18959 lines
866 KiB
Plaintext
18959 lines
866 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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||
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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) : Sat Jan 25 09:25:21 2020
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Host name : nazare054.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/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
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.900
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 1.45000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-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 1.4500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.534614 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.534614
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 16.488899 0.000000 1.000000 0.000000
|
||
IC 16.488899 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 30649.65 MHz ( 1.022362 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 16.896551724138 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 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
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.39 seconds
|
||
Total CPU time used in HERMIT: 2.58 seconds
|
||
Total wall time used in HERMIT: 0.65 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.671134 -1.199885 -0.536145
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.584867
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.584867
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.672350 -0.862439 -0.335647
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.432533
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.432533
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:25:22 2020
|
||
Host name : nazare054.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 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 0.21 seconds
|
||
WALL time used in FORMSUP is 0.21 seconds
|
||
@ 1 -108.546618289 1.80D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012522
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.676150822 3.09D-01 -1.30D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011195
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.681125273 7.28D-02 -4.97D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012048
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.681637782 1.47D-02 -5.13D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011481
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.681661805 3.26D-03 -2.40D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011575
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.681663017 5.39D-04 -1.21D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011537
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.681663046 5.88D-05 -2.96D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011540
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.681663047 9.10D-06 -4.07D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011540
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.681663047 9.57D-07 -1.06D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.681663046849 9.57D-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 -15.79318673 -1.22153437 -0.57533908 0.26645842 0.41193105
|
||
0.77913222 1.13582915 1.25244275 1.56920717 2.43525724
|
||
2.74179309 2.92698970 2.96732682 3.20421121 4.00499999
|
||
6.34734522 6.70735149 7.09856571 7.11966330 8.74518673
|
||
8.76094130 8.86733280 9.41553022
|
||
|
||
2 B3u -0.48234323 0.37883977 0.89202673 1.35993637 2.48393657
|
||
2.54459262 3.13496984 3.27627996 6.78572669 6.95040910
|
||
8.60990013 8.70309664 8.94418727 9.34772705 10.75657263
|
||
25.83419622
|
||
|
||
3 B2u -0.48234323 0.37883977 0.89202673 1.35993637 2.48393657
|
||
2.54459262 3.13496984 3.27627996 6.78572669 6.95040910
|
||
8.60990013 8.70309664 8.94418727 9.34772705 10.75657263
|
||
25.83419622
|
||
|
||
4 B1g 0.77913222 2.43525724 2.92698970 6.70735149 7.09856571
|
||
8.74518673 8.86733280 10.54858647
|
||
|
||
5 B1u -15.79247440 -0.90069725 0.21734227 0.39249268 0.56963179
|
||
1.03943834 1.22421019 1.40551697 2.58225398 2.93921354
|
||
3.01960656 3.10133163 3.23321568 4.40159544 5.19328426
|
||
6.79505002 7.13985402 7.83199622 8.00718483 8.77064139
|
||
9.09317843 9.24088629
|
||
|
||
6 B2g -0.00785916 0.46440312 1.32960397 1.54801307 2.76692644
|
||
3.16406536 3.29527102 4.00418280 7.31619055 8.27085089
|
||
8.63132250 8.80371303 9.27474581 10.25852746 13.48810660
|
||
26.05346010
|
||
|
||
7 B3g -0.00785916 0.46440312 1.32960397 1.54801307 2.76692644
|
||
3.16406536 3.29527102 4.00418280 7.31619055 8.27085089
|
||
8.63132250 8.80371303 9.27474581 10.25852746 13.48810660
|
||
26.05346010
|
||
|
||
8 Au 1.03943834 3.01960656 3.23321568 7.13985402 7.83199622
|
||
9.09317843 9.24088629 11.08957399
|
||
|
||
E(LUMO) : -0.00785916 au (symmetry 7)
|
||
- E(HOMO) : -0.48234323 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.47448407 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.557 0.295
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.681663046849
|
||
@ Nuclear repulsion: 16.896551724138
|
||
@ Electronic energy: -125.578214770987
|
||
|
||
@ Final gradient norm: 0.000000956929
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:25:22 2020
|
||
Host name : nazare054.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 25Jan20 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 0.7087 -0.0067 0.0036 0.0906 -0.0108 -0.0000 0.2266
|
||
2 N :s 0.0050 0.6434 0.2099 0.0866 -0.0296 -0.0000 1.3388
|
||
3 N :s 0.0015 0.0062 -0.0095 -0.7877 0.1506 0.0000 -1.9878
|
||
4 N :s -0.0058 -0.0137 0.0120 -0.2413 0.0898 0.0000 1.5935
|
||
5 N :s -0.0027 -0.0650 0.1289 3.2290 -0.3485 0.0000 3.8310
|
||
6 N :pz -0.0093 -0.1491 0.6679 -0.1067 -0.2201 0.0000 0.0528
|
||
7 N :pz 0.0051 0.0003 -0.0100 0.1099 0.8836 -0.0000 -0.2850
|
||
8 N :pz 0.0055 0.0104 -0.0103 -0.5275 -3.7644 -0.0000 1.0935
|
||
9 N :pz 0.0022 0.0234 -0.0322 0.1865 1.5786 -0.0000 -0.4923
|
||
10 N :dxx -0.0006 0.0013 0.0010 -0.0297 0.0029 0.0803 -0.0800
