18952 lines
891 KiB
Plaintext
18952 lines
891 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) : Fri Jan 24 07:45:26 2020
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Host name : nazare121
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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/N2/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
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.100
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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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7 : 0.00000000 0.00000000 1.05000000 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
|
||
|
||
* Direct product table
|
||
|
||
| 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
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 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
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.111272 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.111272
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 8.646379 0.000000 1.000000 0.000000
|
||
IC 8.646379 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 58449.79 MHz ( 1.949675 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 23.333333333333 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N 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
|
||
|
||
|
||
Time used in DERHAM is 0.15 seconds
|
||
|
||
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 3.72 seconds
|
||
Total CPU time used in HERMIT: 4.09 seconds
|
||
Total wall time used in HERMIT: 1.07 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.700898 -1.359121 -0.479771
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.646007
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.646007
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.693417 -0.815719 -0.228674
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.371393
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.371393
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:45:27 2020
|
||
Host name : nazare121
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 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 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.25 seconds
|
||
WALL time used in FORMSUP is 0.25 seconds
|
||
@ 1 -108.656259423 3.03D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009861
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.973251757 6.06D-01 -3.17D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.997251
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.987011479 1.15D-01 -1.38D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003256
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.988062091 2.53D-02 -1.05D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002635
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.988123359 3.85D-03 -6.13D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002848
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.988125086 3.89D-04 -1.73D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002832
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.988125100 3.38D-05 -1.35D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002836
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.988125100 5.32D-06 -1.10D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002836
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.988125100 8.06D-07 -3.67D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.988125099784 8.06D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.68770181 -1.46083997 -0.63277613 0.28173298 0.39480920
|
||
0.76519685 1.09280442 1.24908219 1.66826573 2.51668806
|
||
2.73208105 2.98228865 3.04828106 3.40297867 4.66202181
|
||
6.61130485 6.95261058 7.01058122 7.34619648 8.27472274
|
||
8.77626023 8.98652781 8.99777297
|
||
|
||
2 B3u -0.60799399 0.35301523 1.04284381 1.34745820 2.45573280
|
||
2.66582582 3.15187459 3.60504525 6.65470717 7.27986780
|
||
8.69421456 8.71450074 8.99827778 10.48988437 11.17416909
|
||
25.90833318
|
||
|
||
3 B2u -0.60799399 0.35301523 1.04284381 1.34745820 2.45573280
|
||
2.66582582 3.15187459 3.60504525 6.65470717 7.27986780
|
||
8.69421456 8.71450074 8.99827778 10.48988437 11.17416909
|
||
25.90833318
|
||
|
||
4 B1g 0.76519685 2.51668806 2.98228865 6.95261058 7.01058122
|
||
8.77626023 8.98652781 10.47708236
|
||
|
||
5 B1u -15.68442830 -0.78327393 0.28265701 0.57619575 0.86949400
|
||
1.12955116 1.25898165 1.58784367 2.64082594 3.10545686
|
||
3.24847546 3.46722549 3.68146340 4.64278399 6.05298490
|
||
6.88050009 7.33171542 8.66071511 8.86123195 9.03704679
|
||
9.33786774 10.25320463
|
||
|
||
6 B2g 0.14566912 0.51055077 1.35280980 1.69187491 2.94400623
|
||
2.96764404 3.40559375 4.90910785 7.69714619 8.15270029
|
||
8.79153530 8.90255703 9.85633124 12.32400072 18.01522682
|
||
26.63325164
|
||
|
||
7 B3g 0.14566912 0.51055077 1.35280980 1.69187491 2.94400623
|
||
2.96764404 3.40559375 4.90910785 7.69714619 8.15270029
|
||
8.79153530 8.90255703 9.85633124 12.32400072 18.01522682
|
||
26.63325164
|
||
|
||
8 Au 1.12955116 3.10545686 3.68146340 7.33171542 8.66071511
|
||
9.33786774 10.25320463 11.84411687
|
||
|
||
E(LUMO) : 0.14566912 au (symmetry 7)
|
||
- E(HOMO) : -0.60799399 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.75366310 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.610 0.339
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.988125099784
|
||
@ Nuclear repulsion: 23.333333333333
|
||
@ Electronic energy: -132.321458433118
|
||
|
||
@ Final gradient norm: 0.000000806119
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:45:28 2020
|
||
Host name : nazare121
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7090 -0.0109 0.0021 -0.0879 -0.0022 0.0000 0.1659
|
||
2 N :s 0.0087 0.6492 0.2345 -0.0886 0.0158 0.0000 1.0246
|
||
3 N :s 0.0005 0.0088 -0.0283 0.8111 0.2545 -0.0000 -1.9696
|
||
4 N :s -0.0051 -0.0857 0.0549 0.1867 0.1527 0.0000 1.1141
|
||
5 N :s -0.0035 -0.1244 0.2047 -3.1708 -0.3314 0.0000 3.4271
|
||
6 N :pz -0.0090 -0.3430 0.7017 0.1549 -0.1740 0.0000 -0.0718
|
||
7 N :pz 0.0047 0.0036 -0.0050 -0.1784 0.5780 0.0000 -0.3390
|
||
8 N :pz 0.0044 0.0974 -0.0877 0.7938 -2.7914 -0.0000 2.0132
|
||
9 N :pz 0.0022 0.0713 -0.0686 -0.1062 1.8718 0.0000 -1.2525
|
||
10 N :dxx -0.0006 -0.0004 0.0016 0.0308 0.0051 0.0787 -0.0721
|
||
11 N :dyy -0.0006 -0.0004 0.0016 0.0308 0.0051 -0.0787 -0.0721
|
||
12 N :dzz -0.0009 0.0044 -0.0021 0.0227 -0.0061 -0.0000 0.0025
|
||
13 N :dxx 0.0004 -0.0072 0.0032 0.0450 -0.0118 -0.3467 -0.0709
|
||
14 N :dyy 0.0004 -0.0072 0.0032 0.0450 -0.0118 0.3467 -0.0709
|
||
15 N :dzz 0.0029 0.0180 -0.0220 0.1087 0.1106 0.0000 -0.4357
|
||
16 N :dxx 0.0002 -0.0004 -0.0109 0.5897 0.1767 0.3288 -1.3018
|
||
17 N :dyy 0.0002 -0.0004 -0.0109 0.5897 0.1767 -0.3288 -1.3018
|
||
18 N :dzz 0.0003 0.0088 -0.0174 0.5875 -0.0247 -0.0000 -0.5156
|
||
19 N :fxxz -0.0002 -0.0003 0.0000 -0.0068 0.0163 -0.0021 -0.0053
|
||
20 N :fyyz -0.0002 -0.0003 0.0000 -0.0068 0.0163 0.0021 -0.0053
|
||
21 N :fzzz -0.0002 -0.0021 0.0014 -0.0063 0.0138 -0.0000 -0.0019
|
||
22 N :fxxz -0.0000 -0.0027 0.0018 -0.0842 0.2834 0.0015 -0.1608
|
||
23 N :fyyz -0.0000 -0.0027 0.0018 -0.0842 0.2834 -0.0015 -0.1608
|
||
24 N :fzzz -0.0003 -0.0058 0.0038 -0.0835 0.3263 0.0000 -0.2746
|
||
25 N :g500 -0.0001 0.0004 -0.0002 0.0098 0.0032 0.0330 -0.0254
|
||
26 N :g500 -0.0002 0.0008 -0.0004 0.0195 0.0063 -0.0000 -0.0509
|
||
27 N :g500 -0.0004 -0.0001 0.0008 0.0157 0.0026 0.0337 -0.0287
|
||
28 N :g500 -0.0001 0.0004 -0.0002 0.0098 0.0032 -0.0330 -0.0254
|
||
29 N :g500 -0.0004 -0.0001 0.0008 0.0157 0.0026 -0.0337 -0.0287
|
||
30 N :g500 -0.0003 -0.0001 0.0005 0.0037 -0.0062 -0.0000 0.0139
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.1534 -0.0711 -0.0000 0.1959 0.0000 -0.3502
|
||
2 N :s -0.8971 -0.3262 -0.0000 0.4745 0.0000 -0.8139
|
||
3 N :s 0.8883 0.2357 0.0000 -4.3286 -0.0000 3.4758
|
||
4 N :s -1.9694 -3.1994 -0.0000 5.2122 0.0000 -6.4511
|
||
5 N :s -1.4645 0.7003 -0.0000 2.5415 0.0000 -1.8473
|
||
6 N :pz -0.5139 0.3616 -0.0000 0.0205 0.0000 0.3120
|
||
7 N :pz -0.9338 2.9385 0.0000 -0.4028 0.0000 -0.4656
|
||
8 N :pz 4.6639 -11.4696 0.0000 3.2083 -0.0000 2.8611
|
||
9 N :pz -1.2955 -0.1662 -0.0000 -1.1313 -0.0000 -0.7351
|
||
10 N :dxx 0.0277 -0.0131 -0.1096 -0.1164 0.1582 0.1168
|
||
11 N :dyy 0.0277 -0.0131 0.1096 -0.1164 -0.1582 0.1168
|
||
12 N :dzz 0.0863 0.1430 0.0000 0.0355 -0.0000 0.1994
|
||
13 N :dxx 0.1286 0.2180 0.7186 -0.0078 -1.0949 0.4328
|
||
14 N :dyy 0.1286 0.2180 -0.7186 -0.0078 1.0949 0.4328
|
||
15 N :dzz -0.1822 -0.8345 -0.0000 -1.5123 -0.0000 -0.3857
|
||
16 N :dxx 0.3571 -0.3885 -0.1997 -1.3501 0.2101 0.7904
|
||
17 N :dyy 0.3571 -0.3885 0.1997 -1.3501 -0.2101 0.7904
|
||
18 N :dzz 1.3471 1.6715 0.0000 -0.1589 -0.0000 1.6148
|
||
19 N :fxxz -0.0284 0.0610 0.0239 -0.0152 0.0236 -0.0304
|
||
20 N :fyyz -0.0284 0.0610 -0.0239 -0.0152 -0.0236 -0.0304
|
||
21 N :fzzz -0.0172 0.0967 0.0000 0.0179 0.0000 -0.0056
|
||
22 N :fxxz -0.4492 1.3556 -0.2538 -0.2957 -0.2006 -0.3514
|
||
23 N :fyyz -0.4492 1.3556 0.2538 -0.2957 0.2006 -0.3514
|
||
24 N :fzzz -0.5844 1.2159 -0.0000 -0.6647 0.0000 -0.6003
|
||
25 N :g500 0.0064 -0.0131 -0.0525 -0.0534 0.0758 0.0299
|
||
26 N :g500 0.0127 -0.0262 0.0000 -0.1067 -0.0000 0.0599
|
||
27 N :g500 0.0296 0.0516 -0.0584 -0.0370 0.0667 0.1011
|
||
28 N :g500 0.0064 -0.0131 0.0525 -0.0534 -0.0758 0.0299
|
||
29 N :g500 0.0296 0.0516 0.0584 -0.0370 -0.0667 0.1011
|
||
30 N :g500 0.0372 0.0864 0.0000 0.0675 -0.0000 0.0939
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6373 -0.2812 0.0685 0.7454 0.0000 0.2873 -0.7077
|
||
2 N :px -0.0105 0.7570 -0.4537 2.2085 -0.0000 0.2949 2.0482
|
||
3 N :px -0.0218 -3.3106 2.0431 -9.0861 0.0000 -1.0337 -9.0708
|
||
4 N :px -0.0290 1.1209 -0.3150 0.7648 -0.0000 0.0105 0.7996
|
||
5 N :dxz -0.0067 0.0151 0.1585 0.0410 0.0000 -0.2832 -0.0040
|
||
6 N :dxz -0.0233 -0.0329 -0.6884 -0.2308 -0.0000 2.0971 0.1269
|
||
7 N :dxz -0.0288 0.0238 0.8223 0.0683 0.0000 -0.6485 -0.0144
|
||
8 N :fxxx 0.0003 0.0209 -0.0098 0.0552 0.0150 0.0001 0.0754
|
||
9 N :fxyy 0.0003 0.0209 -0.0098 0.0552 -0.0449 0.0001 0.0754
|
||
10 N :fxzz 0.0027 0.0198 -0.0076 0.0591 0.0000 -0.0081 0.0832
|
||
11 N :fxxx -0.0004 0.3615 -0.1988 1.0340 -0.1373 0.1021 1.3414
|
||
12 N :fxyy -0.0004 0.3615 -0.1988 1.0340 0.4118 0.1021 1.3414
|
||
13 N :fxzz 0.0052 0.3561 -0.2087 1.0421 -0.0000 0.0252 1.2213
|
||
14 N :g500 0.0001 0.0061 0.0611 0.0235 0.0004 -0.1319 -0.0024
|
||
15 N :g500 0.0001 0.0061 0.0611 0.0235 -0.0012 -0.1319 -0.0024
|
||
16 N :g500 -0.0010 0.0050 0.0681 0.0180 0.0000 -0.1530 -0.0048
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.1641 0.0000 -1.0885 -3.9360
|
||
2 N :px 0.4431 -0.0000 0.4116 0.4679
|
||
3 N :px -0.7814 -0.0000 0.4279 5.3033
|
||
4 N :px -0.0585 0.0000 0.2709 0.7737
|
||
5 N :dxz 0.1391 -0.0000 -0.9884 0.6495
|
||
6 N :dxz -1.0750 0.0000 4.0156 -2.4589
|
||
7 N :dxz 0.5978 -0.0000 -0.4544 0.2319
|
||
8 N :fxxx -0.0082 0.0088 -0.0339 0.1540
|
||
9 N :fxyy -0.0082 -0.0265 -0.0339 0.1540
|
||
10 N :fxzz 0.0724 0.0000 0.2119 0.0603
|
||
11 N :fxxx 0.2749 -0.0210 0.0074 -0.5277
|
||
12 N :fxyy 0.2749 0.0630 0.0074 -0.5277
|
||
13 N :fxzz -0.5029 0.0000 -0.0458 -0.5093
|
||
14 N :g500 0.0558 -0.1312 -0.2940 0.2361
|
||
15 N :g500 0.0558 0.3937 -0.2940 0.2361
|
||
16 N :g500 0.0532 -0.0000 -0.5308 0.2596
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6373 -0.2812 0.0685 0.7454 0.0000 0.2873 -0.7077
|
||
2 N :py -0.0105 0.7570 -0.4537 2.2085 -0.0000 0.2949 2.0482
|
||
3 N :py -0.0218 -3.3106 2.0431 -9.0861 -0.0000 -1.0337 -9.0708
|
||
4 N :py -0.0290 1.1209 -0.3150 0.7648 -0.0000 0.0105 0.7996
|
||
5 N :dyz -0.0067 0.0151 0.1585 0.0410 0.0000 -0.2832 -0.0040
|
||
6 N :dyz -0.0233 -0.0329 -0.6884 -0.2308 0.0000 2.0971 0.1269
|
||
7 N :dyz -0.0288 0.0238 0.8223 0.0683 0.0000 -0.6485 -0.0144
|
||
8 N :fxxy 0.0003 0.0209 -0.0098 0.0552 -0.0449 0.0001 0.0754
|
||
9 N :fyyy 0.0003 0.0209 -0.0098 0.0552 0.0150 0.0001 0.0754
|
||
10 N :fyzz 0.0027 0.0198 -0.0076 0.0591 0.0000 -0.0081 0.0832
|
||
11 N :fxxy -0.0004 0.3615 -0.1988 1.0340 0.4118 0.1021 1.3414
|
||
12 N :fyyy -0.0004 0.3615 -0.1988 1.0340 -0.1373 0.1021 1.3414
|
||
13 N :fyzz 0.0052 0.3561 -0.2087 1.0421 0.0000 0.0252 1.2213
|
||
14 N :g500 0.0001 0.0061 0.0611 0.0235 -0.0012 -0.1319 -0.0024
|
||
15 N :g500 0.0001 0.0061 0.0611 0.0235 0.0004 -0.1319 -0.0024
|
||
16 N :g500 -0.0010 0.0050 0.0681 0.0180 -0.0000 -0.1530 -0.0048
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.1641 0.0000 -1.0885 -3.9360
|
||
2 N :py 0.4431 -0.0000 0.4116 0.4679
|
||
3 N :py -0.7814 -0.0000 0.4279 5.3033
|
||
4 N :py -0.0585 -0.0000 0.2709 0.7737
|
||
5 N :dyz 0.1391 0.0000 -0.9884 0.6495
|
||
6 N :dyz -1.0750 -0.0000 4.0156 -2.4589
|
||
7 N :dyz 0.5978 0.0000 -0.4544 0.2319
|
||
8 N :fxxy -0.0082 -0.0265 -0.0339 0.1540
|
||
9 N :fyyy -0.0082 0.0088 -0.0339 0.1540
|
||
10 N :fyzz 0.0724 0.0000 0.2119 0.0603
|
||
11 N :fxxy 0.2749 0.0630 0.0074 -0.5277
|
||
12 N :fyyy 0.2749 -0.0210 0.0074 -0.5277
|
||
13 N :fyzz -0.5029 -0.0000 -0.0458 -0.5093
|
||
14 N :g500 0.0558 0.3937 -0.2940 0.2361
|
||
15 N :g500 0.0558 -0.1312 -0.2940 0.2361
|
||
16 N :g500 0.0532 0.0000 -0.5308 0.2596
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1573 -0.2192 -0.3163 0.0000 0.1430 2.3966 0.9034
|
||
2 N :dxy -0.6933 1.4371 2.1899 -0.0000 -0.7725 -9.1618 -3.2346
|
||
3 N :dxy 0.6576 -0.3994 -0.4203 0.0000 0.1094 0.6770 0.2400
|
||
4 N :fxyz -0.0043 0.0479 -0.0472 -0.0000 -0.2548 -0.2939 0.7441
|
||
5 N :fxyz 0.0029 -0.5076 0.4013 -0.0000 0.1541 0.0722 -0.3464
|
||
6 N :g500 0.0661 -0.1051 -0.1517 0.1999 0.0049 0.9533 0.2871
|
||
7 N :g500 0.0661 -0.1051 -0.1517 -0.1999 0.0049 0.9533 0.2871
|
||
8 N :g500 0.0675 -0.1169 -0.1333 0.0000 0.4413 0.8565 0.4845
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.1347
|
||
2 N :dxy 13.2682
|
||
3 N :dxy -0.6801
|
||
4 N :fxyz -0.0649
|
||
5 N :fxyz 0.0628
|
||
6 N :g500 -1.4837
|
||
7 N :g500 -1.4837
|
||
8 N :g500 -1.4581
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7090 -0.0025 0.0171 -0.1015 -0.0011 -0.0000 0.1341
|
||
2 N :s 0.0071 0.6335 -0.1697 -0.3194 0.4395 -0.0000 0.6151
|
||
3 N :s 0.0011 0.0055 0.0614 1.2735 0.5982 0.0000 -1.0942
|
||
4 N :s -0.0029 0.0364 -3.7598 2.7273 -5.3728 -0.0000 -9.8404
|
||
5 N :s -0.0045 0.0186 -7.4491 -23.2718 -13.3684 -0.0000 5.9183
|
||
6 N :pz -0.0080 0.3243 -0.0449 0.1789 -0.4516 -0.0000 0.8428
|
||
7 N :pz 0.0049 0.0015 -0.5858 0.2452 -0.8574 -0.0000 -1.6205
|
||
8 N :pz 0.0011 -0.0606 5.1691 -0.7601 8.0737 0.0000 13.0583
|
||
9 N :pz 0.0023 -0.0224 4.0761 6.3626 5.0050 0.0000 -0.1282
|
||
10 N :dxx -0.0005 0.0020 -0.0033 0.0377 0.0176 0.0791 -0.0431
|
||
11 N :dyy -0.0005 0.0020 -0.0033 0.0377 0.0176 -0.0791 -0.0431
|
||
12 N :dzz -0.0008 0.0012 -0.0151 0.0337 -0.0217 0.0000 -0.0552
|
||
13 N :dxx 0.0006 -0.0000 0.0053 0.0773 0.0549 -0.3599 -0.0633
|
||
14 N :dyy 0.0006 -0.0000 0.0053 0.0773 0.0549 0.3599 -0.0633
|
||
15 N :dzz 0.0022 -0.0055 -0.0715 0.1389 -0.0920 0.0000 -0.3107
|
||
16 N :dxx 0.0005 0.0066 -0.0193 1.4539 0.5226 0.5698 -1.3684
|
||
17 N :dyy 0.0005 0.0066 -0.0193 1.4539 0.5226 -0.5698 -1.3684
|
||
18 N :dzz 0.0007 0.0055 -1.1907 1.2714 -1.6566 -0.0000 -3.6571
|
||
19 N :fxxz -0.0002 0.0004 -0.0110 0.0058 -0.0163 0.0046 -0.0341
|
||
20 N :fyyz -0.0002 0.0004 -0.0110 0.0058 -0.0163 -0.0046 -0.0341
|
||
22 N :fxxz 0.0001 0.0041 -0.3016 0.0863 -0.4569 -0.0298 -0.7910
|
||
23 N :fyyz 0.0001 0.0041 -0.3016 0.0863 -0.4569 0.0298 -0.7910
|
||
24 N :fzzz 0.0001 0.0035 -0.1665 0.0951 -0.2291 -0.0000 -0.4986
|
||
25 N :g500 -0.0001 0.0003 0.0015 0.0136 0.0085 0.0316 -0.0100
|
||
26 N :g500 -0.0002 0.0007 0.0030 0.0272 0.0170 -0.0000 -0.0199
|
||
27 N :g500 -0.0003 0.0009 -0.0040 0.0208 0.0010 0.0367 -0.0273
|
||
28 N :g500 -0.0001 0.0003 0.0015 0.0136 0.0085 -0.0316 -0.0100
|
||
29 N :g500 -0.0003 0.0009 -0.0040 0.0208 0.0010 -0.0367 -0.0273
|
||
30 N :g500 -0.0003 0.0006 -0.0186 0.0108 -0.0265 -0.0000 -0.0511
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1897 -0.0692 0.0000 0.3766 -0.0816
|
||
2 N :s 1.2827 -0.2465 0.0000 0.7944 -0.2955
|
||
3 N :s -2.9044 -0.5535 -0.0000 -7.1361 0.7934
|
||
4 N :s 7.8689 22.1273 0.0000 11.8546 -3.1109
|
||
5 N :s 23.2840 6.9951 0.0000 17.4814 3.2441
|
||
6 N :pz -0.4671 0.8507 0.0000 0.1051 -0.0602
|
||
7 N :pz 0.6140 4.6913 0.0000 -0.7367 -1.5510
|
||
8 N :pz -8.6724 -34.9117 -0.0000 -0.6605 5.2598
|
||
9 N :pz -6.3424 -3.6269 -0.0000 -3.9066 -0.8047
|
||
10 N :dxx -0.0705 0.0107 -0.1304 -0.1738 0.0093
|
||
11 N :dyy -0.0705 0.0107 0.1304 -0.1738 0.0093
|
||
12 N :dzz -0.0382 0.0687 -0.0000 -0.1547 0.0759
|
||
13 N :dxx -0.1973 -0.0903 1.0042 -0.5043 0.1963
|
||
14 N :dyy -0.1973 -0.0903 -1.0042 -0.5043 0.1963
|
||
15 N :dzz -0.1508 0.5555 0.0000 -0.6980 -0.1925
|
||
16 N :dxx -2.2624 0.4122 -0.5039 -2.8522 -0.5128
|
||
17 N :dyy -2.2624 0.4122 0.5039 -2.8522 -0.5128
|
||
18 N :dzz 0.5391 5.6740 0.0000 -1.5450 -0.4712
|
||
19 N :fxxz 0.0098 0.0922 -0.0211 -0.0155 -0.0497
|
||
20 N :fyyz 0.0098 0.0922 0.0211 -0.0155 -0.0497
|
||
21 N :fzzz 0.0013 -0.0213 0.0000 0.0069 0.0067
|
||
22 N :fxxz 0.3800 2.2480 0.2752 -0.2475 0.0020
|
||
23 N :fyyz 0.3800 2.2480 -0.2752 -0.2475 0.0020
|
||
24 N :fzzz 0.1363 1.4094 0.0000 -0.3493 -0.6798
|
||
25 N :g500 -0.0308 -0.0096 -0.0596 -0.0671 -0.0019
|
||
26 N :g500 -0.0615 -0.0192 -0.0000 -0.1341 -0.0037
|
||
27 N :g500 -0.0349 0.0177 -0.0824 -0.1039 0.0272
|
||
28 N :g500 -0.0308 -0.0096 0.0596 -0.0671 -0.0019
|
||
29 N :g500 -0.0349 0.0177 0.0824 -0.1039 0.0272
|
||
30 N :g500 0.0102 0.1119 0.0000 -0.0488 0.0326
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6083 -0.5047 0.5567 -0.5239 -0.0000 0.4001 -0.5991
|
||
2 N :px 0.1392 0.8940 0.4978 -3.6332 -0.0000 -0.7437 3.2988
|
||
3 N :px -0.5857 -3.7219 -0.7551 15.9855 0.0000 0.8811 -15.5523
|
||
4 N :px 0.7226 2.3986 1.8029 -0.6262 -0.0000 -1.4783 0.6687
|
||
5 N :dxz 0.0010 -0.0210 -0.0934 -0.0547 0.0000 0.1199 0.0596
|
||
6 N :dxz 0.0264 0.0794 0.3563 0.2232 0.0000 -0.7801 -0.3480
|
||
7 N :dxz -0.0307 -0.3229 -2.6238 -2.4759 -0.0000 2.6321 2.1434
|
||
8 N :fxxx 0.0045 0.0229 0.0179 -0.0776 0.0166 -0.0358 0.0916
|
||
9 N :fxyy 0.0045 0.0229 0.0179 -0.0776 -0.0497 -0.0358 0.0916
|
||
10 N :fxzz 0.0024 0.0192 0.0059 -0.0698 0.0000 -0.0189 0.0994
|
||
11 N :fxxx 0.0676 0.3972 0.2138 -1.6005 -0.1728 -0.3566 1.9036
|
||
12 N :fxyy 0.0676 0.3972 0.2138 -1.6005 0.5183 -0.3566 1.9036
|
||
13 N :fxzz 0.0755 0.4605 0.5960 -1.2983 -0.0000 -1.4364 1.1266
|
||
14 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 -0.0005 0.0699 0.0273
|
||
15 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 0.0015 0.0699 0.0273
|
||
16 N :g500 -0.0019 -0.0119 -0.0773 -0.0692 -0.0000 0.1608 0.0892
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.0798 1.7678 0.0000
|
||
2 N :px -0.1515 -0.1715 -0.0000
|
||
3 N :px -1.8788 -0.5764 0.0000
|
||
4 N :px -0.6113 0.2082 -0.0000
|
||
5 N :dxz 0.2571 -0.5486 0.0000
|
||
6 N :dxz 0.2625 1.7593 -0.0000
|
||
7 N :dxz 2.0054 -1.5650 0.0000
|
||
8 N :fxxx -0.0166 -0.0062 0.0119
|
||
9 N :fxyy -0.0166 -0.0062 -0.0356
|
||
10 N :fxzz 0.0284 -0.0617 -0.0000
|
||
11 N :fxxx 0.0518 0.1093 0.0286
|
||
12 N :fxyy 0.0518 0.1093 -0.0857
|
||
13 N :fxzz -1.2730 1.0176 -0.0000
|
||
14 N :g500 0.1474 -0.1070 -0.1669
|
||
15 N :g500 0.1474 -0.1070 0.5006
|
||
16 N :g500 0.1912 -0.6075 0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6083 -0.5047 0.5567 -0.5239 -0.0000 0.4001 -0.5991
|
||
2 N :py 0.1392 0.8940 0.4978 -3.6332 -0.0000 -0.7437 3.2988
|
||
3 N :py -0.5857 -3.7219 -0.7551 15.9855 0.0000 0.8811 -15.5523
|
||
4 N :py 0.7226 2.3986 1.8029 -0.6262 -0.0000 -1.4783 0.6687
|
||
5 N :dyz 0.0010 -0.0210 -0.0934 -0.0547 0.0000 0.1199 0.0596
|
||
6 N :dyz 0.0264 0.0794 0.3563 0.2232 -0.0000 -0.7801 -0.3480
|
||
7 N :dyz -0.0307 -0.3229 -2.6238 -2.4759 0.0000 2.6321 2.1434
|
||
8 N :fxxy 0.0045 0.0229 0.0179 -0.0776 -0.0497 -0.0358 0.0916
|
||
9 N :fyyy 0.0045 0.0229 0.0179 -0.0776 0.0166 -0.0358 0.0916
|
||
10 N :fyzz 0.0024 0.0192 0.0059 -0.0698 0.0000 -0.0189 0.0994
|
||
11 N :fxxy 0.0676 0.3972 0.2138 -1.6005 0.5183 -0.3566 1.9036
|
||
12 N :fyyy 0.0676 0.3972 0.2138 -1.6005 -0.1728 -0.3566 1.9036
|
||
13 N :fyzz 0.0755 0.4605 0.5960 -1.2983 -0.0000 -1.4364 1.1266
|
||
14 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 0.0015 0.0699 0.0273
|
||
15 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 -0.0005 0.0699 0.0273
|
||
16 N :g500 -0.0019 -0.0119 -0.0773 -0.0692 0.0000 0.1608 0.0892
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.0798 1.7678 0.0000
|
||
2 N :py -0.1515 -0.1715 -0.0000
|
||
3 N :py -1.8788 -0.5764 0.0000
|
||
4 N :py -0.6113 0.2082 -0.0000
|
||
5 N :dyz 0.2571 -0.5486 0.0000
|
||
6 N :dyz 0.2625 1.7593 -0.0000
|
||
7 N :dyz 2.0054 -1.5650 0.0000
|
||
8 N :fxxy -0.0166 -0.0062 -0.0356
|
||
9 N :fyyy -0.0166 -0.0062 0.0119
|
||
10 N :fyzz 0.0284 -0.0617 0.0000
|
||
11 N :fxxy 0.0518 0.1093 -0.0857
|
||
12 N :fyyy 0.0518 0.1093 0.0286
|
||
13 N :fyzz -1.2730 1.0176 -0.0000
|
||
14 N :g500 0.1474 -0.1070 0.5006
|
||
15 N :g500 0.1474 -0.1070 -0.1669
|
||
16 N :g500 0.1912 -0.6075 0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1581 -0.2607 0.0640 0.0000 1.1473 0.7496 0.1895
|
||
2 N :dxy -0.7198 2.0084 -0.7455 -0.0000 -3.9107 -1.4289 1.7614
|
||
3 N :dxy 1.1397 -1.0077 -0.3661 0.0000 0.7968 0.0568 -0.1183
|
||
4 N :fxyz 0.0091 -0.0421 -0.0905 -0.0000 0.3723 -0.7057 0.3631
|
||
5 N :fxyz -0.0596 0.5505 1.2347 0.0000 -0.8198 0.5104 0.3754
|
||
6 N :g500 0.0632 -0.1192 0.0262 0.2087 0.3300 0.0943 -0.1991
|
||
7 N :g500 0.0632 -0.1192 0.0262 -0.2087 0.3300 0.0943 -0.1991
|
||
8 N :g500 0.0735 -0.1647 0.0098 0.0000 0.9171 0.1512 -0.7618
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.5632
|
||
2 N :dxy 18.3105
|
||
3 N :dxy -1.1945
|
||
4 N :fxyz 0.0221
|
||
5 N :fxyz -0.4612
|
||
6 N :g500 -1.9725
|
||
7 N :g500 -1.9725
|
||
8 N :g500 -1.7041
|
||
|
||
Total CPU time used in SIRIUS : 0.63 seconds
|
||
Total wall time used in SIRIUS : 0.36 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:45:28 2020
|
||
Host name : nazare121
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6877
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.6844
|
||
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 : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3927174442840879
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3923902087323654
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3990222260791967
|
||
Iter. 3: Coupled cluster CC2 energy : -109.4001915256479549
|
||
Iter. 4: Coupled cluster CC2 energy : -109.4001115052871143
|
||
Iter. 5: Coupled cluster CC2 energy : -109.4001084277064564
|
||
Iter. 6: Coupled cluster CC2 energy : -109.4001110228290798
|
||
Iter. 7: Coupled cluster CC2 energy : -109.4001110008659481
|
||
Iter. 8: Coupled cluster CC2 energy : -109.4001109474916831
|
||
Iter. 9: Coupled cluster CC2 energy : -109.4001109324195227
|
||
Iter. 10: Coupled cluster CC2 energy : -109.4001109365953397
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.400110936595
|
||
Final 2-norm of the CC vector function: 1.84199034D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9881250998
|
||
|
||
Total MP2 energy: -109.3927174443
|
||
|
||
Total CC2 energy: -109.4001109366
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5799764298 15.7819614638
|
||
2 0.6794483306 18.4887295751
|
||
3 0.6926391655 18.8476704513
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.820134506801480
|
||
@@ 1 2 -108.720662605981687
|
||
@@ 1 3 -108.707471771094689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3863 %
|
||
|
||
Double Excitation Contribution : 5.6137 %
|
||
|
||
||T1||/||T2|| : 4.1005
|
||
|
||
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 | | 0.956941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.047756 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.101007 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.101007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194305
|
||
|
||
Printed all double excitations greater than 0.047386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8020 %
|
||
|
||
Double Excitation Contribution : 4.1980 %
|
||
|
||
||T1||/||T2|| : 4.7771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.792759 |
|
||
| 2 2 | 1 1 | 55 | | -0.355578 |
|
||
| 3 3 | 1 1 | 70 | | -0.355578 |
|
||
| 5 5 | 1 1 | 85 | | 0.250816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.049865 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.074500 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.074500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195757
|
||
|
||
Printed all double excitations greater than 0.040978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1391 %
|
||
|
||
Double Excitation Contribution : 2.8609 %
|
||
|
||
||T1||/||T2|| : 5.8270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.693642 |
|
||
| 3 3 | 1 1 | 70 | | -0.693642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | -0.041339 |
|
||
| 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | 0.041339 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.044185 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.044185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.197118
|
||
|
||
Printed all double excitations greater than 0.033829
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5433197285 14.7844818811
|
||
2 0.6625108064 18.0278360959
|
||
3 0.6736440765 18.3307877861
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.856791208095586
|
||
@@ 1 2 -108.737600130205536
|
||
@@ 1 3 -108.726466860106811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5910 % / 1.1056 %
|
||
|
||
||T1||/||T2|| : 7.6119
|
||
|
||
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 | | 0.966126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.034826 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.034826 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.046978 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.046978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.198296
|
||
|
||
|
||
Printed all double excitations greater than 0.026051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4308 % / 0.8814 %
|
||
|
||
||T1||/||T2|| : 8.6722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.787532 |
|
||
| 2 2 | 1 1 | 55 | | -0.258486 |
|
||
| 3 3 | 1 1 | 70 | | -0.258486 |
|
||
| 5 5 | 1 1 | 85 | | -0.454834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.032809 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.032809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4082 % / 0.7136 %
|
||
|
||
||T1||/||T2|| : 9.3885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.436478 |
|
||
| 2 2 | 1 1 | 55 | | 0.616312 |
|
||
| 3 3 | 1 1 | 70 | | 0.616312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.025690 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.021207 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.021207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021183
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
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 0.5134263531 13.9710417576
|
||
2 0.6261273537 17.0377919859
|
||
3 0.6356627804 17.2972641466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.886684583499417
|
||
@@ 2 2 -108.773983582895383
|
||
@@ 2 3 -108.764448156153435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3987 %
|
||
|
||
Double Excitation Contribution : 7.6013 %
|
||
|
||
||T1||/||T2|| : 3.4865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.939183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.119345 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.056110 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.149605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.192248
|
||
|
||
Printed all double excitations greater than 0.055141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2925 %
|
||
|
||
Double Excitation Contribution : 3.7075 %
|
||
|
||
||T1||/||T2|| : 5.0963
|
||
|
||
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 | | 0.816158 |
|
||
| 2 1 | 1 2 | 16 | | -0.529253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.058724 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.042738 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.053101 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.049680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196258
|
||
|
||
Printed all double excitations greater than 0.038509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2225 %
|
||
|
||
Double Excitation Contribution : 4.7775 %
|
||
|
||
||T1||/||T2|| : 4.4645
|
||
|
||
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 | | 0.555065 |
|
||
| 2 1 | 1 2 | 16 | | 0.793493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.048980 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.077988 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.080294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.195164
|
||
|
||
Printed all double excitations greater than 0.043715
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
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 0.4207378541 11.4488594001
|
||
2 0.6044234095 16.4471976218
|
||
3 0.6350142777 17.2796174885
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.979373082474766
|
||
@@ 2 2 -108.795687527082123
|
||
@@ 2 3 -108.765096658925017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4120 % / 1.1859 %
|
||
|
||
||T1||/||T2|| : 7.8476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.960302 |
|
||
| 6 5 | 2 1 | 67 | | -0.225702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.038870 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.052963 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.038999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.025281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4016 % / 0.7861 %
|
||
|
||
||T1||/||T2|| : 9.1212
|
||
|
||
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 | | 0.813910 |
|
||
| 2 1 | 1 2 | 16 | | -0.539438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.028778 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.026437 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.028028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4754 % / 1.1953 %
|
||
|
||
||T1||/||T2|| : 7.6718
|
||
|
||
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 | | 0.534501 |
|
||
| 2 1 | 1 2 | 16 | | 0.823584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.030201 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.040418 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025851
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
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 0.5134263531 13.9710417576
|
||
2 0.6261273537 17.0377919859
|
||
3 0.6356627804 17.2972641466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.886684583499402
|
||
@@ 3 2 -108.773983582895468
|
||
@@ 3 3 -108.764448156153591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3987 %
|
||
|
||
Double Excitation Contribution : 7.6013 %
|
||
|
||
||T1||/||T2|| : 3.4865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.939183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.149605 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.056110 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.119345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.192248
|
||
|
||
Printed all double excitations greater than 0.055141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2925 %
|
||
|
||
Double Excitation Contribution : 3.7075 %
|
||
|
||
||T1||/||T2|| : 5.0963
|
||
|
||
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 | | 0.816158 |
|
||
| 3 1 | 1 2 | 16 | | -0.529253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.042738 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.058724 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.049680 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.053101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196258
|
||
|
||
Printed all double excitations greater than 0.038509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2225 %
|
||
|
||
Double Excitation Contribution : 4.7775 %
|
||
|
||
||T1||/||T2|| : 4.4645
|
||
|
||
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 | | 0.555065 |
|
||
| 3 1 | 1 2 | 16 | | 0.793493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.048980 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.080294 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.077988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.195164
|
||
|
||
Printed all double excitations greater than 0.043715
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
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 0.4207378541 11.4488594002
|
||
2 0.6044234095 16.4471976218
|
||
3 0.6350142777 17.2796174885
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.979373082474766
|
||
@@ 3 2 -108.795687527082180
|
||
@@ 3 3 -108.765096658925188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4120 % / 1.1859 %
|
||
|
||
||T1||/||T2|| : 7.8476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.960302 |
|
||
| 7 5 | 2 1 | 67 | | -0.225702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.038999 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.052963 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.038870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.025281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4016 % / 0.7861 %
|
||
|
||
||T1||/||T2|| : 9.1212
|
||
|
||
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 | | 0.813910 |
|
||
| 3 1 | 1 2 | 16 | | -0.539438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.028778 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.028028 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.026437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4754 % / 1.1953 %
|
||
|
||
||T1||/||T2|| : 7.6718
|
||
|
||
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 | | 0.534501 |
|
||
| 3 1 | 1 2 | 16 | | 0.823584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.030201 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039138 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.040418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025851
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6926393675 18.8476759473
|
||
2 0.6977258030 18.9860848980
|
||
3 0.9673805536 26.3237639200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.707471569119278
|
||
@@ 4 2 -108.702385133616986
|
||
@@ 4 3 -108.432730383040280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6948 %
|
||
|
||
Double Excitation Contribution : 3.3052 %
|
||
|
||
||T1||/||T2|| : 5.4088
|
||
|
||
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 | | 0.692053 |
|
||
| 3 2 | 1 1 | 17 | | 0.692053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042015 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040477 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040477 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196667
|
||
|
||
Printed all double excitations greater than 0.036360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8966 %
|
||
|
||
Double Excitation Contribution : 3.1034 %
|
||
|
||
||T1||/||T2|| : 5.5877
|
||
|
||
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 | | 0.692829 |
|
||
| 3 2 | 1 1 | 17 | | -0.692829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.037489 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.037489 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.037489 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.037489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196872
|
||
|
||
Printed all double excitations greater than 0.035233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8386 %
|
||
|
||
Double Excitation Contribution : 5.1614 %
|
||
|
||
||T1||/||T2|| : 4.2865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.972820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.053677 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.090499 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.090499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.194770
|
||
|
||
Printed all double excitations greater than 0.045438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6857095584 18.6591062493
|
||
2 0.6982319880 18.9998588918
|
||
3 0.9616521854 26.1678870932
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.714401378224778
|
||
@@ 4 2 -108.701878948643483
|
||
@@ 4 3 -108.438458751199505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2249 % / 0.6990 %
|
||
|
||
||T1||/||T2|| : 10.3553
|
||
|
||
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 | | 0.699677 |
|
||
| 3 2 | 1 1 | 17 | | 0.699677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.003993 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.003993 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006159 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004849 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006729 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.004405 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004776 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010139 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.004689 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008537 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004849 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006729 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.004405 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006159 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | 0.004619 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008057 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.009268 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008057 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | -0.004619 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.006452 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.010176 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004776 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010139 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008537 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.004689 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006452 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010176 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | 0.004447 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.004185 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005096 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006625 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004316 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017128 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.004916 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008156 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016350 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010432 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008723 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.008384 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.012359 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009196 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010029 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007297 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.008478 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.008475 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.011499 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.004067 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.004220 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.003939 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.007697 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004627 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.003947 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | 0.004447 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | -0.004185 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005096 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006625 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004316 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016350 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008723 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.008384 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.012359 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009196 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010029 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017128 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.004916 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008156 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007297 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.008478 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008475 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011499 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.004067 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.004220 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.003939 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.007697 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004627 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.003947 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010432 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005376 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008938 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004549 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005376 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008938 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.004549 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.006551 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.009224 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.004884 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.015131 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005311 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005275 |
|
||
| 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | 0.004474 |
|
||
| 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | -0.004232 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.004691 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.005226 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.012456 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004670 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.004344 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.005226 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.012456 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004670 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004344 |
|
||
| 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.004474 |
|
||
| 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.004232 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.006551 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.004884 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.009224 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.015131 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005311 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005275 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.004691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.003845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9740 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2348 % / 0.7913 %
|
||
|
||
||T1||/||T2|| : 9.8216
|
||
|
||
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 | | 0.700268 |
|
||
| 3 2 | 1 1 | 17 | | -0.700268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006670 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006246 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006246 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.004874 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010290 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.004735 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.008751 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006246 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006246 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004671 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.009105 |
|
||
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | 0.005475 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.004671 |
|
||
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | 0.005475 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.004671 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.004957 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006557 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.004957 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | -0.004671 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.006512 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.010306 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004874 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010290 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008751 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.004735 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006512 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.010306 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.004500 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004234 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005157 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006691 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004353 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019740 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.004979 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.008358 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.018176 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011678 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.008486 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.008554 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.012569 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009273 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010149 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007367 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.008564 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.008584 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.011649 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004111 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.004273 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.007771 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004670 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | 0.004500 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | -0.004234 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005157 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006691 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004353 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018176 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008486 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.008554 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.012569 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009273 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010149 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019740 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.004979 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008358 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007367 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.008564 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008584 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011649 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.004111 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.004273 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.007771 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004670 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011678 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005416 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.009072 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004594 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005416 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.009072 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004594 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.007982 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.010354 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.007623 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.016944 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.005978 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.006016 |
|
||
| 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | -0.004501 |
|
||
| 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | 0.004270 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005404 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.005272 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.012566 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.004690 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | 0.004321 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.005272 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.012566 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004690 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004321 |
|
||
| 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.004501 |
|
||
| 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.004270 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.007982 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.007623 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.010354 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.016944 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005978 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006016 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.004052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4988 % / 1.1420 %
|
||
|
||
||T1||/||T2|| : 7.7424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.988735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.034091 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.034091 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.045273 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.045273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198352
|
||
|
||
|
||
Printed all double excitations greater than 0.025619
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
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 0.3930756807 10.6961333710
