0.208171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.030358 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.035653 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.026235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198679
|
||
|
||
|
||
Printed all double excitations greater than 0.022948
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.106910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8023308105 21.8325319481
|
||
2 0.8029289009 21.8488068168
|
||
3 1.1043625139 30.0512326733
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.174338477618704
|
||
@@ 4 2 -198.173740387179407
|
||
@@ 4 3 -197.872306774202428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6234 %
|
||
|
||
Double Excitation Contribution : 4.3766 %
|
||
|
||
||T1||/||T2|| : 4.6743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.686793 |
|
||
| 7 6 | 1 1 | 55 | | 0.686793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.058755 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.054221 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.058755 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.054221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195574
|
||
|
||
Printed all double excitations greater than 0.041840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9760 %
|
||
|
||
Double Excitation Contribution : 4.0240 %
|
||
|
||
||T1||/||T2|| : 4.8837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.687412 |
|
||
| 7 6 | 1 1 | 55 | | -0.687412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.051898 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051898 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.051898 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.051898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195935
|
||
|
||
Printed all double excitations greater than 0.040120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1778 %
|
||
|
||
Double Excitation Contribution : 8.8222 %
|
||
|
||
||T1||/||T2|| : 3.2148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.671144 |
|
||
| 3 2 | 1 1 | 17 | | 0.671146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.078617 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.082398 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.080679 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.080678 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.082398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.190974
|
||
|
||
Printed all double excitations greater than 0.059404
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.104363
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.802326 21.832392
|
||
2 0.802923 21.848655
|
||
3 1.104363 30.051240
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.872306503982315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6234 %
|
||
|
||
Double Excitation Contribution : 4.3766 %
|
||
|
||
||T1||/||T2|| : 4.6743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.686793 |
|
||
| 7 6 | 1 1 | 55 | | 0.686793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.058755 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.054221 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.058755 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.054221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195574
|
||
|
||
Printed all double excitations greater than 0.041840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9760 %
|
||
|
||
Double Excitation Contribution : 4.0240 %
|
||
|
||
||T1||/||T2|| : 4.8837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.687412 |
|
||
| 7 6 | 1 1 | 55 | | -0.687412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.051898 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051898 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.051898 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.051898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195935
|
||
|
||
Printed all double excitations greater than 0.040120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1778 %
|
||
|
||
Double Excitation Contribution : 8.8222 %
|
||
|
||
||T1||/||T2|| : 3.2148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.671144 |
|
||
| 3 2 | 1 1 | 17 | | 0.671146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.078617 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.082398 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.080679 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.080679 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.082398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.190974
|
||
|
||
Printed all double excitations greater than 0.059404
|
||
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= 0.802923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.801936 21.821800
|
||
2 0.802488 21.836819
|
||
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= 0.802488
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.801936 21.821780
|
||
2 0.802488 21.836798
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.174181706841836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7156 %
|
||
|
||
Double Excitation Contribution : 4.2844 %
|
||
|
||
||T1||/||T2|| : 4.7266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.687131 |
|
||
| 7 6 | 1 1 | 55 | | 0.687131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.057712 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.053170 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.057712 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.053170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.195669
|
||
|
||
Printed all double excitations greater than 0.041398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0605 %
|
||
|
||
Double Excitation Contribution : 3.9395 %
|
||
|
||
||T1||/||T2|| : 4.9380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.687723 |
|
||
| 7 6 | 1 1 | 55 | | -0.687723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.050845 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.050845 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.050845 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.050845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.196021
|
||
|
||
Printed all double excitations greater than 0.039696
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.801936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.801935 21.821755
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.174734523803409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7156 %
|
||
|
||
Double Excitation Contribution : 4.2844 %
|
||
|
||
||T1||/||T2|| : 4.7266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.687131 |
|
||
| 7 6 | 1 1 | 55 | | 0.687131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.057712 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.053170 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.057712 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.053170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.195669
|
||
|
||
Printed all double excitations greater than 0.041398
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.099891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7887470149 21.4628980656
|
||
2 0.8028995389 21.8480078358
|
||
3 1.0989432384 29.9037666863
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.187922273267048
|
||
@@ 4 2 -198.173769749189887
|
||
@@ 4 3 -197.877726049672873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3200 % / 0.9304 %
|
||
|
||
||T1||/||T2|| : 8.8866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.694389 |
|
||
| 7 6 | 1 1 | 55 | | 0.694389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024734 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.024734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3353 % / 1.0538 %
|
||
|
||
||T1||/||T2|| : 8.4252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.696878 |
|
||
| 7 6 | 1 1 | 55 | | 0.696878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.028400 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5580 % / 1.7922 %
|
||
|
||
||T1||/||T2|| : 6.4460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.691410 |
|
||
| 3 2 | 1 1 | 17 | | 0.691413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.039443 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.039443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.197636
|
||
|
||
|
||
Printed all double excitations greater than 0.030660
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.098943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.788743 21.462802
|
||
2 0.802896 21.847910
|
||
3 1.098939 29.903660
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.877729980194772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3200 % / 0.9304 %
|
||
|
||
||T1||/||T2|| : 8.8866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.694389 |
|
||
| 7 6 | 1 1 | 55 | | 0.694389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024734 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.024734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3353 % / 1.0538 %
|
||
|
||
||T1||/||T2|| : 8.4252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.696878 |
|
||
| 7 6 | 1 1 | 55 | | 0.696878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.028400 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5579 % / 1.7922 %
|
||
|
||
||T1||/||T2|| : 6.4460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.691410 |
|
||
| 3 2 | 1 1 | 17 | | 0.691413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.039443 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.039443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.197636
|
||
|
||
|
||