|
||
11 N :dyy -0.0006 0.0013 0.0010 -0.0297 0.0029 -0.0803 -0.0800
|
||
12 N :dzz -0.0009 0.0032 -0.0020 -0.0309 0.0073 0.0000 -0.0463
|
||
13 N :dxx 0.0017 -0.0055 0.0008 -0.0540 0.0040 -0.3598 -0.1035
|
||
14 N :dyy 0.0017 -0.0055 0.0008 -0.0540 0.0040 0.3598 -0.1035
|
||
15 N :dzz 0.0029 0.0020 -0.0096 -0.0590 0.0270 -0.0000 -0.2276
|
||
16 N :dxx 0.0004 -0.0009 -0.0062 -0.5828 0.1344 0.3574 -1.3629
|
||
17 N :dyy 0.0004 -0.0009 -0.0062 -0.5828 0.1344 -0.3574 -1.3629
|
||
18 N :dzz 0.0004 0.0095 -0.0204 -0.5916 0.1114 -0.0000 -1.0328
|
||
19 N :fxxz -0.0003 -0.0000 0.0000 0.0036 0.0243 -0.0006 -0.0058
|
||
20 N :fyyz -0.0003 -0.0000 0.0000 0.0036 0.0243 0.0006 -0.0058
|
||
21 N :fzzz -0.0002 -0.0006 0.0006 0.0037 0.0192 0.0000 -0.0045
|
||
22 N :fxxz -0.0002 0.0006 -0.0018 0.0502 0.4081 -0.0025 -0.1272
|
||
23 N :fyyz -0.0002 0.0006 -0.0018 0.0502 0.4081 0.0025 -0.1272
|
||
24 N :fzzz -0.0003 -0.0022 0.0009 0.0575 0.4046 -0.0000 -0.1185
|
||
25 N :g500 -0.0002 0.0005 -0.0000 -0.0089 0.0014 0.0340 -0.0254
|
||
26 N :g500 -0.0003 0.0009 -0.0000 -0.0177 0.0027 0.0000 -0.0509
|
||
27 N :g500 -0.0005 0.0008 0.0001 -0.0172 0.0041 0.0336 -0.0400
|
||
28 N :g500 -0.0002 0.0005 -0.0000 -0.0089 0.0014 -0.0340 -0.0254
|
||
29 N :g500 -0.0005 0.0008 0.0001 -0.0172 0.0041 -0.0336 -0.0400
|
||
30 N :g500 -0.0003 0.0008 -0.0004 -0.0091 0.0029 0.0000 -0.0148
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.0722 -0.0336 0.0000 0.0394 -0.0000 0.4141
|
||
2 N :s -0.4990 -0.2314 0.0000 -0.1662 -0.0000 0.9811
|
||
3 N :s 0.5877 0.5234 -0.0000 -0.8960 0.0000 -5.1821
|
||
4 N :s -1.2351 -1.5166 0.0000 2.0170 0.0000 8.1156
|
||
5 N :s -0.3537 0.0528 -0.0000 -0.0573 0.0000 3.0697
|
||
6 N :pz -0.3385 0.6038 -0.0000 0.5670 0.0000 -0.1353
|
||
7 N :pz -1.4816 2.2725 0.0000 -0.0922 -0.0000 -0.0657
|
||
8 N :pz 6.3906 -8.6255 0.0000 -0.0962 0.0000 0.0974
|
||
9 N :pz -1.2660 0.5159 0.0000 0.1711 -0.0000 -0.0482
|
||
10 N :dxx -0.0081 -0.0189 -0.0347 0.0239 0.1848 -0.1735
|
||
11 N :dyy -0.0081 -0.0189 0.0347 0.0239 -0.1848 -0.1735
|
||
12 N :dzz 0.0698 0.0683 -0.0000 -0.1025 0.0000 -0.1493
|
||
13 N :dxx 0.1544 0.1795 0.2100 -0.4748 -1.2857 -0.2942
|
||
14 N :dyy 0.1544 0.1795 -0.2100 -0.4748 1.2857 -0.2942
|
||
15 N :dzz -0.1576 -0.2132 0.0000 0.6909 -0.0000 -0.5577
|
||
16 N :dxx -0.0020 -0.0169 -0.0940 0.1035 0.2812 -1.4627
|
||
17 N :dyy -0.0020 -0.0169 0.0940 0.1035 -0.2812 -1.4627
|
||
18 N :dzz 0.7526 0.5866 -0.0000 -0.5394 0.0000 -1.4157
|
||
19 N :fxxz -0.0398 0.0536 0.0333 -0.0037 0.0045 0.0038
|
||
20 N :fyyz -0.0398 0.0536 -0.0333 -0.0037 -0.0045 0.0038
|
||
21 N :fzzz -0.0327 0.0446 -0.0000 -0.0057 0.0000 0.0061
|
||
22 N :fxxz -0.6816 1.0042 -0.3298 -0.0155 -0.0399 -0.0443
|
||
23 N :fyyz -0.6816 1.0042 0.3298 -0.0155 0.0399 -0.0443
|
||
24 N :fzzz -0.6868 1.0308 -0.0000 -0.1084 -0.0000 0.0507
|
||
25 N :g500 -0.0032 -0.0067 -0.0161 0.0126 0.0892 -0.0574
|
||
26 N :g500 -0.0063 -0.0135 -0.0000 0.0251 0.0000 -0.1148
|
||
27 N :g500 0.0153 0.0181 -0.0135 -0.0209 0.0849 -0.1040
|
||
28 N :g500 -0.0032 -0.0067 0.0161 0.0126 -0.0892 -0.0574
|
||
29 N :g500 0.0153 0.0181 0.0135 -0.0209 -0.0849 -0.1040
|
||
30 N :g500 0.0217 0.0272 -0.0000 -0.0443 0.0000 -0.0500
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6177 0.3482 0.1713 -0.7961 0.1977 0.0000 -0.7160
|
||
2 N :px 0.0003 -0.8154 -0.1378 -2.3214 -0.2844 -0.0000 2.0714
|
||
3 N :px -0.0414 3.5528 0.6234 9.5198 1.2413 0.0000 -9.0986
|
||
4 N :px 0.0402 -1.1930 -0.1211 -0.8072 -0.1978 -0.0000 0.8122
|
||
5 N :dxz -0.0039 -0.0186 0.1399 0.0012 -0.2387 0.0000 -0.0655
|
||
6 N :dxz -0.0058 0.0792 -0.5898 0.0092 1.5909 -0.0000 0.5136
|
||
7 N :dxz -0.0290 -0.0507 0.6828 0.1006 -0.4241 -0.0000 -0.1640
|
||
8 N :fxxx 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 0.0159 0.0766
|
||
9 N :fxyy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 -0.0478 0.0766
|
||
10 N :fxzz 0.0009 -0.0204 -0.0073 -0.0540 0.0100 -0.0000 0.0812
|
||
11 N :fxxx 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 -0.1479 1.3195
|
||
12 N :fxyy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 0.4436 1.3195
|
||
13 N :fxzz 0.0085 -0.3834 -0.0458 -1.0774 -0.4669 -0.0000 1.2743
|
||
14 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 0.0020 -0.0339
|
||
15 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 -0.0060 -0.0339
|
||
16 N :g500 -0.0012 -0.0092 0.0567 -0.0027 -0.1155 0.0000 -0.0287
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.0644 -0.1466 0.0000 -4.1512
|
||
2 N :px -0.2966 -0.1418 0.0000 0.5988
|
||
3 N :px 1.2316 1.0819 -0.0000 5.3166
|
||
4 N :px -0.0675 -0.0416 -0.0000 0.8395
|
||
5 N :dxz -0.2503 -0.0764 0.0000 0.1912
|
||
6 N :dxz 1.8446 0.7827 -0.0000 -0.7630
|
||
7 N :dxz -0.5023 -0.1000 0.0000 0.0630
|
||
8 N :fxxx -0.0050 -0.0350 -0.0039 0.1517
|
||
9 N :fxyy -0.0050 -0.0350 0.0116 0.1517
|
||
10 N :fxzz -0.0350 0.0878 -0.0000 0.0598
|
||
11 N :fxxx -0.2836 -0.1255 -0.0051 -0.5293
|
||
12 N :fxyy -0.2836 -0.1255 0.0153 -0.5293
|
||
13 N :fxzz 0.1202 -0.1960 0.0000 -0.4771
|
||
14 N :g500 -0.1240 0.0740 -0.1424 0.0812
|
||
15 N :g500 -0.1240 0.0740 0.4271 0.0812
|
||
16 N :g500 -0.1007 -0.2754 0.0000 0.0745
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6177 0.3482 0.1713 -0.7961 0.1977 0.0000 -0.7160
|
||
2 N :py 0.0003 -0.8154 -0.1378 -2.3214 -0.2844 -0.0000 2.0714
|
||
3 N :py -0.0414 3.5528 0.6234 9.5198 1.2413 0.0000 -9.0986
|
||
4 N :py 0.0402 -1.1930 -0.1211 -0.8072 -0.1978 -0.0000 0.8122
|
||
5 N :dyz -0.0039 -0.0186 0.1399 0.0012 -0.2387 -0.0000 -0.0655
|
||
6 N :dyz -0.0058 0.0792 -0.5898 0.0092 1.5909 0.0000 0.5136
|
||
7 N :dyz -0.0290 -0.0507 0.6828 0.1006 -0.4241 -0.0000 -0.1640
|
||
8 N :fxxy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 -0.0478 0.0766
|
||
9 N :fyyy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 0.0159 0.0766
|
||
10 N :fyzz 0.0009 -0.0204 -0.0073 -0.0540 0.0100 0.0000 0.0812
|
||
11 N :fxxy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 0.4436 1.3195
|
||
12 N :fyyy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 -0.1479 1.3195
|
||
13 N :fyzz 0.0085 -0.3834 -0.0458 -1.0774 -0.4669 -0.0000 1.2743
|
||