|
||
2 0.5647633052 15.3679912868
|
||
3 0.5926570385 16.1270183794
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.007035255898288
|
||
@@ 5 2 -108.835347631347332
|
||
@@ 5 3 -108.807453898095361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6965 %
|
||
|
||
Double Excitation Contribution : 2.3035 %
|
||
|
||
||T1||/||T2|| : 6.5124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.682458 |
|
||
| 7 3 | 1 1 | 73 | | 0.682458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.032425 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.032425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.197683
|
||
|
||
Printed all double excitations greater than 0.030355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9441 %
|
||
|
||
Double Excitation Contribution : 3.0559 %
|
||
|
||
||T1||/||T2|| : 5.6324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.321958 |
|
||
| 5 1 | 1 2 | 29 | | 0.218166 |
|
||
| 6 2 | 1 1 | 57 | | 0.620614 |
|
||
| 7 3 | 1 1 | 73 | | 0.620614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.012817 |
|
||
| 5 1 1 1 | 28 2 2 2 | 56 29 | 3276 | -0.010584 |
|
||
| 5 1 1 1 | 25 3 2 2 | 53 30 | 3388 | 0.009783 |
|
||
| 5 1 1 1 | 19 5 2 2 | 47 32 | 3612 | -0.007462 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.015939 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.009962 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | 3191 | -0.014423 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | 3193 | 0.007207 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | 3416 | 0.008649 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | 3206 | -0.014423 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | 3208 | 0.007207 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | 3431 | 0.008649 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.012111 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.029806 |
|
||
| 5 2 1 2 | 6 2 1 1 | 6 56 | 6331 | -0.013861 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | 6342 | -0.010147 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | 6343 | -0.023691 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | 6346 | -0.010854 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | 6359 | 0.016321 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 57 | 6441 | 0.015045 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | 6454 | -0.018229 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | 6456 | 0.012661 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.018610 |
|
||
| 5 2 1 2 | 2 3 2 1 | 30 57 | 6470 | 0.007021 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | 6566 | 0.007086 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | 6273 | -0.009913 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | 6385 | 0.010433 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.023714 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.007275 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.019691 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | -0.017578 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | 6304 | -0.008976 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | 6416 | -0.007782 |
|
||
| 1 2 5 2 | 26 2 1 1 | 114 56 | 6439 | -0.022951 |
|
||
| 1 2 5 2 | 23 3 1 1 | 111 57 | 6551 | 0.009020 |
|
||
| 1 2 5 2 | 25 3 1 1 | 113 57 | 6553 | -0.007450 |
|
||
| 1 2 5 2 | 20 4 1 1 | 108 58 | 6663 | -0.007261 |
|
||
| 1 2 5 2 | 22 4 1 1 | 110 58 | 6665 | 0.008599 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | 8065 | -0.009913 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.019691 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | -0.017578 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | 8096 | -0.008976 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | 8177 | 0.010433 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.023714 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.007275 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | 8208 | -0.007782 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | 8119 | -0.010147 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | 8120 | -0.023691 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | 8231 | -0.018229 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | 8233 | 0.012661 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | 8343 | 0.007086 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | 8123 | -0.010854 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.012111 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.029806 |
|
||
| 7 3 3 3 | 16 2 1 1 | 88 71 | 8138 | -0.013861 |
|
||
| 7 3 3 3 | 9 3 1 1 | 81 72 | 8246 | -0.022951 |
|
||
| 7 3 3 3 | 11 3 1 1 | 83 72 | 8248 | 0.015045 |
|
||
| 7 3 3 3 | 6 4 1 1 | 78 73 | 8358 | 0.009020 |
|
||
| 7 3 3 3 | 8 4 1 1 | 80 73 | 8360 | -0.007450 |
|
||
| 7 3 3 3 | 3 5 1 1 | 75 74 | 8470 | -0.007261 |
|
||
| 7 3 3 3 | 5 5 1 1 | 77 74 | 8472 | 0.008599 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | 8151 | 0.016321 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.018610 |
|
||
| 1 3 5 3 | 9 3 1 1 | 97 72 | 8262 | 0.007021 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | 9911 | 0.015110 |
|
||
| 5 5 1 5 | 22 3 1 1 | 22 87 | 9912 | -0.007658 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | 9913 | -0.010558 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | 9926 | 0.015110 |
|
||
| 5 5 1 5 | 9 3 2 1 | 37 87 | 9927 | -0.007658 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | 9928 | -0.010558 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.015694 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | 9942 | -0.008908 |
|
||
| 7 5 3 5 | 10 2 1 1 | 82 86 | 9857 | -0.008001 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.024425 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | 12897 | 0.007125 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | 12900 | 0.008421 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | 14323 | -0.009983 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | 12913 | 0.008515 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | 12938 | 0.008515 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.030666 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | 14243 | -0.008624 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.029959 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | 12947 | -0.010355 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | 14207 | -0.007147 |
|
||
| 5 1 2 2 | 18 2 1 1 | 50 32 | 15503 | 0.007535 |
|
||
| 5 1 2 2 | 16 4 1 1 | 48 34 | 15667 | -0.007353 |
|
||
| 5 1 2 2 | 14 5 1 1 | 46 35 | 15748 | -0.011414 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | 15692 | -0.007353 |
|
||
| 6 4 1 3 | 5 3 2 1 | 21 60 | 17798 | -0.011414 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | 18454 | -0.011495 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | 18535 | 0.007687 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | 19620 | 0.007125 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | 19623 | 0.008421 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | 19634 | 0.008515 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | 20938 | -0.007147 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | 21046 | -0.009983 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.030666 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | 20966 | -0.008624 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | 19644 | -0.008515 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.029959 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | 19670 | -0.010355 |
|
||
| 5 4 3 2 | 10 2 1 1 | 50 32 | 22226 | -0.011414 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | 23036 | -0.007353 |
|
||
| 8 1 2 3 | 8 4 1 1 | 40 42 | 23046 | 0.007353 |
|
||
| 8 1 2 3 | 6 5 1 1 | 38 43 | 23127 | -0.011414 |
|
||
| 5 1 3 3 | 2 2 1 1 | 42 40 | 22882 | 0.007535 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | 25177 | -0.011495 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | 25258 | 0.007687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.196920
|
||
|
||
Printed all double excitations greater than 0.006992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2233 %
|
||
|
||
Double Excitation Contribution : 5.7767 %
|
||
|
||
||T1||/||T2|| : 4.0387
|
||
|
||
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 | | 0.921306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.054494 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.099299 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.099299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9335
|
||
|
||
Printed all single excitations greater than 0.194137
|
||
|
||
Printed all double excitations greater than 0.048070
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
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 0.2950135666 8.0277275079
|
||
2 0.3356975764 9.1347957290
|
||
3 0.5729199701 15.5899454277
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.105097369993928
|
||
@@ 5 2 -109.064413360222645
|
||
@@ 5 3 -108.827190966506180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1607 % / 0.3460 %
|
||
|
||
||T1||/||T2|| : 14.0134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.674551 |
|
||
| 7 3 | 1 1 | 73 | | 0.674551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003446 |
|
||
| 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | 0.002902 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003432 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003446 |
|
||
| 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | 0.002902 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003432 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010715 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.003517 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007149 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008782 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003843 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006508 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.002971 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003735 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003105 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004646 |
|
||
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | 0.002899 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003105 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004646 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008782 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008981 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003843 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004056 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006508 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006482 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005560 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003673 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003292 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003128 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005650 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010715 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.003517 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007149 |
|
||
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.002899 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.002971 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003735 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003159 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.002995 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003159 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.002995 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.002986 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003193 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003336 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003646 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005177 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003181 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005177 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003181 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007615 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004230 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003696 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007615 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004230 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003696 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004122 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003024 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.004208 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004462 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003166 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004341 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007430 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.002933 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007516 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005438 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007516 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005438 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006336 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003729 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003176 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003151 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.002986 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003193 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003336 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003646 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007615 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004230 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003181 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005177 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003181 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003696 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007615 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004230 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003696 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004122 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003024 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005177 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007516 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005438 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004462 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003166 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006336 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003729 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003176 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004341 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007430 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.002933 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007516 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005438 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.004208 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003151 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003105 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003105 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008981 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004056 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005650 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006482 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005560 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003673 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003292 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.199493
|
||
|
||
|
||
Printed all double excitations greater than 0.002847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.4069 %
|
||
|
||
||T1||/||T2|| : 13.6096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.680100 |
|
||
| 7 3 | 1 1 | 73 | | -0.680100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003717 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003373 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003717 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003373 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011041 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.003656 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007302 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010792 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004399 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006594 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003821 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.007737 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003037 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006420 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003513 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004286 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003812 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003335 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003849 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003191 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003016 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004255 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003260 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.002937 |
|
||
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | 0.003099 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003191 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003260 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003016 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004255 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.002937 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007993 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.005107 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010792 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006771 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004399 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.007737 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003334 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003037 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006420 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004286 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003812 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003335 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003849 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006594 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011041 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.003656 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007302 |
|
||
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | -0.003099 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003821 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003513 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003044 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003267 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003370 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003705 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004882 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003124 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007590 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004324 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003690 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003856 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003053 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004284 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003191 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.004866 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004655 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003178 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.004391 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004507 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008074 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003157 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003030 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007201 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005316 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003112 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003133 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.003044 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003267 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003370 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003705 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003856 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003053 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004882 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003124 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007590 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004324 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003690 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004284 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003191 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003112 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004655 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003178 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.004391 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003030 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004507 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008074 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003157 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.007201 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005316 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.004866 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003133 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004094 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003714 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.003991 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003735 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003848 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.002981 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004094 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003714 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007993 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005107 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006771 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.003991 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003334 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003735 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003848 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.002981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.199462
|
||
|
||
|
||
Printed all double excitations greater than 0.002931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5852 % / 1.1505 %
|
||
|
||
||T1||/||T2|| : 7.5243
|
||
|
||
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 | | 0.964454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.046741 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.046741 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.033197 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.033197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198257
|
||
|
||
|
||
Printed all double excitations greater than 0.026349
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3425557409 9.3214158796
|
||
2 0.6694145319 18.2156960241
|
||
3 0.7554593625 20.5570949676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.057555195672464
|
||
@@ 6 2 -108.730696404666290
|
||
@@ 6 3 -108.644651574109886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1917 %
|
||
|
||
Double Excitation Contribution : 4.8083 %
|
||
|
||
||T1||/||T2|| : 4.4494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.951496 |
|
||
| 6 1 | 2 2 | 18 | | -0.197880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.047099 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.110058 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.088476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195132
|
||
|
||
Printed all double excitations greater than 0.043856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4274 %
|
||
|
||
Double Excitation Contribution : 3.5726 %
|
||
|
||
||T1||/||T2|| : 5.1953
|
||
|
||
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 | 33 | | 0.972344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.042576 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053827 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.052493 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.046940 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.196395
|
||
|
||
Printed all double excitations greater than 0.037803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2743 %
|
||
|
||
Double Excitation Contribution : 6.7257 %
|
||
|
||
||T1||/||T2|| : 3.7240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.949291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.112956 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.113983 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.053146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.193157
|
||
|
||
Printed all double excitations greater than 0.051868
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2970277623 8.0825365605
|
||
2 0.6585012622 17.9187308476
|
||
3 0.7470038565 20.3270089442
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.103083174313483
|
||
@@ 6 2 -108.741609674426272
|
||
@@ 6 3 -108.653107080143059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3583 % / 0.8545 %
|
||
|
||
||T1||/||T2|| : 9.0253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.965148 |
|
||
| 6 1 | 2 2 | 18 | | -0.224486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031842 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.042848 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198784
|
||
|
||
|
||
Printed all double excitations greater than 0.022025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3441 % / 0.8009 %
|
||
|
||
||T1||/||T2|| : 9.2914
|
||
|
||
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 | 33 | | 0.967390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026257 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.022926 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.029308 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.024721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4853 % / 1.2860 %
|
||
|
||
||T1||/||T2|| : 7.4469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.862568 |
|
||
| 6 1 | 2 2 | 18 | | 0.440466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.038611 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.042836 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.031647 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.044838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198221
|
||
|
||
|
||
Printed all double excitations greater than 0.026618
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3425557409 9.3214158796
|
||
2 0.6694145319 18.2156960241
|
||
3 0.7554593625 20.5570949676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.057555195672450
|
||
@@ 7 2 -108.730696404666304
|
||
@@ 7 3 -108.644651574110114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1917 %
|
||
|
||
Double Excitation Contribution : 4.8083 %
|
||
|
||
||T1||/||T2|| : 4.4494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.951496 |
|
||
| 7 1 | 2 2 | 18 | | -0.197880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.047099 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.088476 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.110058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195132
|
||
|
||
Printed all double excitations greater than 0.043856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4274 %
|
||
|
||
Double Excitation Contribution : 3.5726 %
|
||
|
||
||T1||/||T2|| : 5.1953
|
||
|
||
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 | 41 | | 0.972344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.042576 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.046940 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053827 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060572 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.052493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.196395
|
||
|
||
Printed all double excitations greater than 0.037803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2743 %
|
||
|
||
Double Excitation Contribution : 6.7257 %
|
||
|
||
||T1||/||T2|| : 3.7240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.949291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.053146 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.113983 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.112956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.193157
|
||
|
||
Printed all double excitations greater than 0.051868
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2970277623 8.0825365605
|
||
2 0.6585012622 17.9187308476
|
||
3 0.7470038565 20.3270089442
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.103083174313468
|
||
@@ 7 2 -108.741609674426286
|
||
@@ 7 3 -108.653107080143229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3583 % / 0.8545 %
|
||
|
||
||T1||/||T2|| : 9.0253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.965148 |
|
||
| 7 1 | 2 2 | 18 | | -0.224486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031709 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.042848 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198784
|
||
|
||
|
||
Printed all double excitations greater than 0.022025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3441 % / 0.8009 %
|
||
|
||
||T1||/||T2|| : 9.2914
|
||
|
||
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 | 41 | | 0.967390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.022926 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.024721 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026257 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.029308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4853 % / 1.2860 %
|
||
|
||
||T1||/||T2|| : 7.4469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.862568 |
|
||
| 7 1 | 2 2 | 18 | | 0.440466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.031647 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.044838 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.038611 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.042836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198221
|
||
|
||
|
||
Printed all double excitations greater than 0.026618
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3727500250 10.1430441451
|
||
2 0.3930756962 10.6961337925
|
||
3 0.8407945976 22.8791848363
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.027360911574362
|
||
@@ 8 2 -109.007035240409522
|
||
@@ 8 3 -108.559316339018508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0445 %
|
||
|
||
Double Excitation Contribution : 1.9555 %
|
||
|
||
||T1||/||T2|| : 7.0809
|
||
|
||
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 | 33 | | -0.680264 |
|
||
| 7 2 | 1 1 | 17 | | 0.680269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007663 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007663 |
|
||
| 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | 0.005620 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006713 |
|
||
| 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | -0.005620 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006713 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.007547 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.013869 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014198 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011531 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.008073 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.008525 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007624 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007205 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007860 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.005707 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009511 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.018823 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012020 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.008073 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010075 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.007858 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006011 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.008841 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.005908 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007839 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.013868 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014197 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011530 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.008073 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.008525 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.007859 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006010 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007625 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007205 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007860 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.005707 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008840 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.005908 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007839 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.007546 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009513 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.018824 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012021 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.008073 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010075 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | 0.006228 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.006677 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007003 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.007619 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.016136 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.008848 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.006493 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.010948 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006493 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007626 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016136 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.008848 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007626 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008952 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.006761 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.005875 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.010948 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008781 |
|
||
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.005616 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.008782 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.005616 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015728 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.015728 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011029 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011029 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006488 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006229 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.006677 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007003 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.007619 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.010949 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006493 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.010949 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.006493 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016136 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.008848 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007626 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.016136 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.008848 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007626 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008954 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.006761 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.005876 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.015727 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.008782 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.005616 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008782 |
|
||
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.005616 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015727 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011029 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011030 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006487 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.007547 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.008073 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.006486 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.006630 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006370 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006668 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010425 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006648 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.005861 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.006974 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.008073 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.007895 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.007859 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.008981 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.005624 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006217 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007518 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006010 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.010986 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010996 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009209 |
|
||
| 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | 0.005668 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.007547 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.008073 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.010988 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010996 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006645 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009211 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006666 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.006975 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.008073 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.006486 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.007894 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.007858 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.008983 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.005625 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006214 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007518 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006010 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.006631 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006370 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010427 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.005862 |
|
||
| 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | -0.005669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
Printed all double excitations greater than 0.005594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6965 %
|
||
|
||
Double Excitation Contribution : 2.3035 %
|
||
|
||
||T1||/||T2|| : 6.5124
|
||
|
||
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 | 33 | | 0.682458 |
|
||
| 7 2 | 1 1 | 17 | | 0.682458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032424 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.197683
|
||
|
||
Printed all double excitations greater than 0.030355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0564 %
|
||
|
||
Double Excitation Contribution : 3.9436 %
|
||
|
||
||T1||/||T2|| : 4.9354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.674623 |
|
||
| 7 2 | 2 1 | 18 | | 0.674379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.042510 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.042496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.196017
|
||
|
||
Printed all double excitations greater than 0.039717
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3356973701 9.1347901157
|
||
2 0.3718468017 10.1184661870
|
||
3 0.8330503447 22.6684529958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.064413566509614
|
||
@@ 8 2 -109.028264134941821
|
||
@@ 8 3 -108.567060591896904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.4069 %
|
||
|
||
||T1||/||T2|| : 13.6096
|
||
|
||
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 | 33 | | 0.680105 |
|
||
| 7 2 | 1 1 | 17 | | 0.680096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003717 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003717 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003373 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003373 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003192 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005786 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006595 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005428 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003791 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004250 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003251 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004013 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006993 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007853 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006274 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004639 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | -0.003145 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | 0.003227 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005787 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006595 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005428 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003791 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004250 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003334 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003251 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004013 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | -0.003146 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | 0.003227 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003192 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007992 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006992 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.005106 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007852 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006772 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006274 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004639 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003045 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003267 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003371 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003706 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007590 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004324 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003124 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003690 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003856 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003053 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004285 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003191 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004882 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.004866 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004655 |
|
||
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | -0.003178 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.004391 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003112 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004507 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008075 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003157 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003735 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003030 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007201 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005316 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003133 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003045 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003267 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003371 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003706 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004882 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003124 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003856 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003053 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007590 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004324 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003690 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004284 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003191 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007201 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004655 |
|
||
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | -0.003178 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.004391 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003030 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004507 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008075 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003157 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003112 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003735 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005316 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004866 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003133 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004094 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003714 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.002993 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003067 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004902 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003185 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003259 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003991 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.003821 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003848 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003016 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004255 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.002938 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003513 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.002981 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006307 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004069 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003177 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004094 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003714 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006772 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003991 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006306 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004069 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003185 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003176 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003259 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003821 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003848 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003016 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004255 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.002938 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003513 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.002981 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007993 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.002992 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.005106 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003068 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004901 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.199462
|
||
|
||
|
||
Printed all double excitations greater than 0.002931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1612 % / 0.5500 %
|
||
|
||
||T1||/||T2|| : 11.8150
|
||
|
||
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 | 33 | | 0.684491 |
|
||