Printed all double excitations greater than 0.030660
|
||
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= 0.802896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.788282 21.450237
|
||
2 0.802481 21.836622
|
||
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= 0.802481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.788280 21.450202
|
||
2 0.802480 21.836586
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.174189482783021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3145 % / 0.9110 %
|
||
|
||
||T1||/||T2|| : 8.9776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.694489 |
|
||
| 7 6 | 1 1 | 55 | | 0.694489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024220 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.024220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3293 % / 1.0310 %
|
||
|
||
||T1||/||T2|| : 8.5156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.696985 |
|
||
| 7 6 | 1 1 | 55 | | 0.696985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027871 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.027871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023326
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.788280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.788267 21.449823
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.188402787014411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3142 % / 0.9102 %
|
||
|
||
||T1||/||T2|| : 8.9818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.694492 |
|
||
| 7 6 | 1 1 | 55 | | 0.694492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024202 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.024202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022131
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.977595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6202037874 16.8766035480
|
||
2 0.6476927844 17.6246172059
|
||
3 0.9781114248 26.6157657806
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.356465500697794
|
||
@@ 5 2 -198.328976503735817
|
||
@@ 5 3 -197.998557863311333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8691 %
|
||
|
||
Double Excitation Contribution : 4.1309 %
|
||
|
||
||T1||/||T2|| : 4.8174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.690117 |
|
||
| 3 7 | 1 1 | 129 | | -0.690117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.041797 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057672 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057851 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.057672 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.041797 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.057851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.195825
|
||
|
||
Printed all double excitations greater than 0.040649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4864 %
|
||
|
||
Double Excitation Contribution : 4.5136 %
|
||
|
||
||T1||/||T2|| : 4.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.687516 |
|
||
| 3 7 | 1 1 | 129 | | 0.687516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.043502 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057826 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.044387 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057014 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.044387 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.057826 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.043502 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.057014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.195434
|
||
|
||
Printed all double excitations greater than 0.042490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3570 %
|
||
|
||
Double Excitation Contribution : 4.6430 %
|
||
|
||
||T1||/||T2|| : 4.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.953915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.061328 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.060267 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.060267 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.066076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.195302
|
||
|
||
Printed all double excitations greater than 0.043095
|
||
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= 0.978111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620205 16.876636
|
||
2 0.647694 17.624657
|
||
3 0.978113 26.615797
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.998556699214419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8691 %
|
||
|
||
Double Excitation Contribution : 4.1309 %
|
||
|
||
||T1||/||T2|| : 4.8174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.690117 |
|
||
| 3 7 | 1 1 | 129 | | -0.690117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.041797 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057672 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057851 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.057672 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.041797 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.057851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.195825
|
||
|
||
Printed all double excitations greater than 0.040649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4864 %
|
||
|
||
Double Excitation Contribution : 4.5136 %
|
||
|
||
||T1||/||T2|| : 4.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.687516 |
|
||
| 3 7 | 1 1 | 129 | | 0.687516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.043502 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057826 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.044387 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057014 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.044387 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.057826 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.043502 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.057014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.195434
|
||
|
||
Printed all double excitations greater than 0.042490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3570 %
|
||
|
||
Double Excitation Contribution : 4.6430 %
|
||
|
||
||T1||/||T2|| : 4.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.953915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.061328 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.060267 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.060267 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.066076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.195302
|
||
|
||
Printed all double excitations greater than 0.043095
|
||
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= 0.647694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619712 16.863235
|
||
2 0.647094 17.608317
|
||
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= 0.647094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619711 16.863204
|
||
2 0.647092 17.608279
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.329576904046945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9624 %
|
||
|
||
Double Excitation Contribution : 4.0376 %
|
||
|
||
||T1||/||T2|| : 4.8751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.690457 |
|
||
| 3 7 | 1 1 | 129 | | -0.690457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.040586 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056840 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.056768 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.056840 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.040586 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.056768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.195921
|
||
|
||
Printed all double excitations greater than 0.040188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6014 %
|
||
|
||
Double Excitation Contribution : 4.3986 %
|
||
|
||
||T1||/||T2|| : 4.6620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.687940 |
|
||
| 3 7 | 1 1 | 129 | | 0.687940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.042306 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056893 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.043455 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.055813 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.043455 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.056893 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.042306 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.055813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195552
|
||
|
||
Printed all double excitations greater than 0.041946
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619680 16.862349
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.356989359701117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9691 %
|
||
|
||
Double Excitation Contribution : 4.0309 %
|
||
|
||
||T1||/||T2|| : 4.8794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.690482 |
|
||
| 3 7 | 1 1 | 129 | | -0.690482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.040517 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056776 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.056700 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.056776 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.040517 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.056700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.195928
|
||
|
||
Printed all double excitations greater than 0.040154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.950239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5901293495 16.0582364637
|
||
2 0.6100613975 16.6006150777
|
||
3 0.9513990017 25.8888837727
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.386539938586537
|