14 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 -0.0060 -0.0339
|
||
15 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 0.0020 -0.0339
|
||
16 N :g500 -0.0012 -0.0092 0.0567 -0.0027 -0.1155 -0.0000 -0.0287
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.0644 -0.1466 -0.0000 -4.1512
|
||
2 N :py -0.2966 -0.1418 0.0000 0.5988
|
||
3 N :py 1.2316 1.0819 0.0000 5.3166
|
||
4 N :py -0.0675 -0.0416 0.0000 0.8395
|
||
5 N :dyz -0.2503 -0.0764 0.0000 0.1912
|
||
6 N :dyz 1.8446 0.7827 -0.0000 -0.7630
|
||
7 N :dyz -0.5023 -0.1000 0.0000 0.0630
|
||
8 N :fxxy -0.0050 -0.0350 0.0116 0.1517
|
||
9 N :fyyy -0.0050 -0.0350 -0.0039 0.1517
|
||
10 N :fyzz -0.0350 0.0878 -0.0000 0.0598
|
||
11 N :fxxy -0.2836 -0.1255 0.0153 -0.5293
|
||
12 N :fyyy -0.2836 -0.1255 -0.0051 -0.5293
|
||
13 N :fyzz 0.1202 -0.1960 -0.0000 -0.4771
|
||
14 N :g500 -0.1240 0.0740 0.4271 0.0812
|
||
15 N :g500 -0.1240 0.0740 -0.1424 0.0812
|
||
16 N :g500 -0.1007 -0.2754 0.0000 0.0745
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1606 0.0694 -0.3697 -0.1960 0.0000 -0.3855 2.4134
|
||
2 N :dxy -0.7196 -0.4199 2.5714 0.7788 -0.0000 1.3488 -8.8827
|
||
3 N :dxy 0.7148 0.1880 -0.5625 -0.0526 0.0000 -0.1392 0.6911
|
||
4 N :fxyz -0.0012 -0.0667 -0.0090 -0.0092 -0.0000 0.8133 0.1428
|
||
5 N :fxyz -0.0050 0.6596 0.0797 0.0785 0.0000 -0.3317 -0.0666
|
||
6 N :g500 0.0680 0.0321 -0.1785 -0.1576 0.2039 -0.1308 0.8859
|
||
7 N :g500 0.0680 0.0321 -0.1785 -0.1576 -0.2039 -0.1308 0.8859
|
||
8 N :g500 0.0673 0.0269 -0.1699 0.3568 0.0000 -0.1527 0.9368
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.3406
|
||
2 N :dxy 14.1128
|
||
3 N :dxy -0.7554
|
||
4 N :fxyz 0.0107
|
||
6 N :g500 -1.5599
|
||
7 N :g500 -1.5599
|
||
8 N :g500 -1.5876
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7087 -0.0026 0.0226 0.0671 0.0712 -0.0000 -0.1659
|
||
2 N :s 0.0046 0.7019 -0.2640 0.3179 0.0503 -0.0000 -0.9355
|
||
3 N :s 0.0014 0.0136 -0.1080 -0.4798 -1.0638 -0.0000 1.1294
|
||
4 N :s -0.0046 0.0106 -0.0781 -0.5145 -1.5020 0.0000 -0.0753
|
||
5 N :s -0.0028 -0.0161 -1.2149 2.2490 12.6433 -0.0000 -1.1719
|
||
6 N :pz -0.0090 0.2034 0.4727 -0.6321 0.2514 -0.0000 -0.6639
|
||
7 N :pz 0.0060 -0.0032 0.1410 0.1616 -0.3162 0.0000 -0.3628
|
||
8 N :pz 0.0014 -0.0152 -0.5695 -0.6749 1.2442 -0.0000 1.0876
|
||
9 N :pz 0.0021 -0.0175 1.5529 0.7870 -4.6838 0.0000 -1.2042
|
||
10 N :dxx -0.0006 0.0023 -0.0067 -0.0165 -0.0344 0.0807 0.0365
|
||
11 N :dyy -0.0006 0.0023 -0.0067 -0.0165 -0.0344 -0.0807 0.0365
|
||
12 N :dzz -0.0009 0.0018 -0.0128 -0.0306 -0.0120 0.0000 0.0782
|
||
13 N :dxx 0.0016 -0.0017 -0.0234 -0.0464 -0.0416 -0.3596 0.1355
|
||
14 N :dyy 0.0016 -0.0017 -0.0234 -0.0464 -0.0416 0.3596 0.1355
|
||
15 N :dzz 0.0031 -0.0065 0.0406 0.0066 -0.1719 -0.0000 -0.0793
|
||
16 N :dxx 0.0005 0.0045 -0.0490 -0.3722 -1.1107 0.4595 0.6800
|
||
17 N :dyy 0.0005 0.0045 -0.0490 -0.3722 -1.1107 -0.4595 0.6800
|
||
18 N :dzz 0.0011 0.0012 -0.2363 -0.6989 -0.5792 0.0000 1.7703
|
||
19 N :fxxz -0.0002 0.0001 0.0062 0.0078 -0.0098 -0.0001 -0.0182
|
||
20 N :fyyz -0.0002 0.0001 0.0062 0.0078 -0.0098 0.0001 -0.0182
|
||
22 N :fxxz 0.0002 0.0006 0.0700 0.0813 -0.1296 0.0048 -0.1927
|
||
23 N :fyyz 0.0002 0.0006 0.0700 0.0813 -0.1296 -0.0048 -0.1927
|
||
24 N :fzzz 0.0000 0.0008 0.0969 0.1209 -0.2090 0.0000 -0.3074
|
||
25 N :g500 -0.0002 0.0005 -0.0007 -0.0042 -0.0128 0.0329 0.0086
|
||
26 N :g500 -0.0003 0.0009 -0.0013 -0.0084 -0.0256 0.0000 0.0172
|
||
27 N :g500 -0.0004 0.0010 -0.0046 -0.0129 -0.0180 0.0334 0.0317
|
||
28 N :g500 -0.0002 0.0005 -0.0007 -0.0042 -0.0128 -0.0329 0.0086
|
||
29 N :g500 -0.0004 0.0010 -0.0046 -0.0129 -0.0180 -0.0334 0.0317
|
||
30 N :g500 -0.0003 0.0006 -0.0062 -0.0113 0.0021 0.0000 0.0317
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1695 0.0385 0.0290 0.0000 -0.3968
|
||
2 N :s 1.0510 0.2158 0.0789 0.0000 -0.9222
|
||
3 N :s -2.3117 -1.1647 1.4402 0.0000 6.0845
|
||
4 N :s 0.8763 -0.4851 -2.6606 -0.0000 -8.4850
|
||
5 N :s 12.9285 1.1468 -6.0354 0.0000 -8.5211
|
||
6 N :pz -0.3154 -0.2237 -0.4947 0.0000 0.1788
|
||
7 N :pz -0.2754 -4.5173 0.2830 -0.0000 -0.2908
|
||
8 N :pz 0.6536 18.8808 -0.4076 0.0000 1.7530
|
||
9 N :pz -3.9317 -0.0808 2.7732 -0.0000 1.5937
|
||
10 N :dxx -0.0740 -0.0053 0.0219 -0.1492 0.1697
|
||
11 N :dyy -0.0740 -0.0053 0.0219 0.1492 0.1697
|
||
12 N :dzz -0.0139 -0.0451 -0.0626 -0.0000 0.1560
|
||
13 N :dxx -0.1035 -0.1390 -0.1138 1.1120 0.3908
|
||
14 N :dyy -0.1035 -0.1390 -0.1138 -1.1120 0.3908
|
||
15 N :dzz -0.3711 0.0334 0.7494 0.0000 0.6295
|
||
16 N :dxx -1.9704 -0.6381 0.8438 -0.3095 2.1389
|
||
17 N :dyy -1.9704 -0.6381 0.8438 0.3095 2.1389
|
||
18 N :dzz -0.4561 -2.2779 -1.0978 -0.0000 1.3946
|
||
19 N :fxxz -0.0106 -0.0986 0.0361 0.0102 -0.0143
|
||
20 N :fyyz -0.0106 -0.0986 0.0361 -0.0102 -0.0143
|
||
21 N :fzzz 0.0012 -0.0827 0.0074 -0.0000 -0.0186
|
||
22 N :fxxz -0.1103 -1.6974 0.3216 -0.1204 -0.2211
|
||
23 N :fyyz -0.1103 -1.6974 0.3216 0.1204 -0.2211
|
||
24 N :fzzz -0.2579 -2.0203 0.7229 -0.0000 -0.1093
|
||
25 N :g500 -0.0275 -0.0057 0.0198 -0.0700 0.0592
|
||
26 N :g500 -0.0550 -0.0113 0.0396 -0.0000 0.1184
|
||
27 N :g500 -0.0367 -0.0166 0.0052 -0.0759 0.1162
|
||
28 N :g500 -0.0275 -0.0057 0.0198 0.0700 0.0592
|
||
29 N :g500 -0.0367 -0.0166 0.0052 0.0759 0.1162
|
||
30 N :g500 0.0046 -0.0095 -0.0510 -0.0000 0.0422
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6755 -0.4126 0.4383 -0.5984 -0.0000 -0.4341 0.6002
|
||
2 N :px 0.0578 0.9164 1.0136 -2.6306 0.0000 1.4426 -2.2767
|
||
3 N :px -0.2834 -3.9646 -4.2146 10.7003 -0.0000 -6.3787 9.6713
|
||
4 N :px 0.2796 1.9541 1.2528 -0.8468 0.0000 1.1005 -0.6133
|
||
5 N :dxz 0.0001 -0.0116 -0.1269 -0.0737 0.0000 -0.1510 -0.1139
|
||
6 N :dxz 0.0115 0.0713 0.5629 0.3468 -0.0000 1.4020 1.1045
|
||
7 N :dxz 0.0107 -0.0613 -1.3039 -0.9371 0.0000 -0.9464 -1.0823
|
||
8 N :fxxx 0.0021 0.0233 0.0267 -0.0583 0.0154 0.0566 -0.0668
|
||
9 N :fxyy 0.0021 0.0233 0.0267 -0.0583 -0.0461 0.0566 -0.0668
|
||
10 N :fxzz 0.0013 0.0226 0.0166 -0.0628 0.0000 0.0356 -0.0914
|
||
11 N :fxxx 0.0312 0.4188 0.4657 -1.1711 -0.1564 0.8855 -1.3404
|
||