| 7 2 | 1 1 | 17 | | -0.684456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003854 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003854 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003380 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003380 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.004320 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | -0.003796 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.003598 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.008156 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005218 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | 0.004216 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005578 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004735 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008175 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008453 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006643 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.005150 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | -0.003957 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | -0.003952 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003593 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.008155 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005219 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.004216 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | 0.003957 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | 0.003952 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005578 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003874 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004734 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.004320 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | 0.003796 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.008121 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.008180 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.006264 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008453 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007365 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006642 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | 0.005151 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003522 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003832 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004060 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004288 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004060 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.015866 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004332 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.009005 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.014509 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005424 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004706 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004950 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004721 |
|
||
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | -0.005720 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004530 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.008282 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.003957 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003477 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.005720 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.003522 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.003832 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.004289 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004060 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.015865 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.004332 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004059 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.014509 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005424 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004705 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004722 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | -0.003477 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | 0.005720 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004530 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008283 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003957 |
|
||
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.005720 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004947 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004320 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003795 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004516 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006365 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004129 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003526 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.003503 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003968 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003952 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004514 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003777 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.006714 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004218 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003497 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004320 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003796 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007365 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006715 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004218 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004129 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003499 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003503 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003968 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003952 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004515 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003777 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008118 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.006264 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004515 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006366 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003874 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.003373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3013 % / 0.9033 %
|
||
|
||
||T1||/||T2|| : 9.0564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.676197 |
|
||
| 7 2 | 2 1 | 18 | | 0.676116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | 0.004844 |
|
||
| 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | 0.004845 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.014508 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004448 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.006656 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.017748 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005544 |
|
||
| 1 3 5 2 | 1 11 1 1 | 89 27 | (+) 3079 | -0.004423 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006296 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.014509 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004448 |
|
||
| 5 2 1 3 | 5 4 2 1 | 33 35 | (+) 3943 | -0.004421 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018682 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006656 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009302 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006297 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.017745 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005544 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006415 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.005944 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.009271 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | 0.005978 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009531 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005131 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.006551 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005132 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.010653 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.007290 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.009237 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005999 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.005492 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.005499 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | -0.005976 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.009271 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009532 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006552 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006413 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.010650 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.005945 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | -0.006447 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | 0.006130 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006000 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.005493 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.005500 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.007291 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.009238 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.006433 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.016586 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007473 |
|
||
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005551 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006700 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.015108 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006493 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.006398 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.012621 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007281 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010564 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.006144 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.008008 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.011652 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006822 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.009417 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.009856 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.008514 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.010529 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | -0.007363 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.007729 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.010735 |
|
||
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007961 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014947 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.016897 |
|
||
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005685 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007474 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014946 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006434 |
|
||
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005552 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009305 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006496 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.016899 |
|
||
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005687 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006702 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.006396 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.012618 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007283 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010567 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.006144 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.008008 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.011656 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006823 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.009419 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.009858 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.008515 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.010531 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | -0.007366 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.007732 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.010736 |
|
||
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007963 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.016586 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018685 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.015111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.004390
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.4001109365953397
|
||
Iter. 1: Coupled cluster CCSD energy : -109.3718672255402424
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3824207364232137
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3845728609349948
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3852175170390666
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3853112654745985
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3853302414220394
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3853343575128321
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3853348351345147
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3853347587178746
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3853347900559072
|
||
Iter. 11: Coupled cluster CCSD energy : -109.3853347820574982
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.385334782057
|
||
Final 2-norm of the CC vector function: 1.88414632D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9881250998
|
||
|
||
Total RSTAR energy: -109.4001109366
|
||
|
||
Total CCSD energy: -109.3853347821
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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 0.5876802116 15.9915920292
|
||
2 0.6751944411 18.3729753545
|
||
3 0.6766927819 18.4137472794
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.797654570502061
|
||
@@ 1 2 -108.710140340911408
|
||
@@ 1 3 -108.708642000192441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8012 %
|
||
|
||
Double Excitation Contribution : 6.1988 %
|
||
|
||
||T1||/||T2|| : 3.8900
|
||
|
||
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 | | 0.950324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.054210 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.051768 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.051768 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.091538 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.091538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.193702
|
||
|
||
Printed all double excitations greater than 0.049795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2122 %
|
||
|
||
Double Excitation Contribution : 7.7878 %
|
||
|
||
||T1||/||T2|| : 3.4410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.670608 |
|
||
| 2 2 | 1 1 | 55 | | -0.405890 |
|
||
| 3 3 | 1 1 | 70 | | -0.405890 |
|
||
| 5 5 | 1 1 | 85 | | 0.361951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.056425 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.057944 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.056425 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.057944 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.092247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.192054
|
||
|
||
Printed all double excitations greater than 0.055813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0318 %
|
||
|
||
Double Excitation Contribution : 4.9682 %
|
||
|
||
||T1||/||T2|| : 4.3736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.685512 |
|
||
| 3 3 | 1 1 | 70 | | -0.685512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.054062 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.072953 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.054062 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.072953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.194969
|
||
|
||
Printed all double excitations greater than 0.044579
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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 0.5487683924 14.9327475684
|
||
2 0.6588368301 17.9278621161
|
||
3 0.6673236623 18.1588005683
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.836566389639970
|
||
@@ 1 2 -108.726497951938157
|
||
@@ 1 3 -108.718011119717161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3662 % / 1.1800 %
|
||
|
||
||T1||/||T2|| : 7.9795
|
||
|
||
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 | | 0.958043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.043781 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.043781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3796 % / 0.8595 %
|
||
|
||
||T1||/||T2|| : 8.9277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.410726 |
|
||
| 2 2 | 1 1 | 55 | | -0.581256 |
|
||
| 3 3 | 1 1 | 70 | | -0.581256 |
|
||
| 5 5 | 1 1 | 85 | | -0.306784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.023495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2643 % / 1.2355 %
|
||
|
||
||T1||/||T2|| : 8.1041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.754274 |
|
||
| 2 2 | 1 1 | 55 | | 0.356444 |
|
||
| 3 3 | 1 1 | 70 | | 0.356444 |
|
||
| 5 5 | 1 1 | 85 | | -0.377750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030102 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198495
|
||
|
||
|
||
Printed all double excitations greater than 0.024493
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.5003236719 13.6144996647
|
||
2 0.6179425353 16.8150717469
|
||
3 0.6394047126 17.3990873007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.885011110183015
|
||
@@ 2 2 -108.767392246786599
|
||
@@ 2 3 -108.745930069438359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8135 %
|
||
|
||
Double Excitation Contribution : 14.1865 %
|
||
|
||
||T1||/||T2|| : 2.4595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.902520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.133993 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.247754 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.110955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.185271
|
||
|
||
Printed all double excitations greater than 0.075330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9891 %
|
||
|
||
Double Excitation Contribution : 4.0109 %
|
||
|
||
||T1||/||T2|| : 4.8920
|
||
|
||
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 | | 0.959114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064731 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045337 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.040308 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.195948
|
||
|
||
Printed all double excitations greater than 0.040055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9146 %
|
||
|
||
Double Excitation Contribution : 6.0854 %
|
||
|
||
||T1||/||T2|| : 3.9285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.945891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.066067 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.086630 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.085531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.193819
|
||
|
||
Printed all double excitations greater than 0.049337
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.4151974925 11.2980984910
|
||
2 0.5978933028 16.2695043777
|
||
3 0.6331374732 17.2285470410
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.970137289574225
|
||
@@ 2 2 -108.787441479305897
|
||
@@ 2 3 -108.752197308856609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2415 % / 1.7635 %
|
||
|
||
||T1||/||T2|| : 6.9910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.956098 |
|
||
| 6 5 | 2 1 | 67 | | -0.232217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030744 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.071100 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.038856 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.197985
|
||
|
||
|
||
Printed all double excitations greater than 0.028320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2709 % / 0.8392 %
|
||
|
||
||T1||/||T2|| : 9.4381
|
||
|
||
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 | | 0.913897 |
|
||
| 2 1 | 1 2 | 16 | | -0.335047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.021745 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.021073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3250 % / 1.9938 %
|
||
|
||
||T1||/||T2|| : 6.4903
|
||
|
||
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 | | 0.316367 |
|
||
| 2 1 | 1 2 | 16 | | 0.926270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | 0.031348 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047871 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.042601 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.040460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.197668
|
||
|
||
|
||
Printed all double excitations greater than 0.030456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.5003236719 13.6144996647
|
||
2 0.6179425353 16.8150717469
|
||
3 0.6394047126 17.3990873007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.885011110183029
|
||
@@ 3 2 -108.767392246786599
|
||
@@ 3 3 -108.745930069438430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8135 %
|
||
|
||
Double Excitation Contribution : 14.1865 %
|
||
|
||
||T1||/||T2|| : 2.4595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.902520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.247754 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.133993 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.110955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.185271
|
||
|
||
Printed all double excitations greater than 0.075330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9891 %
|
||
|
||
Double Excitation Contribution : 4.0109 %
|
||
|
||
||T1||/||T2|| : 4.8920
|
||
|
||
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 | | 0.959114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045337 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064731 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.040308 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.195948
|
||
|
||
Printed all double excitations greater than 0.040055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9146 %
|
||
|
||
Double Excitation Contribution : 6.0854 %
|
||
|
||
||T1||/||T2|| : 3.9285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.945891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.066067 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.085531 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.086630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.193819
|
||
|
||
Printed all double excitations greater than 0.049337
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.4151974925 11.2980984910
|
||
2 0.5978933028 16.2695043777
|
||
3 0.6331374732 17.2285470410
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.970137289574240
|
||
@@ 3 2 -108.787441479305897
|
||
@@ 3 3 -108.752197308856665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2415 % / 1.7635 %
|
||
|
||
||T1||/||T2|| : 6.9910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.956098 |
|
||
| 7 5 | 2 1 | 67 | | -0.232217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.038856 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.071100 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030744 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.197985
|
||
|
||
|
||
Printed all double excitations greater than 0.028320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2709 % / 0.8392 %
|
||
|
||
||T1||/||T2|| : 9.4381
|
||
|
||
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 | | 0.913897 |
|
||
| 3 1 | 1 2 | 16 | | -0.335047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.021745 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.021073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3250 % / 1.9938 %
|
||
|
||
||T1||/||T2|| : 6.4903
|
||
|
||
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 | | 0.316367 |
|
||
| 3 1 | 1 2 | 16 | | 0.926270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | 0.031348 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047871 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.040460 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.042601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.197668
|
||
|
||
|
||
Printed all double excitations greater than 0.030456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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 0.6766925528 18.4137410466
|
||
2 0.6832705342 18.5927370243
|
||
3 0.8087837519 22.0081254144
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.708642229244134
|
||
@@ 4 2 -108.702064247901916
|
||
@@ 4 3 -108.576551030207071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0525 %
|
||
|
||
Double Excitation Contribution : 5.9475 %
|
||
|
||
||T1||/||T2|| : 3.9767
|
||
|
||
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 | | 0.681971 |
|
||
| 3 2 | 1 1 | 17 | | 0.681971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.061295 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.049009 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.061295 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.049009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.193961
|
||
|
||
Printed all double excitations greater than 0.048775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1336 %
|
||
|
||
Double Excitation Contribution : 4.8664 %
|
||
|
||
||T1||/||T2|| : 4.4214
|
||
|
||
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 | | 0.686116 |
|
||
| 3 2 | 1 1 | 17 | | -0.686116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.009377 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010406 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010406 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.009377 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013831 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.009578 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.008842 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.009025 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013831 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.009578 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.009025 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.025690 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.012937 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.028325 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.011097 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013831 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.009025 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.009578 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | 0.008842 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.013831 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.009025 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.009578 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.016324 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.016324 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.016324 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | 0.016324 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | 0.029332 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.025690 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.028325 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.012937 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.011097 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.029332 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | -0.010207 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.035550 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.011858 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.013333 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.035550 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.016577 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.027529 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.019434 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.018063 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.025636 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.018097 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | 0.010207 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.035550 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.016577 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.027529 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.019434 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.035550 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.011858 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.013333 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.018063 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.025636 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.018097 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.014085 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009898 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.016306 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009081 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.031194 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.012421 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.014085 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009898 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.010784 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.016306 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009081 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.031194 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.012421 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010784 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010553 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010553 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.039950 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.018996 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.038803 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014524 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.013247 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 41 | 21740 | 0.009563 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.010449 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.010435 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.039950 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.021894 |
|
||
| 4 5 5 1 | 3 6 1 2 | 51 34 | 21397 | -0.008859 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.035906 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014524 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.012263 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.010449 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.039950 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.021894 |
|
||
| 8 6 1 2 | 3 12 1 1 | 3 68 | 23253 | 0.008859 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.035906 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014524 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.012263 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.039950 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.018996 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.038803 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014524 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013247 |
|
||
| 8 7 1 3 | 2 2 2 1 | 10 74 | 23596 | -0.009563 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.010435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.195073
|
||
|
||
Printed all double excitations greater than 0.008824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0978 %
|
||
|
||
Double Excitation Contribution : 96.9022 %
|
||
|
||
||T1||/||T2|| : 0.1788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | -0.169240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.364667 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.855655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
Printed all single excitations greater than 0.035201
|
||
|
||
Printed all double excitations greater than 0.196878
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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 0.6716237150 18.2758109526
|
||
2 0.6825758802 18.5738345283
|
||
3 0.7482589435 20.3611616014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.713711067086308
|
||
@@ 4 2 -108.702758901867838
|
||
@@ 4 3 -108.637075838509986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2144 % / 1.2629 %
|
||
|
||
||T1||/||T2|| : 8.1664
|
||
|
||
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 | | 0.697424 |
|
||
| 3 2 | 1 1 | 17 | | 0.697424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.035500 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.024710 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.035500 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.024710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198517
|
||
|
||
|
||
Printed all double excitations greater than 0.024309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2787 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2340 % / 1.4873 %
|
||
|
||
||T1||/||T2|| : 7.5562
|
||
|
||
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 | | 0.697349 |
|
||
| 3 2 | 1 1 | 17 | | -0.697349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.040472 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.027330 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.040472 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.027330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198271
|
||
|
||
|
||
Printed all double excitations greater than 0.026239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1123 % / 96.5977 %
|
||
|
||
||T1||/||T2|| : 0.1844
|
||
|
||
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 | | 0.125174 |
|
||
| 3 2 | 1 1 | 17 | | 0.125174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.463193 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.441852 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.441852 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.463193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9224
|
||
|
||
|
||
Printed all single excitations greater than 0.036276
|
||
|
||
|
||
Printed all double excitations greater than 0.196683
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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 0.3764874387 10.2447443455
|
||
2 0.5628751056 15.3166107620
|
||
3 0.6046532609 16.4534521969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.008847343326593
|
||
@@ 5 2 -108.822459676410915
|
||
@@ 5 3 -108.780681521131655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3867 %
|
||
|
||
Double Excitation Contribution : 3.6133 %
|
||
|
||
||T1||/||T2|| : 5.1648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.676839 |
|
||
| 7 3 | 1 1 | 73 | | 0.676839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.055968 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.039693 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.055968 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.039693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.196353
|
||
|
||
Printed all double excitations greater than 0.038018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9854 %
|
||
|
||
Double Excitation Contribution : 4.0146 %
|
||
|
||
||T1||/||T2|| : 4.8897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.339930 |
|
||
| 5 1 | 1 2 | 29 | | 0.220215 |
|
||
| 6 2 | 1 1 | 57 | | 0.609453 |
|
||
| 7 3 | 1 1 | 73 | | 0.609453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047552 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.195944
|
||
|
||
Printed all double excitations greater than 0.040073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2360 %
|
||
|
||
Double Excitation Contribution : 5.7640 %
|
||
|
||
||T1||/||T2|| : 4.0434
|
||
|
||
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 | | 0.920547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.049506 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.063979 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.086128 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.086128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9321
|
||
|
||
Printed all single excitations greater than 0.194150
|
||
|
||
Printed all double excitations greater than 0.048017
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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 0.2744793460 7.4689629412
|
||
2 0.3199924542 8.7074376159
|
||
3 0.5791490531 15.7594473988
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.110855436075141
|
||
@@ 5 2 -109.065342327842870
|
||
@@ 5 3 -108.806185728953693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 0.4338 %
|
||
|
||
||T1||/||T2|| : 12.9838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.673505 |
|
||
| 7 3 | 1 1 | 73 | | 0.673505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003605 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003491 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003605 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003491 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009235 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005147 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006511 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004426 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003548 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004282 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003327 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003159 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005391 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003215 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003327 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003159 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005391 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003215 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006511 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009237 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004265 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004426 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006039 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005367 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003625 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003211 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005577 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009235 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005147 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003548 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004282 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003142 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003213 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003142 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003213 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003579 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003776 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004138 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003141 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007260 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003362 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004098 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007260 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004098 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008961 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004860 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004234 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008961 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004860 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004234 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003141 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004811 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003877 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003981 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003442 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003879 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007500 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003743 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004414 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003116 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003488 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.010372 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004163 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009464 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003116 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006452 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009464 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003116 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006452 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006277 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003668 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004032 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003579 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003776 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004138 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008961 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004860 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003141 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004098 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003442 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003879 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007260 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003362 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004098 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004234 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003141 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008961 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004860 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004234 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004811 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003877 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003981 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007260 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009464 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003116 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006452 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004414 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003116 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006277 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003668 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003488 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010372 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004163 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009464 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003116 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006452 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007500 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003743 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004032 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003327 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003327 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009237 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004265 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005577 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006039 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005367 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003625 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.199409
|
||
|
||
|
||
Printed all double excitations greater than 0.003072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1029 % / 0.5368 %
|
||
|
||
||T1||/||T2|| : 12.4629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.679023 |
|
||
| 7 3 | 1 1 | 73 | | -0.679023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003734 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003442 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003734 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003442 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009171 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004903 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004179 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012160 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006045 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007311 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004387 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008485 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003583 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006967 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003981 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004761 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004022 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003559 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003913 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005112 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003252 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003275 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003252 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005112 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003275 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004226 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004179 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003466 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012160 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004259 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006045 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008485 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003583 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006967 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004761 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004022 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003559 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003913 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007311 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009171 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004903 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004387 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003981 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003713 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003727 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004250 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007167 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003421 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004084 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009165 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005139 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004263 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004159 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003451 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004695 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004060 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004160 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003979 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003877 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007952 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003847 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004449 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005228 |
|
||
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003346 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003856 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.010734 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004203 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009330 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006394 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003243 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004016 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003713 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003727 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004250 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004159 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003451 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003979 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003877 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007167 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003421 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004084 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009165 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005139 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004263 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004695 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004060 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004160 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003243 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004449 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005228 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003346 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003856 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010734 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004203 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009330 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006394 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.007952 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003847 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004016 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004240 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004931 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003546 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004309 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004780 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005591 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003873 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005667 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004073 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004240 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004931 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003546 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004309 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004226 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004780 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003466 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004259 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005591 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003873 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005667 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.003199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3163 % / 1.2634 %