||
@@ 5 2 -198.366607890668035
|
||
@@ 5 3 -198.025270286401593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3987 % / 0.7861 %
|
||
|
||
||T1||/||T2|| : 9.1325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.695456 |
|
||
| 3 7 | 1 1 | 129 | | 0.695456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025110 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198812
|
||
|
||
|
||
Printed all double excitations greater than 0.021770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3489 % / 0.9535 %
|
||
|
||
||T1||/||T2|| : 8.7052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.699076 |
|
||
| 3 7 | 1 1 | 129 | | 0.699076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.025639 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4399 % / 0.9670 %
|
||
|
||
||T1||/||T2|| : 8.3712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.949007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.026894 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.025609 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.029306 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.025609 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.029306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.198588
|
||
|
||
|
||
Printed all double excitations greater than 0.023723
|
||
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= 0.951399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590134 16.058360
|
||
2 0.610066 16.600741
|
||
3 0.951403 25.888994
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.025266229763247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3987 % / 0.7861 %
|
||
|
||
||T1||/||T2|| : 9.1325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.695456 |
|
||
| 3 7 | 1 1 | 129 | | 0.695456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025110 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198812
|
||
|
||
|
||
Printed all double excitations greater than 0.021770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3489 % / 0.9535 %
|
||
|
||
||T1||/||T2|| : 8.7052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.699076 |
|
||
| 3 7 | 1 1 | 129 | | 0.699076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.025639 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4399 % / 0.9670 %
|
||
|
||
||T1||/||T2|| : 8.3712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.949007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.026894 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.025609 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.029306 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.025609 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.029306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.198588
|
||
|
||
|
||
Printed all double excitations greater than 0.023723
|
||
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= 0.610066
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589518 16.041597
|
||
2 0.609505 16.585485
|
||
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= 0.609505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589516 16.041549
|
||
2 0.609504 16.585436
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.367165699413931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3885 % / 0.7680 %
|
||
|
||
||T1||/||T2|| : 9.2449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.695556 |
|
||
| 3 7 | 1 1 | 129 | | 0.695556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.024519 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198840
|
||
|
||
|
||
Printed all double excitations greater than 0.021508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3404 % / 0.9306 %
|
||
|
||
||T1||/||T2|| : 8.8137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.699192 |
|
||
| 3 7 | 1 1 | 129 | | 0.699192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.025022 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022547
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.589516
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589492 16.040896
|
||
|
||
Converged root to diff. 0.000024 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.387177179371065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3880 % / 0.7670 %
|
||
|
||
||T1||/||T2|| : 9.2509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.695561 |
|
||
| 3 7 | 1 1 | 129 | | 0.695561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.024493 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198842
|
||
|
||
|
||
Printed all double excitations greater than 0.021494
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.020670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5409437906 14.7198293221
|
||
2 0.7092337183 19.2992312045
|
||
3 1.0173867966 27.6845030137
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.435725497517723
|
||
@@ 6 2 -198.267435569777035
|
||
@@ 6 3 -197.959282491474568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6701 %
|
||
|
||
Double Excitation Contribution : 4.3299 %
|
||
|
||
||T1||/||T2|| : 4.7006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.960791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.078239 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.061113 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045461 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.048258 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.042304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.195622
|
||
|
||
Printed all double excitations greater than 0.041617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4350 %
|
||
|
||
Double Excitation Contribution : 4.5650 %
|
||
|
||
||T1||/||T2|| : 4.5723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.956520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.080876 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.066398 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.049036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195382
|
||
|
||
Printed all double excitations greater than 0.042732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7500 %
|
||
|
||
Double Excitation Contribution : 8.2500 %
|
||
|
||
||T1||/||T2|| : 3.3348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.927657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.077026 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.121276 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.086991 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.073757 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.062537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.191572
|
||
|
||
Printed all double excitations greater than 0.057446
|
||
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= 1.017387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540936 14.719616
|
||
2 0.709225 19.299006
|
||
3 1.017385 27.684460
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.959284057444194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6701 %
|
||
|
||
Double Excitation Contribution : 4.3299 %
|
||
|
||
||T1||/||T2|| : 4.7006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.960791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.078239 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.061113 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045461 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.048258 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.042303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.195622
|
||
|
||
Printed all double excitations greater than 0.041617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4350 %
|
||
|
||
Double Excitation Contribution : 4.5650 %
|
||
|
||
||T1||/||T2|| : 4.5723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.956520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.080876 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.066398 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.049036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195382
|
||
|
||
Printed all double excitations greater than 0.042732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7500 %
|
||
|
||
Double Excitation Contribution : 8.2500 %
|
||
|
||
||T1||/||T2|| : 3.3348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.927658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.077026 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.121276 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.086991 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.073757 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.062538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.191572
|
||
|
||
Printed all double excitations greater than 0.057446
|
||
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= 0.709225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540477 14.707126
|
||
2 0.708764 19.286437
|
||
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= 0.708764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540476 14.707102
|
||
2 0.708763 19.286411
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.267906701515841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7673 %
|
||
|
||
Double Excitation Contribution : 4.2327 %
|
||
|
||
||T1||/||T2|| : 4.7566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.961257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.076550 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.059465 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.044656 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.047513 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.041501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.195722
|
||
|
||