12 N :fxyy 0.0312 0.4188 0.4657 -1.1711 0.4693 0.8855 -1.3404
|
||
13 N :fxzz 0.0292 0.4288 0.5182 -1.1674 0.0000 1.0693 -1.0524
|
||
14 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 -0.0016 -0.0619 -0.0446
|
||
15 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 0.0048 -0.0619 -0.0446
|
||
16 N :g500 -0.0004 -0.0070 -0.0525 -0.0274 0.0000 -0.0832 -0.0592
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.1509 -0.0000 1.1496
|
||
2 N :px 0.7034 -0.0000 -0.1695
|
||
3 N :px -2.8201 0.0000 -1.3843
|
||
4 N :px -0.1882 0.0000 -0.4436
|
||
5 N :dxz 0.0352 -0.0000 0.7306
|
||
6 N :dxz 0.1052 0.0000 -2.2196
|
||
7 N :dxz 1.2006 -0.0000 0.5990
|
||
9 N :fxyy -0.0049 -0.0294 -0.0041
|
||
10 N :fxzz 0.0696 0.0000 -0.1742
|
||
11 N :fxxx 0.4145 0.0025 0.1259
|
||
12 N :fxyy 0.4145 -0.0074 0.1259
|
||
13 N :fxzz -0.6038 -0.0000 -0.0399
|
||
14 N :g500 0.0180 -0.1460 0.0663
|
||
15 N :g500 0.0180 0.4381 0.0663
|
||
16 N :g500 -0.0013 -0.0000 0.4183
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6755 -0.4126 0.4383 -0.5984 -0.0000 -0.4341 0.6002
|
||
2 N :py 0.0578 0.9164 1.0136 -2.6306 0.0000 1.4426 -2.2767
|
||
3 N :py -0.2834 -3.9646 -4.2146 10.7003 -0.0000 -6.3787 9.6713
|
||
4 N :py 0.2796 1.9541 1.2528 -0.8468 0.0000 1.1005 -0.6133
|
||
5 N :dyz 0.0001 -0.0116 -0.1269 -0.0737 0.0000 -0.1510 -0.1139
|
||
6 N :dyz 0.0115 0.0713 0.5629 0.3468 -0.0000 1.4020 1.1045
|
||
7 N :dyz 0.0107 -0.0613 -1.3039 -0.9371 0.0000 -0.9464 -1.0823
|
||
8 N :fxxy 0.0021 0.0233 0.0267 -0.0583 -0.0461 0.0566 -0.0668
|
||
9 N :fyyy 0.0021 0.0233 0.0267 -0.0583 0.0154 0.0566 -0.0668
|
||
10 N :fyzz 0.0013 0.0226 0.0166 -0.0628 0.0000 0.0356 -0.0914
|
||
11 N :fxxy 0.0312 0.4188 0.4657 -1.1711 0.4693 0.8855 -1.3404
|
||
12 N :fyyy 0.0312 0.4188 0.4657 -1.1711 -0.1564 0.8855 -1.3404
|
||
13 N :fyzz 0.0292 0.4288 0.5182 -1.1674 0.0000 1.0693 -1.0524
|
||
14 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 0.0048 -0.0619 -0.0446
|
||
15 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 -0.0016 -0.0619 -0.0446
|
||
16 N :g500 -0.0004 -0.0070 -0.0525 -0.0274 -0.0000 -0.0832 -0.0592
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.1509 -0.0000 1.1496
|
||
2 N :py 0.7034 -0.0000 -0.1695
|
||
3 N :py -2.8201 0.0000 -1.3843
|
||
4 N :py -0.1882 -0.0000 -0.4436
|
||
5 N :dyz 0.0352 -0.0000 0.7306
|
||
6 N :dyz 0.1052 0.0000 -2.2196
|
||
7 N :dyz 1.2006 -0.0000 0.5990
|
||
8 N :fxxy -0.0049 -0.0294 -0.0041
|
||
10 N :fyzz 0.0696 0.0000 -0.1742
|
||
11 N :fxxy 0.4145 -0.0074 0.1259
|
||
12 N :fyyy 0.4145 0.0025 0.1259
|
||
13 N :fyzz -0.6038 -0.0000 -0.0399
|
||
14 N :g500 0.0180 0.4381 0.0663
|
||
15 N :g500 0.0180 -0.1460 0.0663
|
||
16 N :g500 -0.0013 -0.0000 0.4183
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1614 0.2983 -0.1024 0.0000 0.3539 0.1839 1.8646
|
||
2 N :dxy -0.7192 -2.2241 0.7616 -0.0000 -1.4472 -0.5799 -5.6100
|
||
3 N :dxy 0.9189 0.6191 -0.4778 0.0000 0.1892 -0.0775 0.6534
|
||
4 N :fxyz -0.0003 -0.0203 -0.0746 -0.0000 -0.2076 -0.8300 0.1030
|
||
5 N :fxyz 0.0097 0.2409 0.8681 0.0000 -0.0588 0.5595 -0.0597
|
||
6 N :g500 0.0658 0.1400 -0.0480 0.2044 0.0713 0.0865 0.5309
|
||
7 N :g500 0.0658 0.1400 -0.0480 -0.2044 0.0713 0.0865 0.5309
|
||
8 N :g500 0.0669 0.1518 -0.0316 0.0000 0.6148 -0.1141 0.4783
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.0797
|
||
2 N :dxy 16.8987
|
||
3 N :dxy -1.1415
|
||
4 N :fxyz -0.0231
|
||
6 N :g500 -1.8420
|
||
7 N :g500 -1.8420
|
||
8 N :g500 -1.7885
|
||
|
||
Total CPU time used in SIRIUS : 0.62 seconds
|
||
Total wall time used in SIRIUS : 0.31 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:25:22 2020
|
||
Host name : nazare054.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7932
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7925
|
||
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 : -109.2601292080264272
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2576810099990468
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2887118146774128
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2986310876713105
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2987934656384255
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2988506253530119
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2988643581606283
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2988726146414109
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2988746155986490
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2988736875531970
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2988738299970208
|
||
Iter. 11: Coupled cluster CC2 energy : -109.2988736979638844
|
||
Iter. 12: Coupled cluster CC2 energy : -109.2988736948485666
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.298873694849
|
||
Final 2-norm of the CC vector function: 1.42620283D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6816630468
|
||
|
||
Total MP2 energy: -109.2601292080
|
||
|
||
Total CC2 energy: -109.2988736948
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.5409284688 14.7194123955
|
||
2 0.6379113664 17.3584512832
|
||
3 0.6390406928 17.3891818164
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.757945226018037
|
||
@@ 1 2 -108.660962328443404
|
||
@@ 1 3 -108.659833002092725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3748 %
|
||
|
||
Double Excitation Contribution : 7.6252 %
|
||
|
||
||T1||/||T2|| : 3.4806
|
||
|
||
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 | | 0.941362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.057365 |
|
||
| 1 5 5 1 | 1 2 1 2 | 89 30 | 18401 | -0.057576 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.117169 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.117169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.192224
|
||
|
||
Printed all double excitations greater than 0.055228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1992 %
|
||
|
||
Double Excitation Contribution : 13.8008 %
|
||
|
||
||T1||/||T2|| : 2.4992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.866285 |
|
||
| 5 5 | 2 1 | 86 | | -0.199625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 14919 | -0.093192 |
|
||