|
||
|
||
||T1||/||T2|| : 7.8931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.208758 |
|
||
| 5 1 | 1 2 | 29 | | 0.945513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.040195 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.040195 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.025302 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.025302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198414
|
||
|
||
|
||
Printed all double excitations greater than 0.025138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.3412478476 9.2858262928
|
||
2 0.6599729395 17.9587772243
|
||
3 0.7574332404 20.6108069188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.044086934423277
|
||
@@ 6 2 -108.725361842579261
|
||
@@ 6 3 -108.627901541623942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1772 %
|
||
|
||
Double Excitation Contribution : 5.8228 %
|
||
|
||
||T1||/||T2|| : 4.0217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.945238 |
|
||
| 6 1 | 2 2 | 18 | | -0.202735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.134874 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.084454 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.048649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194090
|
||
|
||
Printed all double excitations greater than 0.048261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5252 %
|
||
|
||
Double Excitation Contribution : 4.4748 %
|
||
|
||
||T1||/||T2|| : 4.6203
|
||
|
||
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 | 33 | | 0.966807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.050757 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.045387 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058064 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.044514 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.043298 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.051493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195474
|
||
|
||
Printed all double excitations greater than 0.042308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4336 %
|
||
|
||
Double Excitation Contribution : 7.5664 %
|
||
|
||
||T1||/||T2|| : 3.4952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.839144 |
|
||
| 6 1 | 2 2 | 18 | | 0.447776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.060348 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.082559 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.096675 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.070192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.192285
|
||
|
||
Printed all double excitations greater than 0.055014
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.2930587275 7.9745336302
|
||
2 0.6494026871 17.6711460258
|
||
3 0.7417673908 20.1845174647
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.092276054552144
|
||
@@ 6 2 -108.735932094951067
|
||
@@ 6 3 -108.643567391285998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2432 % / 1.0346 %
|
||
|
||
||T1||/||T2|| : 8.7899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.962638 |
|
||
| 6 1 | 2 2 | 18 | | -0.231896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029454 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048238 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2698 % / 1.0256 %
|
||
|
||
||T1||/||T2|| : 8.7293
|
||
|
||
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 | 33 | | 0.969297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.024122 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.025088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198700
|
||
|
||
|
||
Printed all double excitations greater than 0.022763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2161 % / 2.2492 %
|
||
|
||
||T1||/||T2|| : 6.2900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.794149 |
|
||
| 6 1 | 2 2 | 18 | | 0.546634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033606 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.036225 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.035899 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.042440 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.059520 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.041237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.197519
|
||
|
||
|
||
Printed all double excitations greater than 0.031402
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.3412478476 9.2858262928
|
||
2 0.6599729395 17.9587772243
|
||
3 0.7574332404 20.6108069188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.044086934423277
|
||
@@ 7 2 -108.725361842579261
|
||
@@ 7 3 -108.627901541624013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1772 %
|
||
|
||
Double Excitation Contribution : 5.8228 %
|
||
|
||
||T1||/||T2|| : 4.0217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.945238 |
|
||
| 7 1 | 2 2 | 18 | | -0.202735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.084454 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.134874 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.048649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194090
|
||
|
||
Printed all double excitations greater than 0.048261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5252 %
|
||
|
||
Double Excitation Contribution : 4.4748 %
|
||
|
||
||T1||/||T2|| : 4.6203
|
||
|
||
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 | 41 | | 0.966807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.050757 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.044514 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.043298 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.045387 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.051493 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195474
|
||
|
||
Printed all double excitations greater than 0.042308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4336 %
|
||
|
||
Double Excitation Contribution : 7.5664 %
|
||
|
||
||T1||/||T2|| : 3.4952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.839144 |
|
||
| 7 1 | 2 2 | 18 | | 0.447776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.060348 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.096675 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.082559 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.070192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.192285
|
||
|
||
Printed all double excitations greater than 0.055014
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.2930587275 7.9745336302
|
||
2 0.6494026871 17.6711460258
|
||
3 0.7417673908 20.1845174647
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.092276054552158
|
||
@@ 7 2 -108.735932094951082
|
||
@@ 7 3 -108.643567391286069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2432 % / 1.0346 %
|
||
|
||
||T1||/||T2|| : 8.7899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.962638 |
|
||
| 7 1 | 2 2 | 18 | | -0.231896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026450 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048238 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2698 % / 1.0256 %
|
||
|
||
||T1||/||T2|| : 8.7293
|
||
|
||
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 | 41 | | 0.969297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.024122 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.025088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198700
|
||
|
||
|
||
Printed all double excitations greater than 0.022763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2161 % / 2.2492 %
|
||
|
||
||T1||/||T2|| : 6.2900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.794149 |
|
||
| 7 1 | 2 2 | 18 | | 0.546634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033606 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.042440 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.036225 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.035899 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.041237 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.059520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.197519
|
||
|
||
|
||
Printed all double excitations greater than 0.031402
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
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 0.3598820789 9.7928895185
|
||
2 0.3764876861 10.2447510765
|
||
3 0.8268136264 22.4987432572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.025452703185650
|
||
@@ 8 2 -109.008847095969273
|
||
@@ 8 3 -108.558521155688311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4336 %
|
||
|
||
Double Excitation Contribution : 2.5664 %
|
||
|
||
||T1||/||T2|| : 6.1615
|
||
|
||
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 | 33 | | -0.677465 |
|
||
| 7 2 | 1 1 | 17 | | 0.677465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007380 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007380 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006587 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006587 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009832 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007137 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.008898 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.017356 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012748 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011569 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010930 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007805 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008288 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007235 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008183 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.010102 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019396 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012419 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010930 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010201 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011470 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008224 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011220 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008252 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.017356 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012748 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011569 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010930 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007805 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011470 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008224 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008288 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007235 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008183 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011221 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008252 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009832 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007137 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.008898 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.010102 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019396 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012419 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010930 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010201 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007633 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007222 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008445 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.018135 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010125 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008184 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.014621 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008184 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008318 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018135 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010125 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008318 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008885 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008273 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008476 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.014621 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010475 |
|
||
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006681 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010475 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006681 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019328 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019328 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013002 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013002 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008663 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007633 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007222 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008445 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.014621 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008184 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.014621 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008184 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018135 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010125 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008318 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.018135 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010125 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008318 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008885 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008273 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008476 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019328 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010475 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006681 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010475 |
|
||
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006681 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019328 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013002 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013002 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008663 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009832 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007137 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010930 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010011 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010517 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008652 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013117 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008721 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007083 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.007367 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.008898 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010930 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007616 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008957 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011470 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.010253 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006686 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008027 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008224 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017165 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010184 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009832 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007137 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010930 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007616 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017165 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008721 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010184 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008652 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.007367 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.008898 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010930 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010011 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008957 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011470 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.010253 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006686 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008027 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008224 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010517 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013117 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.197417
|
||
|
||
Printed all double excitations greater than 0.006408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3867 %
|
||
|
||
Double Excitation Contribution : 3.6133 %
|
||
|
||
||T1||/||T2|| : 5.1649
|
||
|
||
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 | 33 | | 0.676835 |
|
||
| 7 2 | 1 1 | 17 | | 0.676835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055961 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.039698 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055961 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.039698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.196353
|
||
|
||
Printed all double excitations greater than 0.038017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4339 %
|
||
|
||
Double Excitation Contribution : 6.5661 %
|
||
|
||
||T1||/||T2|| : 3.7722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.663480 |
|
||
| 7 2 | 2 1 | 18 | | 0.663266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.058824 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.058810 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.065437 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.054911 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.054926 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.065452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.193322
|
||
|
||
Printed all double excitations greater than 0.051249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
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 0.3199923430 8.7074345889
|
||
2 0.3537873141 9.6270425324
|
||
3 0.8195160055 22.3001648905
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.065342439082428
|
||
@@ 8 2 -109.031547467962938
|
||
@@ 8 3 -108.565818776606619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1029 % / 0.5368 %
|
||
|
||
||T1||/||T2|| : 12.4631
|
||
|
||
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 | 33 | | 0.679019 |
|
||
| 7 2 | 1 1 | 17 | | 0.679019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003734 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003734 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003443 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003443 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004986 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006064 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004545 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003249 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005224 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004218 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008363 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007460 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006404 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004354 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004986 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006064 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004545 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003249 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005224 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004218 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.004230 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008363 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003465 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007460 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004259 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006404 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004354 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003712 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003727 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004249 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009166 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005140 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004084 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.003983 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003873 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003421 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004263 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004159 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003451 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004694 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004059 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004161 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007165 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007950 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003846 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004449 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005228 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003346 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003243 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.003856 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.010734 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004204 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003873 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009330 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006393 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004016 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003712 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003727 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004249 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003421 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007165 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004084 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004159 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003451 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009166 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005140 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004263 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004694 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004059 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004161 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.003983 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003873 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009330 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004449 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005228 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003346 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.003856 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.010734 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004204 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003243 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003873 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006393 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007950 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003846 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004016 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004240 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004932 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003546 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003515 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004645 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006120 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004088 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003457 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003251 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004309 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005591 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003503 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004385 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005668 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005114 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003275 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003981 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004072 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005585 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006152 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004240 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004932 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003546 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004259 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005591 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003503 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005585 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006152 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004088 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003251 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004309 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003515 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004385 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005668 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005114 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003275 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003981 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004072 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.004230 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003465 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004645 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006120 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.003199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1268 % / 0.8933 %
|
||
|
||
||T1||/||T2|| : 9.8507
|
||
|
||
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 | 33 | | 0.682349 |
|
||
| 7 2 | 1 1 | 17 | | -0.682349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028169 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2362 % / 1.5862 %
|
||
|
||
||T1||/||T2|| : 7.3398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.671848 |
|
||
| 7 2 | 2 1 | 18 | | 0.671815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.027727 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.027728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.198169
|
||
|
||
|
||
Printed all double excitations greater than 0.026999
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3853347820574982
|
||
Iter. 1: Coupled cluster CC3 energy : -109.4088776300772281
|
||
Iter. 2: Coupled cluster CC3 energy : -109.4066689190194239
|
||
Iter. 3: Coupled cluster CC3 energy : -109.4073721587306096
|
||
Iter. 4: Coupled cluster CC3 energy : -109.4074275245978214
|
||
Iter. 5: Coupled cluster CC3 energy : -109.4074356710479634
|
||
Iter. 6: Coupled cluster CC3 energy : -109.4074409486318444
|
||
Iter. 7: Coupled cluster CC3 energy : -109.4074433467494600
|
||
Iter. 8: Coupled cluster CC3 energy : -109.4074435967160781
|
||
Iter. 9: Coupled cluster CC3 energy : -109.4074436860953625
|
||
Iter. 10: Coupled cluster CC3 energy : -109.4074437059087188
|
||
Iter. 11: Coupled cluster CC3 energy : -109.4074437213593001
|
||
Iter. 12: Coupled cluster CC3 energy : -109.4074437224477094
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.407443722448
|
||
Final 2-norm of the CC vector function: 4.09115282D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9881250998
|
||
|
||
Total RSTAR energy: -109.3853347821
|
||
|
||
Total CC3 energy: -109.4074437224
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.676693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5811936153 15.8150827672
|
||
2 0.6471390250 17.6095486463
|
||
3 0.6648070469 18.0903199786
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.826250107115442
|
||
@@ 1 2 -108.760304697456633
|
||
@@ 1 3 -108.742636675549875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2383 %
|
||
|
||
Double Excitation Contribution : 8.7617 %
|
||
|
||
||T1||/||T2|| : 3.2270
|
||
|
||
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 | | 0.936584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067203 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.063172 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.063172 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.107710 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.107710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.191037
|
||
|
||
Printed all double excitations greater than 0.059200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.5641 %
|
||
|
||
Double Excitation Contribution : 67.4359 %
|
||
|
||
||T1||/||T2|| : 0.6949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.320431 |
|
||
| 2 2 | 1 1 | 55 | | -0.285224 |
|
||
| 3 3 | 1 1 | 70 | | -0.285224 |
|
||
| 5 5 | 1 1 | 85 | | 0.215874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.277134 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.169074 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.277134 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.169074 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.576996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9250
|
||
|
||
Printed all single excitations greater than 0.114130
|
||
|
||
Printed all double excitations greater than 0.164239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7301 %
|
||
|
||
Double Excitation Contribution : 7.2699 %
|
||
|
||
||T1||/||T2|| : 3.5715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.677106 |
|
||
| 3 3 | 1 1 | 70 | | -0.677106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.080714 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.087664 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.080714 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.087664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.192593
|
||
|
||
Printed all double excitations greater than 0.053926
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.664807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581224 15.815896
|
||
2 0.647388 17.616337
|
||
3 0.664879 18.092273
|
||
|
||
Converged root to diff. -0.000072 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.742564919218367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2526 %
|
||
|
||
Double Excitation Contribution : 8.7474 %
|
||
|
||
||T1||/||T2|| : 3.2299
|
||
|
||
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 | | 0.936665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067134 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.063126 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.063126 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.107635 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.107635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.191052
|
||
|
||
Printed all double excitations greater than 0.059152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.9111 %
|
||
|
||
Double Excitation Contribution : 67.0889 %
|
||
|
||
||T1||/||T2|| : 0.7004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.322639 |
|
||
| 2 2 | 1 1 | 55 | | -0.286660 |
|
||
| 3 3 | 1 1 | 70 | | -0.286660 |
|
||
| 5 5 | 1 1 | 85 | | 0.217118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.276325 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.168777 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.276325 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.168777 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.575178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9253
|
||
|
||
Printed all single excitations greater than 0.114736
|
||
|
||
Printed all double excitations greater than 0.163816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7352 %
|
||
|
||
Double Excitation Contribution : 7.2648 %
|
||
|
||
||T1||/||T2|| : 3.5728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.677124 |
|
||
| 3 3 | 1 1 | 70 | | -0.677124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.080691 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.087646 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.080691 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.087646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.192598
|
||
|
||
Printed all double excitations greater than 0.053907
|
||
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= 0.647388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581260 15.816896
|
||
2 0.647741 17.625937
|
||
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= 0.647741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581260 15.816892
|
||
2 0.647735 17.625779
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.759708232114207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2778 %
|
||
|
||
Double Excitation Contribution : 8.7222 %
|
||
|
||
||T1||/||T2|| : 3.2350
|
||
|
||
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 | | 0.936816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.066997 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.063028 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.063028 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.107487 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.107487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.191079
|
||
|
||
Printed all double excitations greater than 0.059067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.4166 %
|
||
|
||
Double Excitation Contribution : 66.5834 %
|
||
|
||
||T1||/||T2|| : 0.7084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.325901 |
|
||
| 2 2 | 1 1 | 55 | | -0.288687 |
|
||
| 3 3 | 1 1 | 70 | | -0.288687 |
|
||
| 5 5 | 1 1 | 85 | | 0.218935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.275184 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.168351 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.275184 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.168351 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.572519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9256
|
||
|
||
Printed all single excitations greater than 0.115614
|
||
|
||
Printed all double excitations greater than 0.163197
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.581260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581414 15.821079
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.581414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581414 15.821077
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.826029809518218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3696 %
|
||
|
||
Double Excitation Contribution : 8.6304 %
|
||
|
||
||T1||/||T2|| : 3.2538
|
||
|
||
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 | | 0.937364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.066571 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.062705 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.062705 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.107005 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.107005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.191175
|
||
|
||
Printed all double excitations greater than 0.058755
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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= 0.667324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5433762158 14.7860189797
|
||
2 0.6499147753 17.6850806535
|
||
3 0.6612570090 17.9937185328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.864067506610041
|
||
@@ 1 2 -108.757528947183047
|
||
@@ 1 3 -108.746186713472397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4753 % / 1.5321 %
|
||
|
||
||T1||/||T2|| : 6.9869
|
||
|
||
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 | | 0.955186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050782 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5757 % / 1.0020 %
|
||
|
||
||T1||/||T2|| : 7.8984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.251941 |
|
||
| 2 2 | 1 1 | 55 | | -0.644790 |
|
||
| 3 3 | 1 1 | 70 | | -0.644790 |
|
||
| 5 5 | 1 1 | 85 | | -0.210908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.032103 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.032004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198416
|
||
|
||
|
||
Printed all double excitations greater than 0.025121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3348 % / 1.7471 %
|
||
|
||
||T1||/||T2|| : 6.8582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.809049 |
|
||
| 2 2 | 1 1 | 55 | | 0.240728 |
|
||
| 3 3 | 1 1 | 70 | | 0.240728 |
|
||
| 5 5 | 1 1 | 85 | | -0.437294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.036915 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.036915 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.034655 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.034655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028857
|
||
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= 0.661257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543369 14.785824
|
||
2 0.649933 17.685577
|
||
3 0.661258 17.993749
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.746185593920487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4753 % / 1.5322 %
|
||
|
||
||T1||/||T2|| : 6.9868
|
||
|
||
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 | | 0.955198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050783 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5756 % / 1.0022 %
|
||
|
||
||T1||/||T2|| : 7.8981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.252462 |
|
||
| 2 2 | 1 1 | 55 | | -0.644643 |
|
||
| 3 3 | 1 1 | 70 | | -0.644643 |
|
||
| 5 5 | 1 1 | 85 | | -0.211195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.032095 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.031994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198416
|
||
|
||
|
||
Printed all double excitations greater than 0.025122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3348 % / 1.7468 %
|
||
|
||
||T1||/||T2|| : 6.8586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.808854 |
|
||
| 2 2 | 1 1 | 55 | | 0.241196 |
|
||
| 3 3 | 1 1 | 70 | | 0.241196 |
|
||
| 5 5 | 1 1 | 85 | | -0.437143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.036905 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.036905 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.034654 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.034654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028855
|
||
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= 0.649933
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543407 14.786860
|
||
2 0.650003 17.687483
|
||
|
||
Converged root to diff. -0.000070 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.757440653629402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4745 % / 1.5301 %
|
||
|
||
||T1||/||T2|| : 6.9918
|
||
|
||
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 | | 0.955222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050741 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.197985
|
||
|
||
|
||
Printed all double excitations greater than 0.028317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5748 % / 1.0009 %
|
||
|
||
||T1||/||T2|| : 7.9035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.252465 |
|
||
| 2 2 | 1 1 | 55 | | -0.644631 |
|
||
| 3 3 | 1 1 | 70 | | -0.644631 |
|
||
| 5 5 | 1 1 | 85 | | -0.211239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.032061 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.031974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025105
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.543407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543613 14.792466
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.543613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543613 14.792472
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.863830369132884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4695 % / 1.5148 %
|
||
|
||
||T1||/||T2|| : 7.0281
|
||
|
||
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 | | 0.955424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050412 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.198006
|
||
|
||
|
||
Printed all double excitations greater than 0.028173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.639405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4889463231 13.3049062555
|
||
2 0.6059872473 16.4897518139
|
||
3 0.6330680644 17.2266583314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.918497399363474
|
||
@@ 2 2 -108.801456475101261
|
||
@@ 2 3 -108.774375658048896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.3766 %
|
||
|
||
Double Excitation Contribution : 23.6234 %
|
||
|
||
||T1||/||T2|| : 1.7981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.849837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.177285 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.334901 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.166636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
Printed all single excitations greater than 0.174787
|
||
|
||
Printed all double excitations greater than 0.097208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9228 %
|
||
|
||
Double Excitation Contribution : 5.0772 %
|
||
|
||
||T1||/||T2|| : 4.3239
|
||
|
||
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 | | 0.959915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.076749 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056369 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.045856 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.194857
|
||
|
||
Printed all double excitations greater than 0.045065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4446 %
|
||
|
||
Double Excitation Contribution : 8.5554 %
|
||
|
||
||T1||/||T2|| : 3.2693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.941101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081195 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.071553 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.101457 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.099066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.191253
|
||
|
||
Printed all double excitations greater than 0.058499
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488982 13.305868
|
||
2 0.606023 16.490716
|
||
3 0.633084 17.227096
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.774359589321747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.3997 %
|
||
|
||
Double Excitation Contribution : 23.6003 %
|
||
|
||
||T1||/||T2|| : 1.7992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.849972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.177166 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.334715 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.166548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
Printed all single excitations greater than 0.174814
|
||
|
||
Printed all double excitations greater than 0.097160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9228 %
|
||
|
||
Double Excitation Contribution : 5.0772 %
|
||
|
||
||T1||/||T2|| : 4.3239
|
||
|
||
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 | | 0.959895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.076747 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056367 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.045860 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.194857
|
||
|
||
Printed all double excitations greater than 0.045065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4507 %
|
||
|
||
Double Excitation Contribution : 8.5493 %
|
||
|
||
||T1||/||T2|| : 3.2706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.941121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081156 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.071484 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.101417 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.099026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.191260
|
||
|
||
Printed all double excitations greater than 0.058478
|
||
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= 0.606023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489136 13.310080
|
||
2 0.606202 16.495593
|
||
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= 0.606202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489136 13.310054
|
||
2 0.606201 16.495566
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.801242791511712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.5183 %
|
||
|
||
Double Excitation Contribution : 23.4817 %
|
||
|
||
||T1||/||T2|| : 1.8052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.850657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.176642 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.333718 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.165949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
Printed all single excitations greater than 0.174950
|
||
|
||
Printed all double excitations greater than 0.096916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9362 %
|
||
|
||
Double Excitation Contribution : 5.0638 %
|
||
|
||
||T1||/||T2|| : 4.3299
|
||
|
||
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 | | 0.959958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.076598 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056230 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.045772 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.194870
|
||
|
||
Printed all double excitations greater than 0.045006
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489766 13.327221
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489763 13.327137
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.917680417882224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.9928 %
|
||
|
||
Double Excitation Contribution : 23.0072 %
|
||
|
||
||T1||/||T2|| : 1.8293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.853388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.174654 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.329763 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.163438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.175491
|
||
|
||
Printed all double excitations greater than 0.095932
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4125331905 11.2255991454
|
||
2 0.5878905578 15.9973158423
|
||
3 0.6193233903 16.8526467236
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.994910531973574
|
||
@@ 2 2 -108.819553164627067
|
||
@@ 2 3 -108.788120332151692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3158 % / 2.6931 %
|
||
|
||
||T1||/||T2|| : 5.6776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.950963 |
|
||
| 6 5 | 2 1 | 67 | | -0.232193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.037855 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.097099 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.045379 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.054717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196968
|
||
|
||
|
||
Printed all double excitations greater than 0.034692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3439 % / 1.0953 %
|
||
|
||
||T1||/||T2|| : 8.2753
|
||
|
||
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 | | 0.934201 |
|
||
| 2 1 | 1 2 | 16 | | -0.267754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027490 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9333 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3797 % / 12.6869 %
|
||
|
||
||T1||/||T2|| : 2.3743
|
||
|
||
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 | | 0.257131 |
|
||
| 2 1 | 1 2 | 16 | | 0.875436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.132305 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.223168 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.193966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.184319
|
||
|
||
|
||
Printed all double excitations greater than 0.077632
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412563 11.226414
|
||
2 0.587969 15.999450
|
||
3 0.619498 16.857409
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412563 11.226422
|
||
2 0.587968 15.999433
|
||
3 0.619498 16.857399
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.787945697251942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3152 % / 2.6878 %
|
||
|
||
||T1||/||T2|| : 5.6832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.950996 |
|
||
| 6 5 | 2 1 | 67 | | -0.232181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.037796 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.096972 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.045333 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.054637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
|
||
Printed all double excitations greater than 0.034659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3436 % / 1.0940 %
|
||
|
||
||T1||/||T2|| : 8.2803
|
||
|
||
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 | | 0.934055 |
|
||
| 2 1 | 1 2 | 16 | | -0.268300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027461 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198557
|
||
|
||
|
||
Printed all double excitations greater than 0.023980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2723 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3140 % / 12.4138 %
|
||
|
||
||T1||/||T2|| : 2.4062
|
||
|
||
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 | | 0.257873 |
|
||
| 2 1 | 1 2 | 16 | | 0.877137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.130113 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.220359 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.191263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.184686
|
||
|
||
|
||