Printed all double excitations greater than 0.041147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5452 %
|
||
|
||
Double Excitation Contribution : 4.4548 %
|
||
|
||
||T1||/||T2|| : 4.6312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.957040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.079186 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.064697 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.048246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195494
|
||
|
||
Printed all double excitations greater than 0.042213
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540272 14.701544
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540271 14.701534
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.436397825354192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8119 %
|
||
|
||
Double Excitation Contribution : 4.1881 %
|
||
|
||
||T1||/||T2|| : 4.7830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.961481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.075783 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.058722 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.044284 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.047165 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.041127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.195767
|
||
|
||
Printed all double excitations greater than 0.040930
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.998768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5276221682 14.3573295356
|
||
2 0.7062974357 19.2193308899
|
||
3 0.9958679432 27.0989452253
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.449047119956049
|
||
@@ 6 2 -198.270371852401325
|
||
@@ 6 3 -197.980801344903540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3735 % / 0.9628 %
|
||
|
||
||T1||/||T2|| : 8.5926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.977535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.035113 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025008 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031267 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4014 % / 1.0724 %
|
||
|
||
||T1||/||T2|| : 8.1763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.975163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.038492 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.028624 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.033828 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.025770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6656 % / 2.0123 %
|
||
|
||
||T1||/||T2|| : 6.0285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.926057 |
|
||
| 5 2 | 2 1 | 32 | | 0.216857 |
|
||
| 5 2 | 3 1 | 33 | | -0.230450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.039739 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.058729 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.044612 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.035976 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.033271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.197304
|
||
|
||
|
||
Printed all double excitations greater than 0.032729
|
||
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= 0.995868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.527610 14.357000
|
||
2 0.706285 19.218980
|
||
3 0.995857 27.098652
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.980812117798052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3735 % / 0.9628 %
|
||
|
||
||T1||/||T2|| : 8.5926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.977535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.035113 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025008 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031267 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4014 % / 1.0724 %
|
||
|
||
||T1||/||T2|| : 8.1763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.975163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.038492 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.028624 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.033828 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.025770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6656 % / 2.0123 %
|
||
|
||
||T1||/||T2|| : 6.0285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.926058 |
|
||
| 5 2 | 2 1 | 32 | | 0.216857 |
|
||
| 5 2 | 3 1 | 33 | | -0.230450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.039739 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.058729 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.044612 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.035976 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.033272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.197304
|
||
|
||
|
||
Printed all double excitations greater than 0.032729
|
||
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= 0.706285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.527116 14.343556
|
||
2 0.705805 19.205933
|
||
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= 0.705805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.527114 14.343511
|
||
2 0.705803 19.205884
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.270865999989724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3654 % / 0.9419 %
|
||
|
||
||T1||/||T2|| : 8.6886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.977670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.034345 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.024282 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.030510 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198688
|
||
|
||
|
||
Printed all double excitations greater than 0.022868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3915 % / 1.0475 %
|
||
|
||
||T1||/||T2|| : 8.2760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.975314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.037686 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.027840 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.033034 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.025381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023992
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.527114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526864 14.336695
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.526864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526863 14.336674
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.449806190682125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3612 % / 0.9310 %
|
||
|
||
||T1||/||T2|| : 8.7400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.977743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.033950 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.023912 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.030120 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.020670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5409437906 14.7198293221
|
||
2 0.7092337183 19.2992312045
|
||
3 1.0173867966 27.6845030137
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.435725497517723
|
||
@@ 7 2 -198.267435569777035
|
||
@@ 7 3 -197.959282491474568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6701 %
|
||
|
||
Double Excitation Contribution : 4.3299 %
|
||
|
||
||T1||/||T2|| : 4.7006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.960791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045461 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.078239 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.042304 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.048258 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.061113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.195622
|
||
|
||
Printed all double excitations greater than 0.041617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4350 %
|
||
|
||
Double Excitation Contribution : 4.5650 %
|
||
|
||
||T1||/||T2|| : 4.5723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.956520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.066398 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.080876 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.049036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195382
|
||
|
||
Printed all double excitations greater than 0.042732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7500 %
|
||
|
||
Double Excitation Contribution : 8.2500 %
|
||
|
||
||T1||/||T2|| : 3.3348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.927657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.077026 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.086991 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.121276 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.062537 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.073757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.191572
|
||
|
||
Printed all double excitations greater than 0.057446
|
||
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= 1.017387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540936 14.719616
|
||
2 0.709225 19.299006
|
||
3 1.017385 27.684460
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.959284057444194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6701 %
|
||
|
||
Double Excitation Contribution : 4.3299 %
|
||
|
||
||T1||/||T2|| : 4.7006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.960791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045461 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.078239 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.042303 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.048258 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.061113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.195622