| 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | 0.102630 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.168159 |
|
||
| 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | 0.102630 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.168159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9363
|
||
|
||
Printed all single excitations greater than 0.185687
|
||
|
||
Printed all double excitations greater than 0.074299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0916 %
|
||
|
||
Double Excitation Contribution : 8.9084 %
|
||
|
||
||T1||/||T2|| : 3.1977
|
||
|
||
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 | | -0.667449 |
|
||
| 3 3 | 1 1 | 70 | | 0.667449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.136939 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.095659 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.136939 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.095659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.190884
|
||
|
||
Printed all double excitations greater than 0.059694
|
||
|
||
--------------------------
|
||
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 0.5196928619 14.1415621369
|
||
2 0.5944557101 16.1759627223
|
||
3 0.6325459078 17.2124497278
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.779180832927167
|
||
@@ 1 2 -108.704417984785678
|
||
@@ 1 3 -108.666327787039648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2069 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0350 % / 1.7581 %
|
||
|
||
||T1||/||T2|| : 5.8994
|
||
|
||
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 | | 0.956096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.033459 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.044169 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.044169 |
|
||
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.034828 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.057466 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.057466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.197187
|
||
|
||
|
||
Printed all double excitations greater than 0.033425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3006 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4795 % / 2.2199 %
|
||
|
||
||T1||/||T2|| : 5.1021
|
||
|
||
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 | | -0.273731 |
|
||
| 3 3 | 1 1 | 70 | | -0.273731 |
|
||
| 5 5 | 1 1 | 85 | | 0.815861 |
|
||
| 5 5 | 2 1 | 86 | | -0.304384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.047331 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.057137 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.062880 |
|
||
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.047331 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.057137 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.062880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.196266
|
||
|
||
|
||
Printed all double excitations greater than 0.038468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0579 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5646 % / 1.3775 %
|
||
|
||
||T1||/||T2|| : 5.7436
|
||
|
||
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 | | 0.622282 |
|
||
| 3 3 | 1 1 | 70 | | 0.622282 |
|
||
| 5 5 | 1 1 | 85 | | 0.296336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.035717 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 16081 | -0.039811 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.035717 |
|
||
| 7 5 3 1 | 1 2 1 2 | 73 30 | (-) 17113 | -0.039811 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.098350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9368
|
||
|
||
|
||
Printed all single excitations greater than 0.197036
|
||
|
||
|
||
Printed all double excitations greater than 0.034305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4539686421 12.3531151406
|
||
2 0.5711648613 15.5421864872
|
||
3 0.6269590902 17.0604246883
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.844905052706878
|
||
@@ 2 2 -108.727708833580778
|
||
@@ 2 3 -108.671914604614585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0436 %
|
||
|
||
Double Excitation Contribution : 18.9564 %
|
||
|
||
||T1||/||T2|| : 2.0677
|
||
|
||
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 | | 0.868913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.199617 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.142769 |
|
||
| 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | -0.094380 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.106463 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.243080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9458
|
||
|
||
Printed all single excitations greater than 0.180048
|
||
|
||
Printed all double excitations greater than 0.087078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5944 %
|
||
|
||
Double Excitation Contribution : 4.4056 %
|
||
|
||
||T1||/||T2|| : 4.6582
|
||
|
||
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 | | 0.970896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.070060 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050433 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.046076 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.063623 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.060032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195545
|
||
|
||
Printed all double excitations greater than 0.041979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5987 %
|
||
|
||
Double Excitation Contribution : 7.4013 %
|
||
|
||
||T1||/||T2|| : 3.5371
|
||
|
||
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 | | 0.917781 |
|
||
| 6 5 | 1 1 | 66 | | 0.246825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.082277 |
|
||
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.072307 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.097925 |
|
||
| 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | -0.057519 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.100434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.192456
|
||
|
||
Printed all double excitations greater than 0.054411