Printed all double excitations greater than 0.076753
|
||
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= 0.587968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412637 11.228421
|
||
2 0.588145 16.004239
|
||
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= 0.588145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412637 11.228429
|
||
2 0.588144 16.004222
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.819299356904651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3143 % / 2.6744 %
|
||
|
||
||T1||/||T2|| : 5.6973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.951079 |
|
||
| 6 5 | 2 1 | 67 | | -0.232144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.037706 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.096625 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.045215 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.054419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196989
|
||
|
||
|
||
Printed all double excitations greater than 0.034576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5675 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3427 % / 1.0898 %
|
||
|
||
||T1||/||T2|| : 8.2949
|
||
|
||
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 | | 0.933797 |
|
||
| 2 1 | 1 2 | 16 | | -0.269295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027398 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198562
|
||
|
||
|
||
Printed all double excitations greater than 0.023938
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413027 11.239047
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.413027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413028 11.239061
|
||
|
||
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 -108.994415821915382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3099 % / 2.6073 %
|
||
|
||
||T1||/||T2|| : 5.7688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.951498 |
|
||
| 6 5 | 2 1 | 67 | | -0.231944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.037296 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.094898 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.044712 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.053221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197061
|
||
|
||
|
||
Printed all double excitations greater than 0.034160
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.639405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4889463231 13.3049062555
|
||
2 0.6059872473 16.4897518139
|
||
3 0.6330680644 17.2266583314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.918497399363460
|
||
@@ 3 2 -108.801456475101276
|
||
@@ 3 3 -108.774375658048555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.3766 %
|
||
|
||
Double Excitation Contribution : 23.6234 %
|
||
|
||
||T1||/||T2|| : 1.7981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.849837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.334901 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.177285 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.166636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
Printed all single excitations greater than 0.174787
|
||
|
||
Printed all double excitations greater than 0.097208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9228 %
|
||
|
||
Double Excitation Contribution : 5.0772 %
|
||
|
||
||T1||/||T2|| : 4.3239
|
||
|
||
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 | | 0.959915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056369 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.076749 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.045856 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.194857
|
||
|
||
Printed all double excitations greater than 0.045065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4446 %
|
||
|
||
Double Excitation Contribution : 8.5554 %
|
||
|
||
||T1||/||T2|| : 3.2693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.941101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081195 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.071553 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.099066 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.101457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.191253
|
||
|
||
Printed all double excitations greater than 0.058499
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488982 13.305868
|
||
2 0.606023 16.490716
|
||
3 0.633084 17.227096
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.774359589321406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.3997 %
|
||
|
||
Double Excitation Contribution : 23.6003 %
|
||
|
||
||T1||/||T2|| : 1.7992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.849972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.334715 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.177166 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.166548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
Printed all single excitations greater than 0.174814
|
||
|
||
Printed all double excitations greater than 0.097160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9228 %
|
||
|
||
Double Excitation Contribution : 5.0772 %
|
||
|
||
||T1||/||T2|| : 4.3239
|
||
|
||
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 | | 0.959895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056367 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.076747 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.045860 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.194857
|
||
|
||
Printed all double excitations greater than 0.045065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4507 %
|
||
|
||
Double Excitation Contribution : 8.5493 %
|
||
|
||
||T1||/||T2|| : 3.2706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.941121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081156 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.071484 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.099026 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.101417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.191260
|
||
|
||
Printed all double excitations greater than 0.058478
|
||
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= 0.606023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489136 13.310080
|
||
2 0.606202 16.495593
|
||
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= 0.606202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489136 13.310054
|
||
2 0.606201 16.495566
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.801242791511697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.5183 %
|
||
|
||
Double Excitation Contribution : 23.4817 %
|
||
|
||
||T1||/||T2|| : 1.8052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.850657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.333718 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.176642 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.165949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
Printed all single excitations greater than 0.174950
|
||
|
||
Printed all double excitations greater than 0.096916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9362 %
|
||
|
||
Double Excitation Contribution : 5.0638 %
|
||
|
||
||T1||/||T2|| : 4.3299
|
||
|
||
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 | | 0.959958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056230 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.076598 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.045772 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.194870
|
||
|
||
Printed all double excitations greater than 0.045006
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489766 13.327221
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489763 13.327137
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.917680417882224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.9928 %
|
||
|
||
Double Excitation Contribution : 23.0072 %
|
||
|
||
||T1||/||T2|| : 1.8293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.853388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.329763 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.174654 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.163438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.175491
|
||
|
||
Printed all double excitations greater than 0.095932
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4125331905 11.2255991454
|
||
2 0.5878905578 15.9973158423
|
||
3 0.6193233903 16.8526467236
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.994910531973574
|
||
@@ 3 2 -108.819553164627038
|
||
@@ 3 3 -108.788120332151507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3158 % / 2.6931 %
|
||
|
||
||T1||/||T2|| : 5.6776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.950963 |
|
||
| 7 5 | 2 1 | 67 | | -0.232193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.045379 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.097099 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.037855 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.054717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196968
|
||
|
||
|
||
Printed all double excitations greater than 0.034692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3439 % / 1.0953 %
|
||
|
||
||T1||/||T2|| : 8.2753
|
||
|
||
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 | | 0.934201 |
|
||
| 3 1 | 1 2 | 16 | | -0.267754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027490 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9333 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3797 % / 12.6869 %
|
||
|
||
||T1||/||T2|| : 2.3743
|
||
|
||
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 | | 0.257131 |
|
||
| 3 1 | 1 2 | 16 | | 0.875436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.223168 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.132305 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.193966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.184319
|
||
|
||
|
||
Printed all double excitations greater than 0.077632
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412563 11.226414
|
||
2 0.587969 15.999450
|
||
3 0.619498 16.857409
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412563 11.226422
|
||
2 0.587968 15.999433
|
||
3 0.619498 16.857399
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.787945697251743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3152 % / 2.6878 %
|
||
|
||
||T1||/||T2|| : 5.6832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.950996 |
|
||
| 7 5 | 2 1 | 67 | | -0.232181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.045333 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.096972 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.037796 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.054637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
|
||
Printed all double excitations greater than 0.034659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3436 % / 1.0940 %
|
||
|
||
||T1||/||T2|| : 8.2803
|
||
|
||
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 | | 0.934055 |
|
||
| 3 1 | 1 2 | 16 | | -0.268300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027461 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198557
|
||
|
||
|
||
Printed all double excitations greater than 0.023980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2723 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3140 % / 12.4138 %
|
||
|
||
||T1||/||T2|| : 2.4062
|
||
|
||
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 | | 0.257873 |
|
||
| 3 1 | 1 2 | 16 | | 0.877137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.220359 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.130113 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.191263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.184686
|
||
|
||
|
||
Printed all double excitations greater than 0.076753
|
||
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= 0.587968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412637 11.228421
|
||
2 0.588145 16.004239
|
||
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= 0.588145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412637 11.228429
|
||
2 0.588144 16.004222
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.819299356904637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3143 % / 2.6744 %
|
||
|
||
||T1||/||T2|| : 5.6973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.951079 |
|
||
| 7 5 | 2 1 | 67 | | -0.232144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.045215 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.096625 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.037706 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.054419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196989
|
||
|
||
|
||
Printed all double excitations greater than 0.034576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5675 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3427 % / 1.0898 %
|
||
|
||
||T1||/||T2|| : 8.2949
|
||
|
||
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 | | 0.933797 |
|
||
| 3 1 | 1 2 | 16 | | -0.269295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027398 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198562
|
||
|
||
|
||
Printed all double excitations greater than 0.023938
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413027 11.239047
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.413027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413028 11.239061
|
||
|
||
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 -108.994415821915382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3099 % / 2.6073 %
|
||
|
||
||T1||/||T2|| : 5.7688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.951498 |
|
||
| 7 5 | 2 1 | 67 | | -0.231944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.044712 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.094898 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.037296 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.053221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197061
|
||
|
||
|
||
Printed all double excitations greater than 0.034160
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.808784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6639520832 18.0670552330
|
||
2 0.6702907420 18.2395389139
|
||
3 0.6891685755 18.7532308929
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.743491639247878
|
||
@@ 4 2 -108.737152980411466
|
||
@@ 4 3 -108.718275146963890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4399 %
|
||
|
||
Double Excitation Contribution : 9.5601 %
|
||
|
||
||T1||/||T2|| : 3.0757
|
||
|
||
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 | | 0.668676 |
|
||
| 3 2 | 1 1 | 17 | | 0.668676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.079406 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.090454 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.072355 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.072355 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.090454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.190200
|
||
|
||
Printed all double excitations greater than 0.061839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5159 %
|
||
|
||
Double Excitation Contribution : 7.4841 %
|
||
|
||
||T1||/||T2|| : 3.5159
|
||
|
||
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 | | 0.676634 |
|
||
| 3 2 | 1 1 | 17 | | -0.676634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.067596 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.067596 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.067596 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.067596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.192370
|
||
|
||
Printed all double excitations greater than 0.054714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4780 %
|
||
|
||
Double Excitation Contribution : 98.5220 %
|
||
|
||
||T1||/||T2|| : 0.1225
|
||
|
||
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 | | 0.055961 |
|
||
| 3 2 | 1 1 | 17 | | 0.055961 |
|
||
| 4 1 | 1 2 | 9 | | -0.085807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.301090 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.884257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
Printed all single excitations greater than 0.024314
|
||
|
||
Printed all double excitations greater than 0.198517
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.689169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.664730 18.088218
|
||
2 0.671082 18.261063
|
||
3 0.693773 18.878535
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.693773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.664704 18.087528
|
||
2 0.671056 18.260355
|
||
3 0.693603 18.873905
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.693603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.664705 18.087553
|
||
2 0.671057 18.260381
|
||
3 0.693610 18.874075
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.713834192043521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7651 %
|
||
|
||
Double Excitation Contribution : 9.2349 %
|
||
|
||
||T1||/||T2|| : 3.1350
|
||
|
||
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 | | 0.669892 |
|
||
| 3 2 | 1 1 | 17 | | 0.669892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.068562 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.089508 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.070522 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.070522 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.089508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.190541
|
||
|
||
Printed all double excitations greater than 0.060778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6542 %
|
||
|
||
Double Excitation Contribution : 7.3458 %
|
||
|
||
||T1||/||T2|| : 3.5515
|
||
|
||
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 | | 0.677139 |
|
||
| 3 2 | 1 1 | 17 | | -0.677139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.066258 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.066258 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.066258 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.066258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.192514
|
||
|
||
Printed all double excitations greater than 0.054206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3903 %
|
||
|
||
Double Excitation Contribution : 98.6097 %
|
||
|
||
||T1||/||T2|| : 0.1187
|
||
|
||
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 | | 0.049964 |
|
||
| 3 2 | 1 1 | 17 | | 0.049964 |
|
||
| 4 1 | 1 2 | 9 | | -0.087928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.306093 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.883058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
Printed all single excitations greater than 0.023582
|
||
|
||
Printed all double excitations greater than 0.198605
|
||
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= 0.671057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.664841 18.091256
|
||
2 0.671195 18.264145
|
||
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= 0.671195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.664841 18.091236
|
||
2 0.671194 18.264124
|
||
|
||
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 -108.736249479133264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8122 %
|
||
|
||
Double Excitation Contribution : 9.1878 %
|
||
|
||
||T1||/||T2|| : 3.1439
|
||
|
||
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 | | 0.670067 |
|
||
| 3 2 | 1 1 | 17 | | 0.670067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.066872 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.089365 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.070234 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.070234 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.089365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.190591
|
||
|
||
Printed all double excitations greater than 0.060623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6721 %
|
||
|
||
Double Excitation Contribution : 7.3279 %
|
||
|
||
||T1||/||T2|| : 3.5562
|
||
|
||
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 | | 0.677203 |
|
||
| 3 2 | 1 1 | 17 | | -0.677203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.066097 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.066097 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.066097 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.066097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.192533
|
||
|
||
Printed all double excitations greater than 0.054140
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.664841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.664875 18.092176
|
||
|
||
Converged root to diff. -0.000035 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.742568476182797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8122 %
|
||
|
||
Double Excitation Contribution : 9.1878 %
|
||
|
||
||T1||/||T2|| : 3.1439
|
||
|
||
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 | | 0.670067 |
|
||
| 3 2 | 1 1 | 17 | | 0.670067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.066872 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.089365 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.070234 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.070234 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.089365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.190591
|
||
|
||
Printed all double excitations greater than 0.060623
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.748259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6502818282 17.6950686728
|
||
2 0.6642703326 18.0757152397
|
||
3 0.6656202615 18.1124486739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.757161894214903
|
||
@@ 4 2 -108.743173389845410
|
||
@@ 4 3 -108.741823460937354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.4643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2140 % / 40.3217 %
|
||
|
||
||T1||/||T2|| : 1.2112
|
||
|
||
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 | | 0.541235 |
|
||
| 3 2 | 1 1 | 17 | | 0.541235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.314648 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.260720 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.260720 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.314648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.154226
|
||
|
||
|
||
Printed all double excitations greater than 0.127335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.2976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5928 % / 75.1096 %
|
||
|
||
||T1||/||T2|| : 0.5665
|
||
|
||
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 | | 0.346623 |
|
||
| 3 2 | 1 1 | 17 | | -0.346623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.238219 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.743029 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | -0.177696 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | -0.177696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.098585
|
||
|
||
|
||
Printed all double excitations greater than 0.174014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2621 % / 11.8228 %
|
||
|
||
||T1||/||T2|| : 2.6972
|
||
|
||
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 | | 0.659223 |
|
||
| 3 2 | 1 1 | 17 | | 0.659223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.131107 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.171849 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.171849 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.131107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.187526
|
||
|
||
|
||
Printed all double excitations greater than 0.069527
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.665620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651904 17.739200
|
||
2 0.666645 18.140335
|
||
3 0.667267 18.157271
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.667267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651874 17.738396
|
||
2 0.666627 18.139833
|
||
3 0.667235 18.156385
|
||
|
||
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.740208832425893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.5352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2220 % / 35.2429 %
|
||
|
||
||T1||/||T2|| : 1.3490
|
||
|
||
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 | | 0.563933 |
|
||
| 3 2 | 1 1 | 17 | | 0.563933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.295031 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.240897 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.240897 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.295031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.160668
|
||
|
||
|
||
Printed all double excitations greater than 0.119105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8093 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2558 % / 13.9349 %
|
||
|
||
||T1||/||T2|| : 2.4590
|
||
|
||
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 | | 0.651296 |
|
||
| 3 2 | 1 1 | 17 | | 0.651296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.146616 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.185518 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.185518 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.146616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.185267
|
||
|
||
|
||
Printed all double excitations greater than 0.075341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.1526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4627 % / 46.3847 %
|
||
|
||
||T1||/||T2|| : 1.0652
|
||
|
||
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 | | 0.512736 |
|
||
| 3 2 | 1 1 | 17 | | -0.512736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.183216 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.568683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
|
||
Printed all single excitations greater than 0.145812
|
||
|
||
|
||
Printed all double excitations greater than 0.136890
|
||
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= 0.666627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651886 17.738709
|
||
2 0.666634 18.140028
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.740809934993635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.5777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2221 % / 35.2002 %
|
||
|
||
||T1||/||T2|| : 1.3502
|
||
|
||
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 | | 0.564120 |
|
||
| 3 2 | 1 1 | 17 | | 0.564120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.294863 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.240724 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.240724 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.294863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.160721
|
||
|
||
|
||
Printed all double excitations greater than 0.119033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2558 % / 13.9552 %
|
||
|
||
||T1||/||T2|| : 2.4570
|
||
|
||
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 | | 0.651220 |
|
||
| 3 2 | 1 1 | 17 | | 0.651220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.146756 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.185646 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.185646 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.146756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.185245
|
||
|
||
|
||
Printed all double excitations greater than 0.075395
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.651886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.652158 17.746127
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.652158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.652155 17.746047
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.755288462339806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.4642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2234 % / 34.3124 %
|
||
|
||
||T1||/||T2|| : 1.3768
|
||
|
||
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 | | 0.567994 |
|
||
| 3 2 | 1 1 | 17 | | 0.567994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.291248 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.237154 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.237154 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.291248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.161820
|
||
|
||
|
||
Printed all double excitations greater than 0.117534
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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= 0.604653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3696814999 10.0595453304
|
||
2 0.5381417422 14.6435817055
|
||
3 0.5973018732 16.2534107605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.037762222500007
|
||
@@ 5 2 -108.869301980280923
|
||
@@ 5 3 -108.810141849265165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8743 %
|
||
|
||
Double Excitation Contribution : 4.1257 %
|
||
|
||
||T1||/||T2|| : 4.8206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.676405 |
|
||
| 7 3 | 1 1 | 73 | | 0.676405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068488 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.043916 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068488 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.043916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195831
|
||
|
||
Printed all double excitations greater than 0.040624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5182 %
|
||
|
||
Double Excitation Contribution : 4.4818 %
|
||
|
||
||T1||/||T2|| : 4.6165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.281932 |
|
||
| 6 2 | 1 1 | 57 | | 0.634576 |
|
||
| 7 3 | 1 1 | 73 | | 0.634576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057948 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.044430 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.057948 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.044430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.195467
|
||
|
||
Printed all double excitations greater than 0.042341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4353 %
|
||
|
||
Double Excitation Contribution : 7.5647 %
|
||
|
||
||T1||/||T2|| : 3.4956
|
||
|
||
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 | | 0.933738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.057791 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.079871 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.055165 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.100781 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.100781 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.055403 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.055403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.192287
|
||
|
||
Printed all double excitations greater than 0.055008
|
||
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= 0.597302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369728 10.060823
|
||
2 0.538244 14.646371
|
||
3 0.597322 16.253965
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.810121471818533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8743 %
|
||
|
||
Double Excitation Contribution : 4.1257 %
|
||
|
||
||T1||/||T2|| : 4.8206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.676405 |
|
||
| 7 3 | 1 1 | 73 | | 0.676405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068488 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.043916 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068488 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.043916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195831
|
||
|
||
Printed all double excitations greater than 0.040624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5193 %
|
||
|
||
Double Excitation Contribution : 4.4807 %
|
||
|
||
||T1||/||T2|| : 4.6171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.282021 |
|
||
| 6 2 | 1 1 | 57 | | 0.634527 |
|
||
| 7 3 | 1 1 | 73 | | 0.634527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057933 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.044418 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.057933 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.044418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.195468
|
||
|
||
Printed all double excitations greater than 0.042336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4406 %
|
||
|
||
Double Excitation Contribution : 7.5594 %
|
||
|
||
||T1||/||T2|| : 3.4969
|
||
|
||
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 | | 0.933723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.057767 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.079823 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.055137 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.100741 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.100741 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.055388 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.055388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.192292
|
||
|
||
Printed all double excitations greater than 0.054989
|
||
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= 0.538244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370117 10.071399
|
||
2 0.539037 14.667955
|
||
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= 0.539037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370112 10.071268
|
||
2 0.539028 14.667694
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.868415886108352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8882 %
|
||
|
||
Double Excitation Contribution : 4.1118 %
|
||
|
||
||T1||/||T2|| : 4.8291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.676429 |
|
||
| 7 3 | 1 1 | 73 | | 0.676429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068113 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.043831 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068113 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.043831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195845
|
||
|
||
Printed all double excitations greater than 0.040555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5254 %
|
||
|
||
Double Excitation Contribution : 4.4746 %
|
||
|
||
||T1||/||T2|| : 4.6204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.283729 |
|
||
| 6 2 | 1 1 | 57 | | 0.633921 |
|
||
| 7 3 | 1 1 | 73 | | 0.633921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057655 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.044315 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.057655 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.044315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
Printed all single excitations greater than 0.195474
|
||
|
||
Printed all double excitations greater than 0.042307
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.370112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.371125 10.098812
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.371125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.371119 10.098664
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.036324623873611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9203 %
|
||
|
||
Double Excitation Contribution : 4.0797 %
|
||
|
||
||T1||/||T2|| : 4.8489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.676486 |
|
||
| 7 3 | 1 1 | 73 | | 0.676486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067256 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.043633 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067256 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.043633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195878
|
||
|
||
Printed all double excitations greater than 0.040397
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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= 0.579149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2746944678 7.4748167027
|
||
2 0.3177001525 8.6450609128
|
||
3 0.5732138057 15.5979411018
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.132749254682452
|
||
@@ 5 2 -109.089743569963503
|
||
@@ 5 3 -108.834229916731331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1668 % / 0.5001 %
|
||
|
||
||T1||/||T2|| : 12.2041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.675056 |
|
||
| 7 3 | 1 1 | 73 | | 0.675056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003824 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003533 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003824 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003533 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011110 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005933 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008347 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005284 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004127 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004592 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003510 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003612 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006101 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003487 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003409 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003510 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.003487 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003612 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006101 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003409 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008347 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009271 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003625 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005284 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006449 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005626 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003816 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003394 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003273 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005366 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011110 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005933 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004127 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004592 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003688 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004004 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004247 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003327 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008003 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003563 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004155 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008003 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004155 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009668 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005034 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004375 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009668 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005034 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004375 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003327 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005392 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004301 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004149 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003982 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004538 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008578 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004196 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004593 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004246 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011488 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004578 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010155 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003309 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006643 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010155 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003309 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006643 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006629 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003754 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004247 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003688 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004004 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004247 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009668 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005034 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003327 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004155 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003982 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004538 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008003 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003563 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004155 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004375 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003327 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009668 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005034 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004375 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005392 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004301 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004149 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008003 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010155 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003309 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006643 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004593 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006629 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003754 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004246 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011488 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004578 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010155 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003309 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006643 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008578 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004196 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004247 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003510 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003510 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009271 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003625 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005366 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006449 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005626 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003816 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003394 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2919 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1190 % / 0.5892 %
|
||
|
||
||T1||/||T2|| : 11.8412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.680341 |
|
||
| 7 3 | 1 1 | 73 | | -0.680341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003908 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003908 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011046 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005703 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012073 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005090 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006974 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005051 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008913 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003510 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.007140 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004283 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004935 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004167 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003793 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004168 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003679 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005748 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004226 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003411 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003429 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004226 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003411 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003679 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005748 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003429 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005908 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003971 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012073 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005170 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005090 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008913 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003510 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.007140 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004935 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004167 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003793 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004168 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006974 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011046 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005703 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005051 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004283 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003805 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003899 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004336 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007853 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003600 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004131 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009811 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005286 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004403 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004379 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003514 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005028 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004434 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004311 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004555 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004441 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008954 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004253 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004607 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005488 |
|
||
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003404 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004623 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011844 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004607 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010014 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006580 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004248 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003805 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003899 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004336 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004379 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003514 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004555 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004441 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007853 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003600 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004131 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009811 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005286 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004403 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005028 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004434 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004311 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004607 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005488 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003404 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004623 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011844 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004607 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010014 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006580 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008954 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004253 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004248 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004576 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005306 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003650 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004791 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005433 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005689 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004212 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006115 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004206 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004576 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005306 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003650 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004791 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005908 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005433 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003971 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005170 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005689 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004212 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006115 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.003366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4152 % / 1.6902 %
|
||
|
||
||T1||/||T2|| : 6.8188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.212229 |