|
||
|
||
Printed all double excitations greater than 0.041617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4350 %
|
||
|
||
Double Excitation Contribution : 4.5650 %
|
||
|
||
||T1||/||T2|| : 4.5723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.956520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.066398 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.080876 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.049036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195382
|
||
|
||
Printed all double excitations greater than 0.042732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7500 %
|
||
|
||
Double Excitation Contribution : 8.2500 %
|
||
|
||
||T1||/||T2|| : 3.3348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.927658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.077026 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.086991 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.121276 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.062538 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.073757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.191572
|
||
|
||
Printed all double excitations greater than 0.057446
|
||
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= 0.709225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540477 14.707126
|
||
2 0.708764 19.286437
|
||
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= 0.708764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540476 14.707102
|
||
2 0.708763 19.286411
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.267906701515841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7673 %
|
||
|
||
Double Excitation Contribution : 4.2327 %
|
||
|
||
||T1||/||T2|| : 4.7566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.961257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.044656 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.076550 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.041501 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.047513 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.059465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.195722
|
||
|
||
Printed all double excitations greater than 0.041147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5452 %
|
||
|
||
Double Excitation Contribution : 4.4548 %
|
||
|
||
||T1||/||T2|| : 4.6312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.957040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.064697 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.079186 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.048246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195494
|
||
|
||
Printed all double excitations greater than 0.042213
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540272 14.701544
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540271 14.701534
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.436397825354192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8119 %
|
||
|
||
Double Excitation Contribution : 4.1881 %
|
||
|
||
||T1||/||T2|| : 4.7830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.961481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.044284 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.075783 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.041127 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.047165 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.058722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.195767
|
||
|
||
Printed all double excitations greater than 0.040930
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.998768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5276221682 14.3573295356
|
||
2 0.7062974357 19.2193308899
|
||
3 0.9958679432 27.0989452253
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.449047119956049
|
||
@@ 7 2 -198.270371852401325
|
||
@@ 7 3 -197.980801344903540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3735 % / 0.9628 %
|
||
|
||
||T1||/||T2|| : 8.5926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.977535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025008 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.035113 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025901 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4014 % / 1.0724 %
|
||
|
||
||T1||/||T2|| : 8.1763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.975163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.028624 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.033828 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.038492 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.025770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6656 % / 2.0123 %
|
||
|
||
||T1||/||T2|| : 6.0285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.926057 |
|
||
| 5 3 | 2 1 | 40 | | 0.216857 |
|
||
| 5 3 | 3 1 | 41 | | -0.230450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.039739 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.033271 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.044612 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.058729 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.035976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.197304
|
||
|
||
|
||
Printed all double excitations greater than 0.032729
|
||
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= 0.995868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.527610 14.357000
|
||
2 0.706285 19.218980
|
||
3 0.995857 27.098652
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.980812117798052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3735 % / 0.9628 %
|
||
|
||
||T1||/||T2|| : 8.5926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.977535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025008 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.035113 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025901 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4014 % / 1.0724 %
|
||
|
||
||T1||/||T2|| : 8.1763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.975163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.028624 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.033828 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.038492 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.025770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6656 % / 2.0123 %
|
||
|
||
||T1||/||T2|| : 6.0285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.926058 |
|
||
| 5 3 | 2 1 | 40 | | 0.216857 |
|
||
| 5 3 | 3 1 | 41 | | -0.230450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.039739 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.033272 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.044612 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.058729 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.035976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.197304
|
||
|
||
|
||
Printed all double excitations greater than 0.032729
|
||
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= 0.706285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.527116 14.343556
|
||
2 0.705805 19.205933
|
||
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= 0.705805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.527114 14.343511
|
||
2 0.705803 19.205884
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.270865999989724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3654 % / 0.9419 %
|
||
|
||
||T1||/||T2|| : 8.6886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.977670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.024282 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.034345 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025498 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.030510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198688
|
||
|
||
|
||
Printed all double excitations greater than 0.022868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3915 % / 1.0475 %
|
||
|
||
||T1||/||T2|| : 8.2760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.975314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.027840 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.033034 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.037686 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.025381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023992
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.527114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526864 14.336695
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.526864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526863 14.336674
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.449806190682096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3612 % / 0.9310 %
|
||
|
||
||T1||/||T2|| : 8.7400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.977743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.023912 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.033950 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025287 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.030120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.291178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6208209029 16.8933961151
|
||
2 0.6248174629 17.0021480432
|
||
3 1.1683099113 31.7913298720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.355848385195742
|
||
@@ 8 2 -198.351851825250833
|
||
@@ 8 3 -197.808359376845232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7564 %
|
||
|
||
Double Excitation Contribution : 4.2436 %
|
||
|
||
||T1||/||T2|| : 4.7503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.689706 |