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3899606989 10.6113704054
|
||
2 0.5536304307 15.0650503603
|
||
3 0.6181351772 16.8203137994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.908912995915912
|
||
@@ 2 2 -108.745243264141280
|
||
@@ 2 3 -108.680738517688013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8825 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0420 % / 3.0755 %
|
||
|
||
||T1||/||T2|| : 4.8256
|
||
|
||
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 | | 0.962898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.069475 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.089536 |
|
||
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | 0.043381 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.054561 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.071046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.195839
|
||
|
||
|
||
Printed all double excitations greater than 0.040583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4329 % / 0.9307 %
|
||
|
||
||T1||/||T2|| : 8.5052
|
||
|
||
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 | | 0.967688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | -0.024503 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | 0.026537 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | -0.026504 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | 0.028124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.198632
|
||
|
||
|
||
Printed all double excitations greater than 0.023354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9761 % / 2.2071 %
|
||
|
||
||T1||/||T2|| : 5.5149
|
||
|
||
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 | | 0.945415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.038034 |
|
||
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.040019 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.037477 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.038393 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.042248 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.054004 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.051549 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.049905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.196791
|
||
|
||
|
||
Printed all double excitations greater than 0.035683
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4539686421 12.3531151406
|
||
2 0.5711648613 15.5421864872
|
||
3 0.6269590902 17.0604246883
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.844905052706878
|
||
@@ 3 2 -108.727708833580778
|
||
@@ 3 3 -108.671914604614557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0436 %
|
||
|
||
Double Excitation Contribution : 18.9564 %
|
||
|
||
||T1||/||T2|| : 2.0677
|
||
|
||
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 | | 0.868913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.243080 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.106463 |
|
||
| 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | -0.094380 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.142769 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.199617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9458
|
||
|
||
Printed all single excitations greater than 0.180048
|
||
|
||
Printed all double excitations greater than 0.087078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5944 %
|
||
|
||
Double Excitation Contribution : 4.4056 %
|
||
|
||
||T1||/||T2|| : 4.6582
|
||
|
||
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 | | 0.970896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050433 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.070060 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.046076 |
|
||
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.060032 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.063623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195545
|
||
|
||
Printed all double excitations greater than 0.041979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5987 %
|
||
|
||
Double Excitation Contribution : 7.4013 %
|
||
|
||
||T1||/||T2|| : 3.5371
|
||
|
||
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 | | 0.917781 |
|
||
| 7 5 | 1 1 | 66 | | 0.246825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.072307 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.082277 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.100434 |
|
||
| 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | -0.057519 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.097925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.192456
|
||
|
||
Printed all double excitations greater than 0.054411
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3899606989 10.6113704054
|
||
2 0.5536304307 15.0650503603
|
||
3 0.6181351772 16.8203137994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.908912995915898
|
||
@@ 3 2 -108.745243264141266
|
||
@@ 3 3 -108.680738517687985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8825 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0420 % / 3.0755 %
|
||
|
||
||T1||/||T2|| : 4.8256
|
||
|
||
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 | | 0.962898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.071046 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.054561 |
|
||
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | 0.043381 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.089536 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.069475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.195839
|
||
|
||
|
||
Printed all double excitations greater than 0.040583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4329 % / 0.9307 %
|
||
|
||
||T1||/||T2|| : 8.5052
|
||
|
||
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 | | 0.967688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | -0.024503 |
|
||
| 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | 0.028124 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | 0.026537 |
|
||
| 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | 0.026504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.198632
|
||
|
||