|
||
| 5 1 | 1 2 | 29 | | 0.941790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.029025 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.046504 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.046504 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.029894 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.029894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.197883
|
||
|
||
|
||
Printed all double excitations greater than 0.029020
|
||
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= 0.573214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274709 7.475216
|
||
2 0.317724 8.645707
|
||
3 0.573225 15.598248
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.834218654700521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1668 % / 0.5001 %
|
||
|
||
||T1||/||T2|| : 12.2042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.675055 |
|
||
| 7 3 | 1 1 | 73 | | 0.675055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003824 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003533 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003824 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003533 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011110 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005933 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008347 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005284 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004126 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004592 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003510 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003612 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006101 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003487 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003409 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003510 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.003487 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003612 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006101 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003409 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008347 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009271 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003625 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005284 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006449 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005626 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003816 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003394 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003273 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005366 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011110 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005933 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004126 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004592 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003688 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004004 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004247 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003327 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008003 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003563 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004155 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008003 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004155 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009668 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005034 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004375 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009668 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005034 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004375 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003327 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005392 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004301 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004148 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003982 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004538 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008577 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004195 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004593 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004246 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011488 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004578 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010155 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003309 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006643 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010155 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003309 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006643 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006629 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003754 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004247 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003688 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004004 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004247 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009668 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005034 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003327 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004155 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003982 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004538 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008003 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003563 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004155 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004375 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003327 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009668 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005034 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004375 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005392 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004301 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004148 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008003 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010155 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003309 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006643 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004593 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006629 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003754 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004246 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011488 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004578 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010155 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003309 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006643 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008577 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004195 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004247 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003510 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003510 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009271 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003625 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005366 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006449 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005626 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003816 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003394 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2919 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1190 % / 0.5892 %
|
||
|
||
||T1||/||T2|| : 11.8412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.680341 |
|
||
| 7 3 | 1 1 | 73 | | -0.680341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003908 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003908 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011046 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005703 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012073 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005090 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006974 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005051 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008913 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003510 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.007140 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004283 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004935 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004167 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003793 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004168 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003679 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005748 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004226 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003411 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003429 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004226 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003411 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003679 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005748 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003429 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005908 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003971 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012073 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005170 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005090 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008913 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003510 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.007140 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004935 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004167 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003793 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004168 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006974 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011046 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005703 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005051 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004283 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003805 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003899 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004336 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007853 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003600 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004131 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009811 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005286 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004403 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004379 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003514 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005028 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004434 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004311 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004555 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004441 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008954 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004253 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004607 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005488 |
|
||
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003404 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004623 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011844 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004607 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010014 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006580 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004248 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003805 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003899 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004336 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004379 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003514 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004555 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004441 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007853 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003600 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004131 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009811 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005286 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004403 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005028 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004434 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004311 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004607 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005488 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003404 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004623 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011844 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004607 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010014 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006580 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008954 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004253 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004248 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004576 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005306 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003650 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004791 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005433 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005689 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004212 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006115 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004206 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004576 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005306 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003650 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004791 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005908 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005433 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003971 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005170 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005689 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004212 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006115 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.003366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4150 % / 1.6893 %
|
||
|
||
||T1||/||T2|| : 6.8206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.212179 |
|
||
| 5 1 | 1 2 | 29 | | 0.941810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.046486 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.046486 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.029887 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.029887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.197884
|
||
|
||
|
||
Printed all double excitations greater than 0.029013
|
||
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= 0.317724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275430 7.494838
|
||
2 0.318781 8.674462
|
||
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= 0.318781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275428 7.494779
|
||
2 0.318777 8.674367
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.088666579802833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1659 % / 0.4960 %
|
||
|
||
||T1||/||T2|| : 12.2504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.674933 |
|
||
| 7 3 | 1 1 | 73 | | 0.674933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003813 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003533 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003813 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003533 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010997 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005893 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008239 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005242 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004083 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004566 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003501 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003569 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006041 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003411 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003393 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003501 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.003411 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003569 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006041 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003393 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008239 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009263 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003651 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005242 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006396 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005600 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003800 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003382 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003258 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005383 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010997 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005893 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004083 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004566 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003684 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003994 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004244 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003321 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007953 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003553 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004154 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007953 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004154 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009630 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005028 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004369 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009630 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005028 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004369 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003321 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005358 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004274 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004137 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003947 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004488 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008494 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004164 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004587 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004187 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011417 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004555 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010118 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003301 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006636 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010118 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003301 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006636 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006606 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003751 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004236 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003684 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003994 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004244 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009630 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005028 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003321 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004154 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003947 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004488 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007953 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003553 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004154 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004369 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003321 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009630 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005028 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004369 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005358 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004274 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004137 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007953 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010118 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003301 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006636 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004587 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006606 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003751 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004187 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011417 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004555 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010118 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003301 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006636 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008494 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004164 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004236 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003501 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003501 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009263 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003651 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005383 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006396 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005600 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003800 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003382 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.003254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1179 % / 0.5858 %
|
||
|
||
||T1||/||T2|| : 11.8790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.680254 |
|
||
| 7 3 | 1 1 | 73 | | -0.680254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003902 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003902 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010927 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005660 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012104 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005152 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007016 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005007 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008856 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003520 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.007124 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004252 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004919 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004158 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003775 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004154 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003633 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005691 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004164 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003392 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003417 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004164 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003392 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003633 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005691 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003417 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005799 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003941 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012104 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005118 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005152 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008856 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003520 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.007124 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004919 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004158 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003775 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004154 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007016 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010927 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005660 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005007 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004252 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003802 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003891 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004335 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007802 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003594 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004130 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009770 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005281 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004397 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004369 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003513 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005002 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004408 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004299 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004521 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004399 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008880 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004227 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004602 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005474 |
|
||
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003403 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004559 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011777 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004585 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009970 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006571 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004233 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003802 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003891 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004335 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004369 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003513 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004521 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004399 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007802 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003594 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004130 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009770 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005281 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004397 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005002 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004408 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004299 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004602 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005474 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003403 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004559 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011777 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004585 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009970 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006571 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008880 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004227 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004233 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004558 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005285 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003646 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004760 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005387 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005685 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004191 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006089 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004201 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004558 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005285 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003646 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004760 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005799 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005387 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003941 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005118 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005685 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004191 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006089 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.003355
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275543 7.497915
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275543 7.497909
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.131900638478356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1657 % / 0.4954 %
|
||
|
||
||T1||/||T2|| : 12.2581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.674928 |
|
||
| 7 3 | 1 1 | 73 | | 0.674928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003811 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003531 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003811 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003531 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010979 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005886 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008221 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005235 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004080 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004561 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003499 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003563 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006032 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003404 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003392 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003499 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.003404 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003563 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006032 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003392 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008221 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009261 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003654 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005235 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006383 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005594 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003796 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003379 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003254 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005386 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010979 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005886 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004080 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004561 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003683 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003992 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004244 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003319 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007947 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003552 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004154 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007947 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004154 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009623 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005027 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004369 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009623 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005027 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004369 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003319 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005352 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004271 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004134 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003943 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004482 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008485 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004160 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004586 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004179 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011409 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004552 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010112 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003300 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006634 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010112 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003300 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006634 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006600 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003749 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004233 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003683 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003992 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004244 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009623 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005027 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003319 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004154 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003943 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004482 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007947 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003552 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004154 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004369 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003319 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009623 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005027 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004369 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005352 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004271 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004134 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007947 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010112 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003300 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006634 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004586 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006600 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003749 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004179 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011409 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004552 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010112 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003300 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006634 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008485 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004160 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004233 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003499 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003499 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009261 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003654 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005386 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006383 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005594 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003796 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003379 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.003252
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.757433
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3378408842 9.1931181029
|
||
2 0.6467700165 17.5995074134
|
||
3 0.7510331321 20.4366511118
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.069602838206265
|
||
@@ 6 2 -108.760673705985880
|
||
@@ 6 3 -108.656410590353332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3953 %
|
||
|
||
Double Excitation Contribution : 7.6047 %
|
||
|
||
||T1||/||T2|| : 3.4856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.936704 |
|
||
| 6 1 | 2 2 | 18 | | -0.198535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.159096 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101330 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.192245
|
||
|
||
Printed all double excitations greater than 0.055153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1541 %
|
||
|
||
Double Excitation Contribution : 5.8459 %
|
||
|
||
||T1||/||T2|| : 4.0132
|
||
|
||
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 | 33 | | 0.960055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049266 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.058739 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057120 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065567 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055324 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051712 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.194066
|
||
|
||
Printed all double excitations greater than 0.048357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1876 %
|
||
|
||
Double Excitation Contribution : 12.8124 %
|
||
|
||
||T1||/||T2|| : 2.6086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.819226 |
|
||
| 6 1 | 2 2 | 18 | | 0.422298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125329 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.108417 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.129088 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.100978 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.072223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.186749
|
||
|
||
Printed all double excitations greater than 0.071589
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.751033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337857 9.193565
|
||
2 0.646808 17.600545
|
||
3 0.751058 20.437327
|
||
|
||
Converged root to diff. -0.000025 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.656385746738479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3997 %
|
||
|
||
Double Excitation Contribution : 7.6003 %
|
||
|
||
||T1||/||T2|| : 3.4867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.936727 |
|
||
| 6 1 | 2 2 | 18 | | -0.198541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.159041 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101292 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.192250
|
||
|
||
Printed all double excitations greater than 0.055137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1542 %
|
||
|
||
Double Excitation Contribution : 5.8458 %
|
||
|
||
||T1||/||T2|| : 4.0133
|
||
|
||
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 | 33 | | 0.960056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049261 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.058739 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057120 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065566 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055320 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051712 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.194066
|
||
|
||
Printed all double excitations greater than 0.048356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2066 %
|
||
|
||
Double Excitation Contribution : 12.7934 %
|
||
|
||
||T1||/||T2|| : 2.6108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.819346 |
|
||
| 6 1 | 2 2 | 18 | | 0.422296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125144 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.108330 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.128980 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.100870 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.072123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.186769
|
||
|
||
Printed all double excitations greater than 0.071536
|
||
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= 0.646808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338109 9.200402
|
||
2 0.647515 17.619781
|
||
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= 0.647515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338107 9.200366
|
||
2 0.647511 17.619676
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.759932512612039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4739 %
|
||
|
||
Double Excitation Contribution : 7.5261 %
|
||
|
||
||T1||/||T2|| : 3.5053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.937115 |
|
||
| 6 1 | 2 2 | 18 | | -0.198589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.158072 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.100588 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.192327
|
||
|
||
Printed all double excitations greater than 0.054867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2136 %
|
||
|
||
Double Excitation Contribution : 5.7864 %
|
||
|
||
||T1||/||T2|| : 4.0351
|
||
|
||
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 | 33 | | 0.960340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048657 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.058456 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056626 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065254 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054646 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051349 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194127
|
||
|
||
Printed all double excitations greater than 0.048110
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338819 9.219727
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338818 9.219694
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.068626185758887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6579 %
|
||
|
||
Double Excitation Contribution : 7.3421 %
|
||
|
||
||T1||/||T2|| : 3.5525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.938074 |
|
||
| 6 1 | 2 2 | 18 | | -0.198721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.155665 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098870 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.057713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.192518
|
||
|
||
Printed all double excitations greater than 0.054192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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= 0.741767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2899868444 7.8909434378
|
||
2 0.6372953528 17.3416886996
|
||
3 0.7335548903 19.9610439590
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.117456878083559
|
||
@@ 6 2 -108.770148369671602
|
||
@@ 6 3 -108.673888832151064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3065 % / 1.3112 %
|
||
|
||
||T1||/||T2|| : 7.7984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.961479 |
|
||
| 6 1 | 2 2 | 18 | | -0.229342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032770 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057784 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031645 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3607 % / 1.3816 %
|
||
|
||
||T1||/||T2|| : 7.5097
|
||
|
||
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 | 33 | | 0.969658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028546 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030044 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026554 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031248 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198250
|
||
|
||
|
||
Printed all double excitations greater than 0.026399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4683 % / 5.1825 %
|
||
|
||
||T1||/||T2|| : 4.0861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.795773 |
|
||
| 6 1 | 2 2 | 18 | | 0.519345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.098943 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.052530 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.056377 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.082886 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.061472 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.077576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.194267
|
||
|
||
|
||
Printed all double excitations greater than 0.047543
|
||
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= 0.733555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289996 7.891180
|
||
2 0.637328 17.342581
|
||
3 0.733597 19.962198
|
||
|
||
Converged root to diff. -0.000042 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.673846432277188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3064 % / 1.3111 %
|
||
|
||
||T1||/||T2|| : 7.7988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.961479 |
|
||
| 6 1 | 2 2 | 18 | | -0.229346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032771 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057781 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031642 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3607 % / 1.3814 %
|
||
|
||
||T1||/||T2|| : 7.5100
|
||
|
||
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 | 33 | | 0.969652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028546 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030043 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026553 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031247 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198250
|
||
|
||
|
||
Printed all double excitations greater than 0.026398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4647 % / 5.1565 %
|
||
|
||
||T1||/||T2|| : 4.0975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.795859 |
|
||
| 6 1 | 2 2 | 18 | | 0.519486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.098414 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.052416 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.056337 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.082804 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.061394 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.077118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.194297
|
||
|
||
|
||
Printed all double excitations greater than 0.047418
|
||
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= 0.637328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290264 7.898476
|
||
2 0.637959 17.359737
|
||
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= 0.637959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290263 7.898465
|
||
2 0.637956 17.359674
|
||
|
||
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 -108.769487413313712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3042 % / 1.3006 %
|
||
|
||
||T1||/||T2|| : 7.8302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.961548 |
|
||
| 6 1 | 2 2 | 18 | | -0.229348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032635 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057443 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031442 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3570 % / 1.3659 %
|
||
|
||
||T1||/||T2|| : 7.5524
|
||
|
||
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 | 33 | | 0.969656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028314 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029710 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026374 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031000 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.198270
|
||
|
||
|
||
Printed all double excitations greater than 0.026253
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.290263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291110 7.921496
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291109 7.921482
|
||
|
||
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 -109.116334598527274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2978 % / 1.2703 %
|
||
|
||
||T1||/||T2|| : 7.9227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.961748 |
|
||
| 6 1 | 2 2 | 18 | | -0.229346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032255 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056472 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025045
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.757433
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3378408842 9.1931181029
|
||
2 0.6467700165 17.5995074134
|
||
3 0.7510331321 20.4366511118
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.069602838206251
|
||
@@ 7 2 -108.760673705985880