|
||
| 3 6 | 1 1 | 55 | | 0.689706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.054418 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048024 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.054418 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.048024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195710
|
||
|
||
Printed all double excitations greater than 0.041200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9051 %
|
||
|
||
Double Excitation Contribution : 4.0949 %
|
||
|
||
||T1||/||T2|| : 4.8395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690097 |
|
||
| 3 6 | 1 1 | 55 | | -0.690096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.054156 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.046618 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.054156 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.046618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195862
|
||
|
||
Printed all double excitations greater than 0.040471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0517 %
|
||
|
||
Double Excitation Contribution : 99.9483 %
|
||
|
||
||T1||/||T2|| : 0.0227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.006153 |
|
||
| 2 7 | 2 1 | 71 | | -0.007956 |
|
||
| 2 7 | 3 1 | 72 | | -0.008149 |
|
||
| 3 6 | 1 1 | 55 | | 0.006153 |
|
||
| 3 6 | 2 1 | 56 | | -0.007956 |
|
||
| 3 6 | 3 1 | 57 | | -0.008149 |
|
||
| 6 3 | 1 1 | 32 | | -0.009315 |
|
||
| 7 2 | 1 1 | 17 | | -0.009314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.578939 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.231242 |
|
||
| 1 8 6 6 | 10 2 1 1 | 91 82 | 21499 | 0.202262 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.208043 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.578921 |
|
||
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.208040 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.231239 |
|
||
| 4 5 6 6 | 2 10 1 1 | 83 90 | 35875 | 0.202257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.004547
|
||
|
||
Printed all double excitations greater than 0.199948
|
||
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= 1.168310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620557 16.886225
|
||
2 0.624543 16.994678
|
||
3 1.176905 32.025202
|
||
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= 1.176905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620574 16.886667
|
||
2 0.624560 16.995139
|
||
3 1.176330 32.009564
|
||
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= 1.176330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620572 16.886625
|
||
2 0.624558 16.995095
|
||
3 1.176368 32.010613
|
||
|
||
Converged root to diff. -0.000039 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.800300874232136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8009 %
|
||
|
||
Double Excitation Contribution : 4.1991 %
|
||
|
||
||T1||/||T2|| : 4.7764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.689867 |
|
||
| 3 6 | 1 1 | 55 | | 0.689867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.053856 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.047466 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.053856 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.047466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.195756
|
||
|
||
Printed all double excitations greater than 0.040984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9489 %
|
||
|
||
Double Excitation Contribution : 4.0511 %
|
||
|
||
||T1||/||T2|| : 4.8667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690254 |
|
||
| 3 6 | 1 1 | 55 | | -0.690254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.053594 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.046056 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.053594 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.046056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195907
|
||
|
||
Printed all double excitations greater than 0.040255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0556 %
|
||
|
||
Double Excitation Contribution : 99.9444 %
|
||
|
||
||T1||/||T2|| : 0.0236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.006381 |
|
||
| 2 7 | 2 1 | 71 | | -0.008069 |
|
||
| 2 7 | 3 1 | 72 | | -0.008318 |
|
||
| 3 6 | 1 1 | 55 | | 0.006381 |
|
||
| 3 6 | 2 1 | 56 | | -0.008070 |
|
||
| 3 6 | 3 1 | 57 | | -0.008318 |
|
||
| 6 3 | 1 1 | 32 | | -0.009947 |
|
||
| 7 2 | 1 1 | 17 | | -0.009947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.575192 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.237137 |
|
||
| 1 8 6 6 | 10 2 1 1 | 91 82 | 21499 | 0.206641 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.206145 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.575167 |
|
||
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.206142 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.237132 |
|
||
| 4 5 6 6 | 2 10 1 1 | 83 90 | 35875 | 0.206636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.004718
|
||
|
||
Printed all double excitations greater than 0.199944
|
||
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= 0.624558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619683 16.862432
|
||
2 0.623631 16.969869
|
||
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= 0.623631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619681 16.862385
|
||
2 0.623629 16.969820
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.353039876266507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9682 %
|
||
|
||
Double Excitation Contribution : 4.0318 %
|
||
|
||
||T1||/||T2|| : 4.8788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690478 |
|
||
| 3 6 | 1 1 | 55 | | 0.690478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.051789 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.045421 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.051789 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.045421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195927
|
||
|
||
Printed all double excitations greater than 0.040159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1135 %
|
||
|
||
Double Excitation Contribution : 3.8865 %
|
||
|
||
||T1||/||T2|| : 4.9729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690854 |
|
||
| 3 6 | 1 1 | 55 | | -0.690854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.051520 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.044002 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.051520 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.044002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196075
|
||
|
||
Printed all double excitations greater than 0.039428
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619677 16.862265
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.356992423535445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9693 %
|
||
|
||
Double Excitation Contribution : 4.0307 %
|
||
|
||
||T1||/||T2|| : 4.8795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690482 |
|
||
| 3 6 | 1 1 | 55 | | 0.690482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.051779 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.045411 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.051779 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.045411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195928
|
||
|
||
Printed all double excitations greater than 0.040153
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.283732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6107809010 16.6201937642
|
||
2 0.6257712972 17.0281031946
|
||
3 1.1071894161 30.1281565938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.365888387159430
|
||
@@ 8 2 -198.350897990958686
|
||
@@ 8 3 -197.869479872053489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3598 % / 0.9825 %
|
||
|
||
||T1||/||T2|| : 8.5734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.698930 |
|
||
| 3 6 | 1 1 | 55 | | 0.698932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026411 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023474 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026411 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198653
|
||
|
||
|
||
Printed all double excitations greater than 0.023171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3883 % / 1.0455 %
|
||
|
||
||T1||/||T2|| : 8.2912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.699626 |
|
||
| 3 6 | 1 1 | 55 | | -0.699629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.026700 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.024256 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026700 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.024254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198561
|
||
|
||
|
||
Printed all double excitations greater than 0.023948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0269 %
|
||
|
||
Double Excitation Contribution (+/-): 34.7435 % / 65.2296 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 3 1 | 72 | | -0.007014 |
|
||
| 3 6 | 3 1 | 57 | | 0.007012 |
|
||
| 6 3 | 1 1 | 32 | | -0.008113 |
|
||
| 7 2 | 1 1 | 17 | | 0.008113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.510609 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.456995 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.206882 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.456992 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.206889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8742
|
||
|
||
|
||
Printed all single excitations greater than 0.003283
|
||
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
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= 1.107189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610371 16.609052