|
||
Printed all double excitations greater than 0.023354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9761 % / 2.2071 %
|
||
|
||
||T1||/||T2|| : 5.5149
|
||
|
||
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 | | 0.945415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.038034 |
|
||
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.040019 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.054004 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.042248 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.038393 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.049905 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.051549 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.037477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.196791
|
||
|
||
|
||
Printed all double excitations greater than 0.035683
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6390402734 17.3891704056
|
||
2 0.6460147896 17.5789566446
|
||
3 0.9162799151 24.9332448140
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.659833421430747
|
||
@@ 4 2 -108.652858905269014
|
||
@@ 4 3 -108.382593779734592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4807 %
|
||
|
||
Double Excitation Contribution : 12.5193 %
|
||
|
||
||T1||/||T2|| : 2.6434
|
||
|
||
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 | | 0.654092 |
|
||
| 3 2 | 1 1 | 17 | | 0.654080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.144820 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.123579 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.123581 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.144822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.187062
|
||
|
||
Printed all double excitations greater than 0.070765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6201 %
|
||
|
||
Double Excitation Contribution : 11.3799 %
|
||
|
||
||T1||/||T2|| : 2.7906
|
||
|
||
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 | | 0.658560 |
|
||
| 3 2 | 1 1 | 17 | | -0.658550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.126817 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.126817 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.126820 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.126820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.188276
|
||
|
||
Printed all double excitations greater than 0.067468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8097 %
|
||
|
||
Double Excitation Contribution : 79.1903 %
|
||
|
||
||T1||/||T2|| : 0.5126
|
||
|
||
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 | | 0.151806 |
|
||
| 2 3 | 2 1 | 33 | | -0.277815 |
|
||
| 3 2 | 1 1 | 17 | | 0.151833 |
|
||
| 3 2 | 2 1 | 18 | | -0.277873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.463962 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.419685 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.419569 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.463871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.091235
|
||
|
||
Printed all double excitations greater than 0.177978
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6378078405 17.3556342011
|
||
2 0.6456174186 17.5681436311
|
||
3 0.9175396832 24.9675248471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.661065854306131
|
||
@@ 4 2 -108.653256276214677
|
||
@@ 4 3 -108.381334011659604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4113 % / 2.6110 %
|
||
|
||
||T1||/||T2|| : 5.6646
|
||
|
||
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 | | 0.688616 |
|
||
| 3 2 | 1 1 | 17 | | 0.688588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.064542 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.053448 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.053451 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.064545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.196955
|
||
|
||
|
||
Printed all double excitations greater than 0.034769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4268 % / 3.1610 %
|
||
|
||
||T1||/||T2|| : 5.1838
|
||
|
||
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 | | -0.686890 |
|
||
| 3 2 | 1 1 | 17 | | 0.686896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.077441 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.054717 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.054717 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.077441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.196379
|
||
|
||
|
||
Printed all double excitations greater than 0.037883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.1436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2489 % / 48.6075 %
|
||
|
||
||T1||/||T2|| : 1.0231
|
||
|
||
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 | | 0.209594 |
|
||
| 2 3 | 2 1 | 33 | | -0.442491 |
|
||
| 3 2 | 1 1 | 17 | | 0.209650 |
|
||
| 3 2 | 2 1 | 18 | | -0.442602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.370319 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.321417 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.321340 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.370219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.143030
|
||
|
||
|
||
Printed all double excitations greater than 0.139795
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
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 0.2692442039 7.3265074794
|
||
2 0.3639715086 9.9041685633
|
||
3 0.5159300220 14.0391700540
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.029629490920868
|
||
@@ 5 2 -108.934902186201327
|
||
@@ 5 3 -108.782943672850280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9145 %
|
||
|
||
Double Excitation Contribution : 3.0855 %
|
||
|
||
||T1||/||T2|| : 5.6045
|
||
|
||
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 | | 0.690503 |
|
||
| 7 3 | 1 1 | 73 | | -0.690503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.043891 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.043891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196890
|
||
|
||
Printed all double excitations greater than 0.035131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0520 %