|
||
@@ 7 3 -108.656410590353033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3953 %
|
||
|
||
Double Excitation Contribution : 7.6047 %
|
||
|
||
||T1||/||T2|| : 3.4856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.936704 |
|
||
| 7 1 | 2 2 | 18 | | -0.198535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101330 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.159096 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.192245
|
||
|
||
Printed all double excitations greater than 0.055153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1541 %
|
||
|
||
Double Excitation Contribution : 5.8459 %
|
||
|
||
||T1||/||T2|| : 4.0132
|
||
|
||
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 | 41 | | 0.960055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049266 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.058739 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055324 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051712 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057120 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062725 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.194066
|
||
|
||
Printed all double excitations greater than 0.048357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1876 %
|
||
|
||
Double Excitation Contribution : 12.8124 %
|
||
|
||
||T1||/||T2|| : 2.6086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.819226 |
|
||
| 7 1 | 2 2 | 18 | | 0.422298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125329 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.129088 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.108417 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.100978 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.072223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.186749
|
||
|
||
Printed all double excitations greater than 0.071589
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.751033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337857 9.193565
|
||
2 0.646808 17.600545
|
||
3 0.751058 20.437327
|
||
|
||
Converged root to diff. -0.000025 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.656385746738181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3997 %
|
||
|
||
Double Excitation Contribution : 7.6003 %
|
||
|
||
||T1||/||T2|| : 3.4867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.936727 |
|
||
| 7 1 | 2 2 | 18 | | -0.198541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101292 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.159041 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.192250
|
||
|
||
Printed all double excitations greater than 0.055137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1542 %
|
||
|
||
Double Excitation Contribution : 5.8458 %
|
||
|
||
||T1||/||T2|| : 4.0133
|
||
|
||
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 | 41 | | 0.960056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049261 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.058739 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055320 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051712 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057120 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062725 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.194066
|
||
|
||
Printed all double excitations greater than 0.048356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2066 %
|
||
|
||
Double Excitation Contribution : 12.7934 %
|
||
|
||
||T1||/||T2|| : 2.6108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.819346 |
|
||
| 7 1 | 2 2 | 18 | | 0.422296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125144 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.128980 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.108330 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.100870 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.072123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.186769
|
||
|
||
Printed all double excitations greater than 0.071536
|
||
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= 0.646808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338109 9.200402
|
||
2 0.647515 17.619781
|
||
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= 0.647515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338107 9.200366
|
||
2 0.647511 17.619676
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.759932512612039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4739 %
|
||
|
||
Double Excitation Contribution : 7.5261 %
|
||
|
||
||T1||/||T2|| : 3.5053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.937115 |
|
||
| 7 1 | 2 2 | 18 | | -0.198589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.100588 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.158072 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.192327
|
||
|
||
Printed all double excitations greater than 0.054867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2136 %
|
||
|
||
Double Excitation Contribution : 5.7864 %
|
||
|
||
||T1||/||T2|| : 4.0351
|
||
|
||
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 | 41 | | 0.960340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048657 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.058456 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054646 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051349 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056626 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062250 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194127
|
||
|
||
Printed all double excitations greater than 0.048110
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338819 9.219727
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338818 9.219694
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.068626185758887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6579 %
|
||
|
||
Double Excitation Contribution : 7.3421 %
|
||
|
||
||T1||/||T2|| : 3.5525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.938074 |
|
||
| 7 1 | 2 2 | 18 | | -0.198721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098870 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.155665 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.057713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.192518
|
||
|
||
Printed all double excitations greater than 0.054192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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= 0.741767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2899868444 7.8909434378
|
||
2 0.6372953528 17.3416886996
|
||
3 0.7335548903 19.9610439590
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.117456878083559
|
||
@@ 7 2 -108.770148369671602
|
||
@@ 7 3 -108.673888832150809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3065 % / 1.3112 %
|
||
|
||
||T1||/||T2|| : 7.7984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.961479 |
|
||
| 7 1 | 2 2 | 18 | | -0.229342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031645 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057784 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032770 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3607 % / 1.3816 %
|
||
|
||
||T1||/||T2|| : 7.5097
|
||
|
||
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 | 41 | | 0.969658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030044 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026554 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026915 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028546 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198250
|
||
|
||
|
||
Printed all double excitations greater than 0.026399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4683 % / 5.1825 %
|
||
|
||
||T1||/||T2|| : 4.0861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.795773 |
|
||
| 7 1 | 2 2 | 18 | | 0.519345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.098943 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.056377 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.052530 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.061472 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.082886 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.077576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.194267
|
||
|
||
|
||
Printed all double excitations greater than 0.047543
|
||
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= 0.733555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289996 7.891180
|
||
2 0.637328 17.342581
|
||
3 0.733597 19.962198
|
||
|
||
Converged root to diff. -0.000042 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.673846432276932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3064 % / 1.3111 %
|
||
|
||
||T1||/||T2|| : 7.7988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.961479 |
|
||
| 7 1 | 2 2 | 18 | | -0.229346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031642 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057781 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032771 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3607 % / 1.3814 %
|
||
|
||
||T1||/||T2|| : 7.5100
|
||
|
||
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 | 41 | | 0.969652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030043 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026553 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026915 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028546 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198250
|
||
|
||
|
||
Printed all double excitations greater than 0.026398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4647 % / 5.1565 %
|
||
|
||
||T1||/||T2|| : 4.0975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.795859 |
|
||
| 7 1 | 2 2 | 18 | | 0.519486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.098414 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.056337 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.052416 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.061394 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.082804 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.077118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.194297
|
||
|
||
|
||
Printed all double excitations greater than 0.047418
|
||
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= 0.637328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290264 7.898476
|
||
2 0.637959 17.359737
|
||
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= 0.637959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290263 7.898465
|
||
2 0.637956 17.359674
|
||
|
||
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 -108.769487413313712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3042 % / 1.3006 %
|
||
|
||
||T1||/||T2|| : 7.8302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.961548 |
|
||
| 7 1 | 2 2 | 18 | | -0.229348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031442 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057443 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032635 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3570 % / 1.3659 %
|
||
|
||
||T1||/||T2|| : 7.5524
|
||
|
||
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 | 41 | | 0.969656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029710 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026374 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026677 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028314 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.198270
|
||
|
||
|
||
Printed all double excitations greater than 0.026253
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.290263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291110 7.921496
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291109 7.921482
|
||
|
||
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 -109.116334598527260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2978 % / 1.2703 %
|
||
|
||
||T1||/||T2|| : 7.9227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.961748 |
|
||
| 7 1 | 2 2 | 18 | | -0.229346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030885 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056472 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025045
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.826814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3531483132 9.6096544347
|
||
2 0.3680324790 10.0146731881
|
||
3 0.8130443328 22.1240617185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.054295409206887
|
||
@@ 8 2 -109.039411243438252
|
||
@@ 8 3 -108.594399389686217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2681 %
|
||
|
||
Double Excitation Contribution : 2.7319 %
|
||
|
||
||T1||/||T2|| : 5.9670
|
||
|
||
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 | 33 | | -0.678406 |
|
||
| 7 2 | 1 1 | 17 | | 0.678406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007664 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007664 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010398 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007297 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.009764 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016897 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012375 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010750 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.011101 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007360 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008462 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007281 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008230 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009703 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019832 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011996 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.011101 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009982 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012163 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008458 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011399 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008182 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016897 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012375 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010750 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.011101 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007360 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012163 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008458 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008462 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007281 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008230 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011399 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008182 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010398 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007297 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.009764 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009703 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019832 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011996 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.011101 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009982 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007781 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007634 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008604 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.019283 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010379 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008257 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016007 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008257 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008541 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.019283 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010379 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008541 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009668 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009145 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008925 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.016007 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010904 |
|
||
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006767 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010904 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006767 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020575 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.020575 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013316 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013316 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009138 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007781 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007634 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008604 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016007 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008257 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.016007 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008257 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.019283 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010379 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008541 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.019283 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010379 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008541 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009668 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009145 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008925 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.020575 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010904 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006767 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010904 |
|
||
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006767 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020575 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013316 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013316 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009138 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010398 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007297 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.011101 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.009440 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009597 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008893 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013863 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008845 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007300 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009818 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009764 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.007006 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.011101 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.006818 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010748 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012163 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011623 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007011 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008578 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008458 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.009409 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017054 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010926 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010398 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007297 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.011101 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.006818 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.009409 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017054 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008845 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010926 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008893 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009818 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009764 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.007006 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.011101 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.009440 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010748 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012163 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011623 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007011 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008578 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008458 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009597 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013863 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.197249
|
||
|
||
Printed all double excitations greater than 0.006611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8210 %
|
||
|
||
Double Excitation Contribution : 4.1790 %
|
||
|
||
||T1||/||T2|| : 4.7884
|
||
|
||
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 | 33 | | 0.676314 |
|
||
| 7 2 | 1 1 | 17 | | 0.676314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.069971 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.044215 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.069971 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.044215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.195776
|
||
|
||
Printed all double excitations greater than 0.040885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2404 %
|
||
|
||
Double Excitation Contribution : 9.7596 %
|
||
|
||
||T1||/||T2|| : 3.0408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.653252 |
|
||
| 7 2 | 2 1 | 18 | | 0.653096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.071072 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.071060 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.085715 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.067313 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.068536 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.068550 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.067332 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.085729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.189990
|
||
|
||
Printed all double excitations greater than 0.062481
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353246 9.612324
|
||
2 0.368145 10.017741
|
||
3 0.813150 22.126948
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353246 9.612304
|
||
2 0.368144 10.017719
|
||
3 0.813150 22.126929
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.594294034575199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2687 %
|
||
|
||
Double Excitation Contribution : 2.7313 %
|
||
|
||
||T1||/||T2|| : 5.9676
|
||
|
||
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 | 33 | | -0.678405 |
|
||
| 7 2 | 1 1 | 17 | | 0.678405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007663 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007663 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010396 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007297 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.009761 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016896 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012381 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010753 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.011100 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007365 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008461 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007283 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008229 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009704 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019835 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011998 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.011100 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009986 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012161 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008458 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011396 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008181 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016896 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012381 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010753 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.011100 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007365 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012161 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008458 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008461 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007283 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008229 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011396 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008181 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010396 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007297 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.009761 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009704 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019835 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011998 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.011100 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009986 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007781 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007633 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008604 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.019279 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010379 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008258 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016003 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008258 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008541 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.019279 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010379 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008541 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009666 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009142 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008924 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.016003 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010903 |
|
||
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006766 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010903 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006766 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020572 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.020572 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013315 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013315 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009135 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007781 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007633 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008604 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016003 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008258 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.016003 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008258 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.019279 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010379 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008541 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.019279 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010379 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008541 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009666 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009142 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008924 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.020572 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010903 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006766 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010903 |
|
||
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006766 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020572 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013315 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013315 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009135 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010396 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007297 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.011100 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.009446 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009604 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008891 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013856 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008843 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007298 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009808 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009761 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.007004 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.011100 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.006825 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010741 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012161 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011613 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007009 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008574 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008458 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.009392 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017058 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010921 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010396 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007297 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.011100 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.006825 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.009392 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017058 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008843 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010921 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008891 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009808 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009761 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.007004 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.011100 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.009446 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010741 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012161 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011613 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007009 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008574 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008458 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009604 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013856 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.197250
|
||
|
||
Printed all double excitations greater than 0.006611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8241 %
|
||
|
||
Double Excitation Contribution : 4.1759 %
|
||
|
||
||T1||/||T2|| : 4.7903
|
||
|
||
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 | 33 | | 0.676318 |
|
||
| 7 2 | 1 1 | 17 | | 0.676318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.069890 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.044189 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.069890 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.044189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.195780
|
||
|
||
Printed all double excitations greater than 0.040870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2626 %
|
||
|
||
Double Excitation Contribution : 9.7374 %
|
||
|
||
||T1||/||T2|| : 3.0446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.653326 |
|
||
| 7 2 | 2 1 | 18 | | 0.653177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.071019 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.071006 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.085581 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.067153 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.068464 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.068478 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.067170 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.085596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.190013
|
||
|
||
Printed all double excitations greater than 0.062410
|
||
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= 0.368144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355893 9.684334
|
||
2 0.371136 10.099123
|
||
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= 0.371136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355879 9.683951
|
||
2 0.371120 10.098688
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.036323756013005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2838 %
|
||
|
||
Double Excitation Contribution : 2.7162 %
|
||
|
||
||T1||/||T2|| : 5.9847
|
||
|
||
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 | 33 | | -0.678277 |
|
||
| 7 2 | 1 1 | 17 | | 0.678277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007647 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007647 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010343 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007288 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.009657 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016957 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012544 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010899 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.011080 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007480 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008443 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007317 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008239 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009765 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019896 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012102 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.011080 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010072 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012090 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008437 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011380 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008204 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016957 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012544 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010899 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.011080 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007480 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012090 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008437 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008443 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007317 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008239 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011380 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008204 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010343 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007288 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.009657 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009765 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019896 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012102 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.011080 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010072 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007773 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007599 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008602 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.019172 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010367 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008257 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.015833 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008257 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008529 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.019172 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010367 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008529 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009575 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009041 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008862 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015833 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010872 |
|
||
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006765 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010872 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006765 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020450 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.020450 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013296 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013296 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009085 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007773 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007599 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008602 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.015833 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008257 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015833 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008257 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.019172 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010367 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008529 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.019172 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010367 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008529 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009575 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009041 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008862 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.020450 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010872 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006765 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010872 |
|
||
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006765 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020450 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013296 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013296 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009085 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010343 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007288 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.011080 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.009568 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009807 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008853 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013695 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008818 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007267 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009509 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009657 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.006922 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.011080 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.006976 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010514 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012090 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011381 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006960 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008470 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008437 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.008916 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017158 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010758 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010343 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007288 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.011080 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.006976 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.008916 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017158 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008818 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010758 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008853 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009509 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009657 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.006922 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.011080 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.009568 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010514 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012090 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011381 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006960 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008470 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008437 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009807 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013695 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.197265
|
||
|
||
Printed all double excitations greater than 0.006592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9207 %
|
||
|
||
Double Excitation Contribution : 4.0793 %
|
||
|
||
||T1||/||T2|| : 4.8491
|
||
|
||
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 | 33 | | 0.676487 |
|
||
| 7 2 | 1 1 | 17 | | 0.676487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067244 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.043636 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067244 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.043636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195878
|
||
|
||
Printed all double excitations greater than 0.040395
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.355879
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355953 9.685966
|
||
|
||
Converged root to diff. -0.000074 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.051491009569503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2841 %
|
||
|
||
Double Excitation Contribution : 2.7159 %
|
||
|
||
||T1||/||T2|| : 5.9850
|
||
|
||
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 | 33 | | -0.678276 |
|
||
| 7 2 | 1 1 | 17 | | 0.678276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007647 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007647 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010342 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007288 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.009657 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016960 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012543 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010900 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.011080 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007483 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008443 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007318 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008238 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009768 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019895 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012103 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.011080 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010075 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012090 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008437 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011380 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008203 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016960 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012543 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010900 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.011080 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007483 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012090 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008437 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008443 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007318 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008238 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011380 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008203 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010342 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007288 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.009657 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009768 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019895 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012103 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.011080 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010075 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007773 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007598 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008602 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.019169 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010366 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008258 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.015832 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008258 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008529 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.019169 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010366 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008529 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009574 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009038 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008861 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015832 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010871 |
|
||
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006765 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010871 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006765 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020449 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.020449 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013297 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013297 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009085 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007773 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007598 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008602 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.015832 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008258 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015832 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008258 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.019169 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010366 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008529 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.019169 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010366 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008529 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009574 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009038 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008861 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.020449 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010871 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006765 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010871 |
|
||
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006765 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020449 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013297 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013297 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009085 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010342 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007288 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.011080 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.009572 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009806 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008852 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013689 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008816 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007266 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009502 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009657 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.006922 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.011080 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.006980 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010513 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012090 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011374 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006959 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008466 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008437 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.008907 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017157 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010753 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010342 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007288 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.011080 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.006980 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.008907 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017157 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008816 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010753 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008852 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009502 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009657 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.006922 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.011080 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.009572 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010513 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012090 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011374 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006959 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008466 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008437 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009806 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013689 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.197265