|
||
2 0.625386 17.017629
|
||
3 1.119980 30.476218
|
||
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= 1.119980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610398 16.609776
|
||
2 0.625411 17.018292
|
||
3 1.119113 30.452619
|
||
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= 1.119113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610394 16.609671
|
||
2 0.625407 17.018185
|
||
3 1.119172 30.454224
|
||
|
||
Converged root to diff. -0.000059 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.857497120026068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6787 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3540 % / 0.9672 %
|
||
|
||
||T1||/||T2|| : 8.6420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.699006 |
|
||
| 3 6 | 1 1 | 55 | | 0.699006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026019 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023084 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026019 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198674
|
||
|
||
|
||
Printed all double excitations greater than 0.022989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3819 % / 1.0292 %
|
||
|
||
||T1||/||T2|| : 8.3587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.699709 |
|
||
| 3 6 | 1 1 | 55 | | -0.699709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.026293 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.023853 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026293 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198584
|
||
|
||
|
||
Printed all double excitations greater than 0.023758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0308 %
|
||
|
||
Double Excitation Contribution (+/-): 33.2552 % / 66.7140 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 3 1 | 72 | | -0.007366 |
|
||
| 3 6 | 3 1 | 57 | | 0.007366 |
|
||
| 6 3 | 1 1 | 32 | | -0.008779 |
|
||
| 7 2 | 1 1 | 17 | | 0.008779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.492704 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.457621 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.215545 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.457621 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.215545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8688
|
||
|
||
|
||
Printed all single excitations greater than 0.003510
|
||
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
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= 0.625407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609526 16.586036
|
||
2 0.624598 16.996166
|
||
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= 0.624598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609523 16.585965
|
||
2 0.624595 16.996093
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.352074332781598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3407 % / 0.9315 %
|
||
|
||
||T1||/||T2|| : 8.8091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.699188 |
|
||
| 3 6 | 1 1 | 55 | | 0.699188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.025112 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.025112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3669 % / 0.9908 %
|
||
|
||
||T1||/||T2|| : 8.5236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.699904 |
|
||
| 3 6 | 1 1 | 55 | | -0.699904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.025356 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.025356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023304
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.609523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609510 16.585600
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.367159686431307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3404 % / 0.9306 %
|
||
|
||
||T1||/||T2|| : 8.8137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.699192 |
|
||
| 3 6 | 1 1 | 55 | | 0.699192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.025092 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.025092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022547
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.4297190897
|
||
Total MP2 energy: -198.9597309697
|
||
Total CC2 energy: -198.9621306082
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7951572 | 21.63733 | 174516.840 | 97.10 |
|
||
| ^1Ag | 2 | 0.8577895 | 23.34164 | 188263.040 | 96.31 |
|
||
| ^1Ag | 3 | 1.0232611 | 27.84435 | 224579.854 | 96.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7585944 | 20.64240 | 166492.228 | 99.06 |
|
||
| ^3Ag | 2 | 0.7808900 | 21.24910 | 171385.540 | 98.92 |
|
||
| ^3Ag | 3 | 0.9750842 | 26.53339 | 214006.237 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5214160 | 14.18845 | 114437.577 | 96.45 |
|
||
| ^1B3u | 2 | 0.8307930 | 22.60703 | 182337.986 | 97.59 |
|
||
| ^1B3u | 3 | 1.0271345 | 27.94975 | 225429.970 | 95.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4969540 | 13.52281 | 109068.797 | 98.82 |
|
||
| ^3B3u | 2 | 0.7775764 | 21.15893 | 170658.294 | 99.17 |
|
||
| ^3B3u | 3 | 1.0016451 | 27.25615 | 219835.692 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5214160 | 14.18845 | 114437.577 | 96.45 |
|
||
| ^1B2u | 2 | 0.8307930 | 22.60703 | 182337.986 | 97.59 |
|
||
| ^1B2u | 3 | 1.0271345 | 27.94975 | 225429.970 | 95.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4969540 | 13.52281 | 109068.797 | 98.82 |
|
||
| ^3B2u | 2 | 0.7775764 | 21.15893 | 170658.294 | 99.17 |
|
||
| ^3B2u | 3 | 1.0016451 | 27.25615 | 219835.692 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7948500 | 21.62897 | 174449.407 | 96.79 |
|
||
| ^1B1g | 2 | 0.7951575 | 21.63734 | 174516.903 | 96.60 |
|
||
| ^1B1g | 3 | 1.0999026 | 29.92987 | 241400.725 | 95.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7808900 | 21.24910 | 171385.553 | 98.92 |
|
||
| ^3B1g | 2 | 0.7953076 | 21.64142 | 174549.838 | 98.83 |
|
||
| ^3B1g | 3 | 1.0921860 | 29.71989 | 239707.119 | 98.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6123181 | 16.66202 | 134388.296 | 96.73 |
|
||
| ^1B1u | 2 | 0.6360396 | 17.30752 | 139594.562 | 96.36 |
|
||
| ^1B1u | 3 | 0.9692682 | 26.37513 | 212729.785 | 96.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5826809 | 15.85555 | 127883.675 | 98.99 |
|
||
| ^3B1u | 2 | 0.6020180 | 16.38174 | 132127.678 | 98.90 |
|
||
| ^3B1u | 3 | 0.9447630 | 25.70831 | 207351.499 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5339166 | 14.52861 | 117181.149 | 96.67 |
|
||
| ^1B2g | 2 | 0.7004536 | 19.06031 | 153731.803 | 96.43 |
|
||
| ^1B2g | 3 | 1.0104828 | 27.49664 | 221775.334 | 94.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5202889 | 14.15778 | 114190.206 | 98.89 |
|
||
| ^3B2g | 2 | 0.6976155 | 18.98308 | 153108.908 | 98.77 |
|
||
| ^3B2g | 3 | 0.9905827 | 26.95513 | 217407.770 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5339166 | 14.52861 | 117181.149 | 96.67 |
|
||
| ^1B3g | 2 | 0.7004536 | 19.06031 | 153731.803 | 96.43 |
|
||
| ^1B3g | 3 | 1.0104828 | 27.49664 | 221775.334 | 94.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5202889 | 14.15778 | 114190.206 | 98.89 |
|
||
| ^3B3g | 2 | 0.6976155 | 18.98308 | 153108.908 | 98.77 |
|
||
| ^3B3g | 3 | 0.9905827 | 26.95513 | 217407.770 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6123176 | 16.66201 | 134388.189 | 96.73 |
|
||
| ^1Au | 2 | 0.6159010 | 16.75952 | 135174.645 | 96.83 |
|
||
| ^1Au | 3 | 1.2837378 | 34.93228 | 281747.879 | 95.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6020172 | 16.38172 | 132127.504 | 98.90 |
|
||
| ^3Au | 2 | 0.6169212 | 16.78728 | 135398.552 | 98.83 |
|
||
| ^3Au | 3 | 1.2766160 | 34.73849 | 280184.817 | 98.30 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1669733699
|
||
2 ^1Ag -198.1043410749
|
||
3 ^1Ag -197.9388694913
|
||
1 ^3Ag -198.2035361955
|
||
2 ^3Ag -198.1812406237
|
||
3 ^3Ag -197.9870464374
|
||
1 ^1B3u -198.4407146372
|
||
2 ^1B3u -198.1313376056
|
||
3 ^1B3u -197.9349960804
|
||
1 ^3B3u -198.4651765987
|
||
2 ^3B3u -198.1845541988
|
||
3 ^3B3u -197.9604854861
|
||
1 ^1B2u -198.4407146372
|
||
2 ^1B2u -198.1313376056
|
||
3 ^1B2u -197.9349960804
|
||
1 ^3B2u -198.4651765987
|
||
2 ^3B2u -198.1845541988
|
||
3 ^3B2u -197.9604854861
|
||
1 ^1B1g -198.1672806174
|
||
2 ^1B1g -198.1669730814
|
||
3 ^1B1g -197.8622279654
|
||
1 ^3B1g -198.1812405634
|
||
2 ^3B1g -198.1668230212
|
||
3 ^3B1g -197.8699446018
|
||
1 ^1B1u -198.3498124702
|
||
2 ^1B1u -198.3260909801
|
||
3 ^1B1u -197.9928623800
|
||
1 ^3B1u -198.3794497083
|
||
2 ^3B1u -198.3601126060
|
||
3 ^3B1u -198.0173676559
|
||
1 ^1B2g -198.4282140051
|
||
2 ^1B2g -198.2616769667
|
||
3 ^1B2g -197.9516478274
|
||
1 ^3B2g -198.4418417443
|
||
2 ^3B2g -198.2645150886
|
||
3 ^3B2g -197.9715479110
|
||
1 ^1B3g -198.4282140051
|
||
2 ^1B3g -198.2616769667
|
||
3 ^1B3g -197.9516478274
|
||
1 ^3B3g -198.4418417443
|
||
2 ^3B3g -198.2645150886
|
||
3 ^3B3g -197.9715479110
|
||
1 ^1Au -198.3498129607
|
||
2 ^1Au -198.3462296009
|
||
3 ^1Au -197.6783928022
|
||
1 ^3Au -198.3601133975
|
||
2 ^3Au -198.3452094054
|
||
3 ^3Au -197.6855146353
|
||
|
||
|
||
Total SCF energy: -198.4297190897
|
||
Total RSTAR energy: -198.9621306082
|
||
Total CCSD energy: -198.9635543551
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8003998 | 21.77999 | 175667.442 | 97.10 |
|
||
| ^1Ag | 2 | 0.8708320 | 23.69654 | 191125.523 | 96.64 |
|
||
| ^1Ag | 3 | 1.0295182 | 28.01461 | 225953.120 | 96.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7623674 | 20.74507 | 167320.310 | 99.16 |
|
||
| ^3Ag | 2 | 0.7859911 | 21.38791 | 172505.105 | 99.03 |
|
||
| ^3Ag | 3 | 0.9787307 | 26.63262 | 214806.553 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5304457 | 14.43416 | 116419.381 | 96.69 |
|
||
| ^1B3u | 2 | 0.8308710 | 22.60915 | 182355.110 | 97.26 |
|
||
| ^1B3u | 3 | 1.0334085 | 28.12048 | 226806.942 | 95.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5042319 | 13.72085 | 110666.119 | 98.97 |
|
||
| ^3B3u | 2 | 0.7761935 | 21.12130 | 170354.780 | 99.09 |
|
||
| ^3B3u | 3 | 1.0053175 | 27.35608 | 220641.677 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5304457 | 14.43416 | 116419.381 | 96.69 |
|
||
| ^1B2u | 2 | 0.8308710 | 22.60915 | 182355.110 | 97.26 |
|
||
| ^1B2u | 3 | 1.0334085 | 28.12048 | 226806.942 | 95.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5042319 | 13.72085 | 110666.119 | 98.97 |
|
||
| ^3B2u | 2 | 0.7761935 | 21.12130 | 170354.780 | 99.09 |
|
||
| ^3B2u | 3 | 1.0053175 | 27.35608 | 220641.677 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8004002 | 21.78000 | 175667.527 | 96.62 |
|
||
| ^1B1g | 2 | 0.8006053 | 21.78558 | 175712.548 | 96.89 |
|
||
| ^1B1g | 3 | 1.1069100 | 30.12055 | 242938.658 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7859921 | 21.38793 | 172505.318 | 99.03 |
|
||
| ^3B1g | 2 | 0.8005345 | 21.78365 | 175697.009 | 98.93 |
|
||
| ^3B1g | 3 | 1.0998908 | 29.92955 | 241398.118 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6179122 | 16.81425 | 135616.052 | 96.79 |
|
||
| ^1B1u | 2 | 0.6455546 | 17.56643 | 141682.858 | 96.58 |
|
||
| ^1B1u | 3 | 0.9775952 | 26.60172 | 214557.354 | 96.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5866566 | 15.96374 | 128756.242 | 99.09 |
|
||
| ^3B1u | 2 | 0.6072825 | 16.52500 | 133283.096 | 99.00 |
|
||
| ^3B1u | 3 | 0.9502393 | 25.85733 | 208553.414 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5393539 | 14.67657 | 118374.490 | 96.67 |
|
||
| ^1B2g | 2 | 0.7073473 | 19.24790 | 155244.776 | 96.56 |
|
||
| ^1B2g | 3 | 1.0206705 | 27.77386 | 224011.272 | 94.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5251844 | 14.29099 | 115264.643 | 98.98 |
|
||
| ^3B2g | 2 | 0.7037807 | 19.15085 | 154462.013 | 98.90 |
|
||
| ^3B2g | 3 | 0.9987682 | 27.17787 | 219204.288 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5393539 | 14.67657 | 118374.490 | 96.67 |
|
||
| ^1B3g | 2 | 0.7073473 | 19.24790 | 155244.776 | 96.56 |
|
||
| ^1B3g | 3 | 1.0206705 | 27.77386 | 224011.272 | 94.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5251844 | 14.29099 | 115264.643 | 98.98 |
|
||
| ^3B3g | 2 | 0.7037807 | 19.15085 | 154462.013 | 98.90 |
|
||
| ^3B3g | 3 | 0.9987682 | 27.17787 | 219204.288 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6179126 | 16.81426 | 135616.140 | 96.79 |
|
||
| ^1Au | 2 | 0.6217742 | 16.91934 | 136463.661 | 96.93 |
|
||
| ^1Au | 3 | 1.2911779 | 35.13474 | 283380.801 | 94.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6072838 | 16.52503 | 133283.393 | 99.00 |
|
||
| ^3Au | 2 | 0.6226275 | 16.94256 | 136650.935 | 98.94 |
|
||
| ^3Au | 3 | 1.2837320 | 34.93213 | 281746.613 | 98.38 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1631545882
|
||
2 ^1Ag -198.0927223877
|
||
3 ^1Ag -197.9340361779
|
||
1 ^3Ag -198.2011869214
|
||
2 ^3Ag -198.1775632583
|
||
3 ^3Ag -197.9848236777
|
||
1 ^1B3u -198.4331086203
|
||
2 ^1B3u -198.1326833312
|
||
3 ^1B3u -197.9301458791
|
||
1 ^3B3u -198.4593224130
|
||
2 ^3B3u -198.1873608560
|
||
3 ^3B3u -197.9582368942
|
||
1 ^1B2u -198.4331086203
|
||
2 ^1B2u -198.1326833312
|
||
3 ^1B2u -197.9301458791
|
||
1 ^3B2u -198.4593224130
|
||
2 ^3B2u -198.1873608560
|
||
3 ^3B2u -197.9582368942
|
||
1 ^1B1g -198.1631541996
|
||
2 ^1B1g -198.1629490707
|
||
3 ^1B1g -197.8566443742
|
||
1 ^3B1g -198.1775622869
|
||
2 ^3B1g -198.1630198708
|
||
3 ^3B1g -197.8636635902
|
||
1 ^1B1u -198.3456421516
|
||
2 ^1B1u -198.3179997499
|
||
3 ^1B1u -197.9859591100
|
||
1 ^3B1u -198.3768977435
|
||
2 ^3B1u -198.3562718816
|
||
3 ^3B1u -198.0133150759
|
||
1 ^1B2g -198.4242004904
|
||
2 ^1B2g -198.2562071036
|
||
3 ^1B2g -197.9428838915
|
||
1 ^3B2g -198.4383699944
|
||
2 ^3B2g -198.2597736328
|
||
3 ^3B2g -197.9647861198
|
||
1 ^1B3g -198.4242004904
|
||
2 ^1B3g -198.2562071036
|
||
3 ^1B3g -197.9428838915
|
||
1 ^3B3g -198.4383699944
|
||
2 ^3B3g -198.2597736328
|
||
3 ^3B3g -197.9647861198
|
||
1 ^1Au -198.3456417481
|
||
2 ^1Au -198.3417801584
|
||
3 ^1Au -197.6723764085
|
||
1 ^3Au -198.3562705254
|
||
2 ^3Au -198.3409268753
|
||
3 ^3Au -197.6798223201
|
||
|
||
|
||
Total SCF energy: -198.4297190897
|
||
Total RSTAR energy: -198.9635543551
|
||
Total CC3 energy: -198.9766692881
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8019340 | 21.82173 | 176004.166 | 96.38 |
|
||
| ^1Ag | 2 | 0.8714903 | 23.71446 | 191270.019 | 95.51 |
|
||
| ^1Ag | 3 | 1.0287716 | 27.99430 | 225789.257 | 95.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7654291 | 20.82838 | 167992.260 | 98.95 |
|
||
| ^3Ag | 2 | 0.7882623 | 21.44971 | 173003.586 | 98.78 |
|
||
| ^3Ag | 3 | 0.9795537 | 26.65501 | 214987.185 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5316368 | 14.46657 | 116680.781 | 95.78 |
|
||
| ^1B3u | 2 | 0.8301043 | 22.58829 | 182186.844 | 96.69 |
|
||
| ^1B3u | 3 | 1.0309938 | 28.05477 | 226276.991 | 92.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5059792 | 13.76840 | 111049.607 | 98.68 |
|
||
| ^3B3u | 2 | 0.7755867 | 21.10479 | 170221.597 | 98.88 |
|
||
| ^3B3u | 3 | 1.0034195 | 27.30443 | 220225.124 | 97.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5316368 | 14.46657 | 116680.781 | 95.78 |
|
||
| ^1B2u | 2 | 0.8301043 | 22.58829 | 182186.844 | 96.69 |
|
||
| ^1B2u | 3 | 1.0309938 | 28.05477 | 226276.991 | 92.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5059792 | 13.76840 | 111049.607 | 98.68 |
|
||
| ^3B2u | 2 | 0.7755867 | 21.10479 | 170221.597 | 98.88 |
|
||
| ^3B2u | 3 | 1.0034195 | 27.30443 | 220225.124 | 97.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8019348 | 21.82175 | 176004.335 | 95.72 |
|
||
| ^1B1g | 2 | 0.8024876 | 21.83680 | 176125.664 | 96.06 |
|
||
| ^1B1g | 3 | 1.1043628 | 30.05124 | 242379.613 | 91.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7882665 | 21.44982 | 173004.498 | 98.78 |
|
||
| ^3B1g | 2 | 0.8024798 | 21.83659 | 176123.958 | 98.64 |
|
||
| ^3B1g | 3 | 1.0989393 | 29.90366 | 241189.297 | 97.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6196799 | 16.86235 | 136004.023 | 95.97 |
|
||
| ^1B1u | 2 | 0.6470924 | 17.60828 | 142020.361 | 95.60 |
|
||
| ^1B1u | 3 | 0.9781126 | 26.61580 | 214670.898 | 95.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5894921 | 16.04090 | 129378.562 | 98.84 |
|
||
| ^3B1u | 2 | 0.6095036 | 16.58544 | 133770.574 | 98.73 |
|
||
| ^3B1u | 3 | 0.9514031 | 25.88899 | 208808.834 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5402715 | 14.70153 | 118575.879 | 95.81 |
|
||
| ^1B2g | 2 | 0.7087626 | 19.28641 | 155555.406 | 95.55 |
|
||
| ^1B2g | 3 | 1.0173852 | 27.68446 | 223290.246 | 91.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5268631 | 14.33667 | 115633.083 | 98.71 |
|
||
| ^3B2g | 2 | 0.7058033 | 19.20588 | 154905.915 | 98.56 |
|
||
| ^3B2g | 3 | 0.9958572 | 27.09865 | 218565.383 | 97.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5402715 | 14.70153 | 118575.879 | 95.81 |
|
||
| ^1B3g | 2 | 0.7087626 | 19.28641 | 155555.406 | 95.55 |
|
||
| ^1B3g | 3 | 1.0173852 | 27.68446 | 223290.246 | 91.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5268631 | 14.33667 | 115633.083 | 98.71 |
|
||
| ^3B3g | 2 | 0.7058033 | 19.20588 | 154905.915 | 98.56 |
|
||
| ^3B3g | 3 | 0.9958572 | 27.09865 | 218565.383 | 97.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6196769 | 16.86227 | 136003.350 | 95.97 |
|
||
| ^1Au | 2 | 0.6236294 | 16.96982 | 136870.834 | 96.11 |
|
||
| ^1Au | 3 | 1.1763684 | 32.01061 | 258183.022 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6095096 | 16.58560 | 133771.894 | 98.73 |
|
||
| ^3Au | 2 | 0.6245950 | 16.99609 | 137082.746 | 98.64 |
|
||
| ^3Au | 3 | 1.1191722 | 30.45422 | 245629.897 | 0.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1747352924
|
||
2 ^1Ag -198.1051789498
|
||
3 ^1Ag -197.9478977282
|
||
1 ^3Ag -198.2112402232
|
||
2 ^3Ag -198.1884069409
|
||
3 ^3Ag -197.9971155893
|
||
1 ^1B3u -198.4450325251
|
||
2 ^1B3u -198.1465649406
|
||
3 ^1B3u -197.9456754457
|
||
1 ^3B3u -198.4706900420
|
||
2 ^3B3u -198.2010826173
|
||
3 ^3B3u -197.9732497849
|
||
1 ^1B2u -198.4450325251
|
||
2 ^1B2u -198.1465649406
|
||
3 ^1B2u -197.9456754457
|
||
1 ^3B2u -198.4706900420
|
||
2 ^3B2u -198.2010826173
|
||
3 ^3B2u -197.9732497849
|
||
1 ^1B1g -198.1747345238
|
||
2 ^1B1g -198.1741817068
|
||
3 ^1B1g -197.8723065040
|
||
1 ^3B1g -198.1884027870
|
||
2 ^3B1g -198.1741894828
|
||
3 ^3B1g -197.8777299802
|
||
1 ^1B1u -198.3569893597
|
||
2 ^1B1u -198.3295769040
|
||
3 ^1B1u -197.9985566992
|
||
1 ^3B1u -198.3871771794
|
||
2 ^3B1u -198.3671656994
|
||
3 ^3B1u -198.0252662298
|
||
1 ^1B2g -198.4363978254
|
||
2 ^1B2g -198.2679067015
|
||
3 ^1B2g -197.9592840574
|
||
1 ^3B2g -198.4498061907
|
||
2 ^3B2g -198.2708660000
|
||
3 ^3B2g -197.9808121178
|
||
1 ^1B3g -198.4363978254
|
||
2 ^1B3g -198.2679067015
|
||
3 ^1B3g -197.9592840574
|
||
1 ^3B3g -198.4498061907
|
||
2 ^3B3g -198.2708660000
|
||
3 ^3B3g -197.9808121178
|
||
1 ^1Au -198.3569924235
|
||
2 ^1Au -198.3530398763
|
||
3 ^1Au -197.8003008742
|
||
1 ^3Au -198.3671596864
|
||
2 ^3Au -198.3520743328
|
||
3 ^3Au -197.8574971200
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 85595.402 21476.161
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:03:03 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 23 hours 46 minutes 39 seconds
|
||
Total wall time used in DALTON: 5 hours 57 minutes 57 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:03:03 2020
|
||
Host name : nazare092.cluster
|