|
||
|
||
Printed all double excitations greater than 0.006592
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.819516
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3164894701 8.6121165681
|
||
2 0.3456214994 9.4048394111
|
||
3 0.7581479137 20.6302541665
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.090954252392194
|
||
@@ 8 2 -109.061822223058854
|
||
@@ 8 3 -108.649295808790356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1202 % / 0.5927 %
|
||
|
||
||T1||/||T2|| : 11.8013
|
||
|
||
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 | 33 | | 0.680445 |
|
||
| 7 2 | 1 1 | 17 | | 0.680445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003916 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003916 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003452 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003452 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004692 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005916 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004333 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005601 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004354 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008939 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007657 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006430 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004278 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004692 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005916 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004333 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005601 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004354 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006028 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008939 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004003 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007657 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005225 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006430 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004278 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003809 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003908 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004337 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009853 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005291 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004132 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.004601 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004487 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003607 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004409 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004390 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003515 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005054 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004461 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004323 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007911 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009036 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004282 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004611 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005501 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003405 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004691 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011911 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004628 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004233 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010061 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006589 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004261 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003809 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003908 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004337 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003607 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007911 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004132 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004390 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003515 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009853 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005291 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004409 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005054 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004461 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004323 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.004601 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004487 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010061 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004611 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005501 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003405 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004691 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011911 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004628 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004233 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006589 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009036 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004282 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004261 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004595 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005327 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003653 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004404 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006603 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004237 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003621 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004298 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004826 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003431 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005694 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005100 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006141 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003737 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005816 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003443 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004318 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004212 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007721 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006081 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004595 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005327 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003653 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005225 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005694 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007721 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006081 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004237 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004298 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004826 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003431 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005100 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006141 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003737 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005816 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003443 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004318 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004212 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006028 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004003 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004404 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006603 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.199286
|
||
|
||
|
||
Printed all double excitations greater than 0.003377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7675 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 1.0836 %
|
||
|
||
||T1||/||T2|| : 8.9518
|
||
|
||
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 | 33 | | 0.683072 |
|
||
| 7 2 | 1 1 | 17 | | -0.683072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035926 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.022453 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035926 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.022453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198764
|
||
|
||
|
||
Printed all double excitations greater than 0.022204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9328 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8361 % / 95.2311 %
|
||
|
||
||T1||/||T2|| : 0.2023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.117690 |
|
||
| 6 3 | 2 1 | 34 | | -0.044513 |
|
||
| 7 2 | 2 1 | 18 | | -0.044523 |
|
||
| 8 1 | 1 2 | 9 | | -0.134568 |
|
||
| 8 1 | 2 2 | 10 | | -0.046982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.653279 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.653280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
|
||
Printed all single excitations greater than 0.039663
|
||
|
||
|
||
Printed all double excitations greater than 0.196028
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.758148
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316823 8.621196
|
||
2 0.346079 9.417294
|
||
3 0.760024 20.681300
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.760024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316814 8.620958
|
||
2 0.346068 9.416994
|
||
3 0.759971 20.679859
|
||
|
||
Converged root to diff. 0.000053 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.647472850355229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1198 % / 0.5919 %
|
||
|
||
||T1||/||T2|| : 11.8112
|
||
|
||
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 | 33 | | 0.680417 |
|
||
| 7 2 | 1 1 | 17 | | 0.680417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003914 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003914 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003451 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003451 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004694 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005923 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004338 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005594 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004352 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008930 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007659 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006433 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004283 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004694 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005923 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004338 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005594 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004352 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005998 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008930 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003997 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007659 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005211 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006433 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004283 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003808 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003905 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004338 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009842 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005290 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004132 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.004600 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004478 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003607 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004407 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004386 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003515 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005047 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004454 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004320 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007899 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009020 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004277 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004609 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005497 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003404 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004675 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011896 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004623 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004228 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010051 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006587 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004257 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003808 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003905 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004338 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003607 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007899 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004132 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004386 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003515 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009842 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005290 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004407 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005047 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004454 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004320 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.004600 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004478 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010051 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004609 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005497 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003404 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004675 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011896 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004623 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004228 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006587 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009020 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004277 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004257 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004590 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005322 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003653 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004411 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006583 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004231 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003616 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004283 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004820 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003428 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005693 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005090 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006136 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003724 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005802 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003439 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004308 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004211 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007687 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006086 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004590 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005322 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003653 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005211 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005693 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007687 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006086 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004231 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004283 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004820 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003428 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005090 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006136 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003724 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005802 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003439 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004308 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004211 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005998 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003997 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004411 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006583 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.003375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1486 % / 1.0784 %
|
||
|
||
||T1||/||T2|| : 8.9723
|
||
|
||
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 | 33 | | 0.683062 |
|
||
| 7 2 | 1 1 | 17 | | -0.683062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035685 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.022399 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035685 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.022399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8319 % / 95.1649 %
|
||
|
||
||T1||/||T2|| : 0.2042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.118862 |
|
||
| 6 3 | 2 1 | 34 | | -0.045839 |
|
||
| 7 2 | 2 1 | 18 | | -0.045838 |
|
||
| 8 1 | 1 2 | 9 | | -0.135167 |
|
||
| 8 1 | 2 2 | 10 | | -0.047027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.652979 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.652979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
|
||
Printed all single excitations greater than 0.040016
|
||
|
||
|
||
Printed all double excitations greater than 0.195956
|
||
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= 0.346068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318677 8.671637
|
||
2 0.348633 9.486800
|
||
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= 0.348633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318668 8.671403
|
||
2 0.348623 9.486509
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.058820930689635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1180 % / 0.5861 %
|
||
|
||
||T1||/||T2|| : 11.8755
|
||
|
||
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 | 33 | | 0.680259 |
|
||
| 7 2 | 1 1 | 17 | | 0.680259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003902 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003902 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004720 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005970 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004366 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005555 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004343 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008868 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007666 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006443 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004305 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004720 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005970 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004366 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005555 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004343 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005812 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008868 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003944 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007666 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005124 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006443 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004305 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003803 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003892 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004335 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009774 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005281 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004129 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.004524 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004402 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003593 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004398 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004369 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003513 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005005 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004410 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004301 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007805 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008887 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004229 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004603 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005477 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003403 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004566 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011784 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004588 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004193 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009973 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006572 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004235 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003803 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003892 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004335 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003593 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007805 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004129 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004369 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003513 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009774 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005281 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004398 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005005 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004410 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004301 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.004524 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004402 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009973 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004603 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005477 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003403 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004566 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011784 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004588 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004193 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006572 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008887 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004229 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004235 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004561 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005288 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003647 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004452 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006496 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004207 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003596 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004171 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004762 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003394 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005685 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005011 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006092 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003637 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005696 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003417 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004255 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004201 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007462 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006112 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004561 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005288 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003647 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005124 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005685 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007462 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006112 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004207 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004171 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004762 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003394 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005011 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006092 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003637 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005696 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003417 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004255 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004201 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005812 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003944 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004452 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006496 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.003356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1463 % / 1.0492 %
|
||
|
||
||T1||/||T2|| : 9.0911
|
||
|
||
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 | 33 | | 0.683009 |
|
||
| 7 2 | 1 1 | 17 | | -0.683009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.034364 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.022126 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.034364 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.022126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.021868
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318768 8.674113
|
||
|
||
Converged root to diff. -0.000100 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.088675909761307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1180 % / 0.5861 %
|
||
|
||
||T1||/||T2|| : 11.8755
|
||
|
||
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 | 33 | | 0.680259 |
|
||
| 7 2 | 1 1 | 17 | | 0.680259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003902 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003902 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004720 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005970 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004366 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005555 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004343 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008868 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007666 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006443 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004305 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004720 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005970 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004366 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005555 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004343 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005812 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008868 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003944 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007666 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005124 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006443 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004305 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003803 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003892 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004335 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009774 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005281 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004129 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.004524 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004402 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003593 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004398 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004369 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003513 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005005 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004410 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004301 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007805 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008887 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004229 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004603 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005477 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003403 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004566 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011784 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004588 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004193 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009973 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006572 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004235 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003803 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003892 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004335 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003593 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007805 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004129 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004369 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003513 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009774 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005281 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004398 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005005 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004410 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004301 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.004524 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004402 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009973 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004603 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005477 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003403 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004566 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011784 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004588 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004193 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006572 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008887 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004229 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004235 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004561 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005288 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003647 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004452 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006496 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004207 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003596 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004171 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004762 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003394 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005685 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005011 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006092 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003637 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005696 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003417 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004255 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004201 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007462 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006112 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004561 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005288 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003647 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005124 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005685 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007462 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006112 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004207 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004171 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004762 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003394 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005011 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006092 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003637 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005696 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003417 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004255 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004201 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005812 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003944 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004452 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006496 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.003356
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9881250998
|
||
Total MP2 energy: -109.3927174443
|
||
Total CC2 energy: -109.4001109366
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5799764 | 15.78196 | 127290.112 | 94.39 |
|
||
| ^1Ag | 2 | 0.6794483 | 18.48873 | 149121.671 | 95.80 |
|
||
| ^1Ag | 3 | 0.6926392 | 18.84767 | 152016.724 | 97.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5433197 | 14.78448 | 119244.896 | 98.30 |
|
||
| ^3Ag | 2 | 0.6625108 | 18.02784 | 145404.314 | 98.69 |
|
||
| ^3Ag | 3 | 0.6736441 | 18.33079 | 147847.784 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5134264 | 13.97104 | 112684.059 | 92.40 |
|
||
| ^1B3u | 2 | 0.6261274 | 17.03779 | 137419.069 | 96.29 |
|
||
| ^1B3u | 3 | 0.6356628 | 17.29726 | 139511.853 | 95.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4207379 | 11.44886 | 92341.285 | 98.40 |
|
||
| ^3B3u | 2 | 0.6044234 | 16.44720 | 132655.604 | 98.81 |
|
||
| ^3B3u | 3 | 0.6350143 | 17.27962 | 139369.523 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5134264 | 13.97104 | 112684.059 | 92.40 |
|
||
| ^1B2u | 2 | 0.6261274 | 17.03779 | 137419.069 | 96.29 |
|
||
| ^1B2u | 3 | 0.6356628 | 17.29726 | 139511.853 | 95.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4207379 | 11.44886 | 92341.285 | 98.40 |
|
||
| ^3B2u | 2 | 0.6044234 | 16.44720 | 132655.604 | 98.81 |
|
||
| ^3B2u | 3 | 0.6350143 | 17.27962 | 139369.523 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6926394 | 18.84768 | 152016.768 | 96.69 |
|
||
| ^1B1g | 2 | 0.6977258 | 18.98608 | 153133.112 | 96.90 |
|
||
| ^1B1g | 3 | 0.9673806 | 26.32376 | 212315.488 | 94.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6857096 | 18.65911 | 150495.851 | 99.08 |
|
||
| ^3B1g | 2 | 0.6982320 | 18.99986 | 153244.207 | 98.97 |
|
||
| ^3B1g | 3 | 0.9616522 | 26.16789 | 211058.257 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3930757 | 10.69613 | 86270.139 | 97.70 |
|
||
| ^1B1u | 2 | 0.5647633 | 15.36799 | 123951.217 | 96.94 |
|
||
| ^1B1u | 3 | 0.5926570 | 16.12702 | 130073.184 | 94.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2950136 | 8.02773 | 64747.993 | 99.49 |
|
||
| ^3B1u | 2 | 0.3356976 | 9.13480 | 73677.101 | 99.46 |
|
||
| ^3B1u | 3 | 0.5729200 | 15.58995 | 125741.398 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3425557 | 9.32142 | 75182.294 | 95.19 |
|
||
| ^1B2g | 2 | 0.6694145 | 18.21570 | 146919.506 | 96.43 |
|
||
| ^1B2g | 3 | 0.7554594 | 20.55709 | 165804.164 | 93.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2970278 | 8.08254 | 65190.058 | 98.79 |
|
||
| ^3B2g | 2 | 0.6585013 | 17.91873 | 144524.320 | 98.85 |
|
||
| ^3B2g | 3 | 0.7470039 | 20.32701 | 163948.395 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3425557 | 9.32142 | 75182.294 | 95.19 |
|
||
| ^1B3g | 2 | 0.6694145 | 18.21570 | 146919.506 | 96.43 |
|
||
| ^1B3g | 3 | 0.7554594 | 20.55709 | 165804.164 | 93.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2970278 | 8.08254 | 65190.058 | 98.79 |
|
||
| ^3B3g | 2 | 0.6585013 | 17.91873 | 144524.320 | 98.85 |
|
||
| ^3B3g | 3 | 0.7470039 | 20.32701 | 163948.395 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3727500 | 10.14304 | 81809.174 | 98.04 |
|
||
| ^1Au | 2 | 0.3930757 | 10.69613 | 86270.143 | 97.70 |
|
||
| ^1Au | 3 | 0.8407946 | 22.87918 | 184533.083 | 96.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3356974 | 9.13479 | 73677.056 | 99.46 |
|
||
| ^3Au | 2 | 0.3718468 | 10.11847 | 81610.939 | 99.29 |
|
||
| ^3Au | 3 | 0.8330503 | 22.66845 | 182833.416 | 98.80 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8201345068
|
||
2 ^1Ag -108.7206626060
|
||
3 ^1Ag -108.7074717711
|
||
1 ^3Ag -108.8567912081
|
||
2 ^3Ag -108.7376001302
|
||
3 ^3Ag -108.7264668601
|
||
1 ^1B3u -108.8866845835
|
||
2 ^1B3u -108.7739835829
|
||
3 ^1B3u -108.7644481562
|
||
1 ^3B3u -108.9793730825
|
||
2 ^3B3u -108.7956875271
|
||
3 ^3B3u -108.7650966589
|
||
1 ^1B2u -108.8866845835
|
||
2 ^1B2u -108.7739835829
|
||
3 ^1B2u -108.7644481562
|
||
1 ^3B2u -108.9793730825
|
||
2 ^3B2u -108.7956875271
|
||
3 ^3B2u -108.7650966589
|
||
1 ^1B1g -108.7074715691
|
||
2 ^1B1g -108.7023851336
|
||
3 ^1B1g -108.4327303830
|
||
1 ^3B1g -108.7144013782
|
||
2 ^3B1g -108.7018789486
|
||
3 ^3B1g -108.4384587512
|
||
1 ^1B1u -109.0070352559
|
||
2 ^1B1u -108.8353476313
|
||
3 ^1B1u -108.8074538981
|
||
1 ^3B1u -109.1050973700
|
||
2 ^3B1u -109.0644133602
|
||
3 ^3B1u -108.8271909665
|
||
1 ^1B2g -109.0575551957
|
||
2 ^1B2g -108.7306964047
|
||
3 ^1B2g -108.6446515741
|
||
1 ^3B2g -109.1030831743
|
||
2 ^3B2g -108.7416096744
|
||
3 ^3B2g -108.6531070801
|
||
1 ^1B3g -109.0575551957
|
||
2 ^1B3g -108.7306964047
|
||
3 ^1B3g -108.6446515741
|
||
1 ^3B3g -109.1030831743
|
||
2 ^3B3g -108.7416096744
|
||
3 ^3B3g -108.6531070801
|
||
1 ^1Au -109.0273609116
|
||
2 ^1Au -109.0070352404
|
||
3 ^1Au -108.5593163390
|
||
1 ^3Au -109.0644135665
|
||
2 ^3Au -109.0282641349
|
||
3 ^3Au -108.5670605919
|
||
|
||
|
||
Total SCF energy: -108.9881250998
|
||
Total RSTAR energy: -109.4001109366
|
||
Total CCSD energy: -109.3853347821
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5876802 | 15.99159 | 128980.897 | 93.80 |
|
||
| ^1Ag | 2 | 0.6751944 | 18.37298 | 148188.050 | 92.21 |
|
||
| ^1Ag | 3 | 0.6766928 | 18.41375 | 148516.897 | 95.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5487684 | 14.93275 | 120440.740 | 98.45 |
|
||
| ^3Ag | 2 | 0.6588368 | 17.92786 | 144597.969 | 98.76 |
|
||
| ^3Ag | 3 | 0.6673237 | 18.15880 | 146460.613 | 98.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5003237 | 13.61450 | 109808.352 | 85.81 |
|
||
| ^1B3u | 2 | 0.6179425 | 16.81507 | 135622.709 | 95.99 |
|
||
| ^1B3u | 3 | 0.6394047 | 17.39909 | 140333.112 | 93.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4151975 | 11.29810 | 91125.316 | 97.99 |
|
||
| ^3B3u | 2 | 0.5978933 | 16.26950 | 131222.411 | 98.89 |
|
||
| ^3B3u | 3 | 0.6331375 | 17.22855 | 138957.612 | 97.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5003237 | 13.61450 | 109808.352 | 85.81 |
|
||
| ^1B2u | 2 | 0.6179425 | 16.81507 | 135622.709 | 95.99 |
|
||
| ^1B2u | 3 | 0.6394047 | 17.39909 | 140333.112 | 93.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4151975 | 11.29810 | 91125.316 | 97.99 |
|
||
| ^3B2u | 2 | 0.5978933 | 16.26950 | 131222.411 | 98.89 |
|
||
| ^3B2u | 3 | 0.6331375 | 17.22855 | 138957.612 | 97.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6766926 | 18.41374 | 148516.847 | 94.05 |
|
||
| ^1B1g | 2 | 0.6832705 | 18.59274 | 149960.547 | 95.13 |
|
||
| ^1B1g | 3 | 0.8087838 | 22.00813 | 177507.514 | 3.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6716237 | 18.27581 | 147404.366 | 98.52 |
|
||
| ^3B1g | 2 | 0.6825759 | 18.57383 | 149808.088 | 98.28 |
|
||
| ^3B1g | 3 | 0.7482589 | 20.36116 | 164223.854 | 3.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3764874 | 10.24474 | 82629.441 | 96.39 |
|
||
| ^1B1u | 2 | 0.5628751 | 15.31661 | 123536.805 | 95.99 |
|
||
| ^1B1u | 3 | 0.6046533 | 16.45345 | 132706.050 | 94.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2744793 | 7.46896 | 60241.253 | 99.41 |
|
||
| ^3B1u | 2 | 0.3199925 | 8.70744 | 70230.225 | 99.36 |
|
||
| ^3B1u | 3 | 0.5791491 | 15.75945 | 127108.524 | 98.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3412478 | 9.28583 | 74895.245 | 94.18 |
|
||
| ^1B2g | 2 | 0.6599729 | 17.95878 | 144847.316 | 95.53 |
|
||
| ^1B2g | 3 | 0.7574332 | 20.61081 | 166237.380 | 92.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2930587 | 7.97453 | 64318.956 | 98.72 |
|
||
| ^3B2g | 2 | 0.6494027 | 17.67115 | 142527.414 | 98.70 |
|
||
| ^3B2g | 3 | 0.7417674 | 20.18452 | 162799.123 | 97.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3412478 | 9.28583 | 74895.245 | 94.18 |
|
||
| ^1B3g | 2 | 0.6599729 | 17.95878 | 144847.316 | 95.53 |
|
||
| ^1B3g | 3 | 0.7574332 | 20.61081 | 166237.380 | 92.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2930587 | 7.97453 | 64318.956 | 98.72 |
|
||
| ^3B3g | 2 | 0.6494027 | 17.67115 | 142527.414 | 98.70 |
|
||
| ^3B3g | 3 | 0.7417674 | 20.18452 | 162799.123 | 97.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3598821 | 9.79289 | 78984.986 | 97.43 |
|
||
| ^1Au | 2 | 0.3764877 | 10.24475 | 82629.495 | 96.39 |
|
||
| ^1Au | 3 | 0.8268136 | 22.49874 | 181464.614 | 93.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3199923 | 8.70743 | 70230.201 | 99.36 |
|
||
| ^3Au | 2 | 0.3537873 | 9.62704 | 77647.340 | 98.98 |
|
||
| ^3Au | 3 | 0.8195160 | 22.30016 | 179862.972 | 98.18 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7976545705
|
||
2 ^1Ag -108.7101403409
|
||
3 ^1Ag -108.7086420002
|
||
1 ^3Ag -108.8365663896
|
||
2 ^3Ag -108.7264979519
|
||
3 ^3Ag -108.7180111197
|
||
1 ^1B3u -108.8850111102
|
||
2 ^1B3u -108.7673922468
|
||
3 ^1B3u -108.7459300694
|
||
1 ^3B3u -108.9701372896
|
||
2 ^3B3u -108.7874414793
|
||
3 ^3B3u -108.7521973089
|
||
1 ^1B2u -108.8850111102
|
||
2 ^1B2u -108.7673922468
|
||
3 ^1B2u -108.7459300694
|
||
1 ^3B2u -108.9701372896
|
||
2 ^3B2u -108.7874414793
|
||
3 ^3B2u -108.7521973089
|
||
1 ^1B1g -108.7086422292
|
||
2 ^1B1g -108.7020642479
|
||
3 ^1B1g -108.5765510302
|
||
1 ^3B1g -108.7137110671
|
||
2 ^3B1g -108.7027589019
|
||
3 ^3B1g -108.6370758385
|
||
1 ^1B1u -109.0088473433
|
||
2 ^1B1u -108.8224596764
|
||
3 ^1B1u -108.7806815211
|
||
1 ^3B1u -109.1108554361
|
||
2 ^3B1u -109.0653423278
|
||
3 ^3B1u -108.8061857290
|
||
1 ^1B2g -109.0440869344
|
||
2 ^1B2g -108.7253618426
|
||
3 ^1B2g -108.6279015416
|
||
1 ^3B2g -109.0922760546
|
||
2 ^3B2g -108.7359320950
|
||
3 ^3B2g -108.6435673913
|
||
1 ^1B3g -109.0440869344
|
||
2 ^1B3g -108.7253618426
|
||
3 ^1B3g -108.6279015416
|
||
1 ^3B3g -109.0922760546
|
||
2 ^3B3g -108.7359320950
|
||
3 ^3B3g -108.6435673913
|
||
1 ^1Au -109.0254527032
|
||
2 ^1Au -109.0088470960
|
||
3 ^1Au -108.5585211557
|
||
1 ^3Au -109.0653424391
|
||
2 ^3Au -109.0315474680
|
||
3 ^3Au -108.5658187766
|
||
|
||
|
||
Total SCF energy: -108.9881250998
|
||
Total RSTAR energy: -109.3853347821
|
||
Total CC3 energy: -109.4074437224
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5814139 | 15.82108 | 127605.603 | 91.37 |
|
||
| ^1Ag | 2 | 0.6477355 | 17.62578 | 142161.507 | 33.42 |
|
||
| ^1Ag | 3 | 0.6648788 | 18.09227 | 145924.029 | 92.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5436134 | 14.79247 | 119309.339 | 98.02 |
|
||
| ^3Ag | 2 | 0.6500031 | 17.68748 | 142659.183 | 98.42 |
|
||
| ^3Ag | 3 | 0.6612581 | 17.99375 | 145129.383 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4897633 | 13.32714 | 107490.620 | 76.99 |
|
||
| ^1B3u | 2 | 0.6062009 | 16.49557 | 133045.725 | 94.94 |
|
||
| ^1B3u | 3 | 0.6330841 | 17.22710 | 138945.905 | 91.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4130279 | 11.23906 | 90649.145 | 97.08 |
|
||
| ^3B3u | 2 | 0.5881444 | 16.00422 | 129082.767 | 98.57 |
|
||
| ^3B3u | 3 | 0.6194980 | 16.85740 | 135964.099 | 85.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4897633 | 13.32714 | 107490.620 | 76.99 |
|
||
| ^1B2u | 2 | 0.6062009 | 16.49557 | 133045.725 | 94.94 |
|
||
| ^1B2u | 3 | 0.6330841 | 17.22710 | 138945.905 | 91.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4130279 | 11.23906 | 90649.145 | 97.08 |
|
||
| ^3B2u | 2 | 0.5881444 | 16.00422 | 129082.767 | 98.57 |
|
||
| ^3B2u | 3 | 0.6194980 | 16.85740 | 135964.099 | 85.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6648752 | 18.09218 | 145923.248 | 90.81 |
|
||
| ^1B1g | 2 | 0.6711942 | 18.26412 | 147310.108 | 92.67 |
|
||
| ^1B1g | 3 | 0.6936095 | 18.87408 | 152229.695 | 1.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6521553 | 17.74605 | 143131.534 | 65.46 |
|
||
| ^3B1g | 2 | 0.6666338 | 18.14003 | 146309.203 | 85.79 |
|
||
| ^3B1g | 3 | 0.6672349 | 18.15638 | 146441.130 | 53.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3711191 | 10.09866 | 81451.227 | 95.92 |
|
||
| ^1B1u | 2 | 0.5390278 | 14.66769 | 118302.935 | 95.53 |
|
||
| ^1B1u | 3 | 0.5973223 | 16.25397 | 131097.080 | 92.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2755431 | 7.49791 | 60474.716 | 99.34 |
|
||
| ^3B1u | 2 | 0.3187771 | 8.67437 | 69963.495 | 99.30 |
|
||
| ^3B1u | 3 | 0.5732251 | 15.59825 | 125808.359 | 97.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3388175 | 9.21969 | 74361.853 | 92.66 |
|
||
| ^1B2g | 2 | 0.6475112 | 17.61968 | 142112.283 | 94.21 |
|
||
| ^1B2g | 3 | 0.7510580 | 20.43733 | 164838.171 | 87.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2911091 | 7.92148 | 63891.067 | 98.43 |
|
||
| ^3B2g | 2 | 0.6379563 | 17.35967 | 140015.224 | 98.28 |
|
||
| ^3B2g | 3 | 0.7335973 | 19.96220 | 161005.993 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3388175 | 9.21969 | 74361.853 | 92.66 |
|
||
| ^1B3g | 2 | 0.6475112 | 17.61968 | 142112.283 | 94.21 |
|
||
| ^1B3g | 3 | 0.7510580 | 20.43733 | 164838.171 | 87.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2911091 | 7.92148 | 63891.067 | 98.43 |
|
||
| ^3B3g | 2 | 0.6379563 | 17.35967 | 140015.224 | 98.28 |
|
||
| ^3B3g | 3 | 0.7335973 | 19.96220 | 161005.993 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3559527 | 9.68597 | 78122.590 | 97.28 |
|
||
| ^1Au | 2 | 0.3711200 | 10.09869 | 81451.417 | 95.92 |
|
||
| ^1Au | 3 | 0.8131497 | 22.12693 | 178465.726 | 90.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3187678 | 8.67411 | 69961.448 | 99.30 |
|
||
| ^3Au | 2 | 0.3486228 | 9.48651 | 76513.858 | 98.80 |
|
||
| ^3Au | 3 | 0.7599709 | 20.67986 | 166794.325 | 4.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8260298095
|
||
2 ^1Ag -108.7597082321
|
||
3 ^1Ag -108.7425649192
|
||
1 ^3Ag -108.8638303691
|
||
2 ^3Ag -108.7574406536
|
||
3 ^3Ag -108.7461855939
|
||
1 ^1B3u -108.9176804179
|
||
2 ^1B3u -108.8012427915
|
||
3 ^1B3u -108.7743595893
|
||
1 ^3B3u -108.9944158219
|
||
2 ^3B3u -108.8192993569
|
||
3 ^3B3u -108.7879456973
|
||
1 ^1B2u -108.9176804179
|
||
2 ^1B2u -108.8012427915
|
||
3 ^1B2u -108.7743595893
|
||
1 ^3B2u -108.9944158219
|
||
2 ^3B2u -108.8192993569
|
||
3 ^3B2u -108.7879456973
|
||
1 ^1B1g -108.7425684762
|
||
2 ^1B1g -108.7362494791
|
||
3 ^1B1g -108.7138341920
|
||
1 ^3B1g -108.7552884623
|
||
2 ^3B1g -108.7408099350
|
||
3 ^3B1g -108.7402088324
|
||
1 ^1B1u -109.0363246239
|
||
2 ^1B1u -108.8684158861
|
||
3 ^1B1u -108.8101214718
|
||
1 ^3B1u -109.1319006385
|
||
2 ^3B1u -109.0886665798
|
||
3 ^3B1u -108.8342186547
|
||
1 ^1B2g -109.0686261858
|
||
2 ^1B2g -108.7599325126
|
||
3 ^1B2g -108.6563857467
|
||
1 ^3B2g -109.1163345985
|
||
2 ^3B2g -108.7694874133
|
||
3 ^3B2g -108.6738464323
|
||
1 ^1B3g -109.0686261858
|
||
2 ^1B3g -108.7599325126
|
||
3 ^1B3g -108.6563857467
|
||
1 ^3B3g -109.1163345985
|
||
2 ^3B3g -108.7694874133
|
||
3 ^3B3g -108.6738464323
|
||
1 ^1Au -109.0514910096
|
||
2 ^1Au -109.0363237560
|
||
3 ^1Au -108.5942940346
|
||
1 ^3Au -109.0886759098
|
||
2 ^3Au -109.0588209307
|
||
3 ^3Au -108.6474728504
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 47613.875 11947.183
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 11:04:35 2020
|
||
Host name : nazare121
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 13 hours 13 minutes 39 seconds
|
||
Total wall time used in DALTON: 3 hours 19 minutes 9 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 11:04:35 2020
|
||
Host name : nazare121
|