|
||
|
||
Double Excitation Contribution : 3.9480 %
|
||
|
||
||T1||/||T2|| : 4.9324
|
||
|
||
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 | | -0.527752 |
|
||
| 5 1 | 2 2 | 30 | | 0.308736 |
|
||
| 6 2 | 1 1 | 57 | | 0.533770 |
|
||
| 7 3 | 1 1 | 73 | | 0.533770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.056225 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.056225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.196012
|
||
|
||
Printed all double excitations greater than 0.039739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3455 %
|
||
|
||
Double Excitation Contribution : 6.6545 %
|
||
|
||
||T1||/||T2|| : 3.7453
|
||
|
||
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 | | 0.848552 |
|
||
| 6 2 | 1 1 | 57 | | 0.259482 |
|
||
| 7 3 | 1 1 | 73 | | 0.259482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.080927 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.104972 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.104972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.193231
|
||
|
||
Printed all double excitations greater than 0.051593
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
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 0.1549973797 4.2176932501
|
||
2 0.2000692572 5.4441614268
|
||
3 0.3926687134 10.6850592282
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.143876315165528
|
||
@@ 5 2 -109.098804437629724
|
||
@@ 5 3 -108.906204981423997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2384 % / 0.4485 %
|
||
|
||
||T1||/||T2|| : 12.0240
|
||
|
||
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 | | 0.690843 |
|
||
| 7 3 | 1 1 | 73 | | 0.690843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004072 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003364 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004072 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003364 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005110 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005505 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003720 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.007200 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006017 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.005769 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005110 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005505 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003720 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007200 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006017 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005769 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.014898 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.007144 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008592 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.012701 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.007038 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007798 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003615 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.011813 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.012701 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.011408 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007038 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008565 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007798 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003937 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007811 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005788 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003364 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003705 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003760 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.014898 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.007144 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008592 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003615 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003544 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003544 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005539 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003377 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008942 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004058 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003585 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005808 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008942 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005808 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003335 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008206 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004667 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006513 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003762 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.006350 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006517 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.005383 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009044 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006190 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003708 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009044 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006190 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006895 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003883 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003988 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005539 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003377 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008942 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005808 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008942 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004058 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003585 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005808 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003335 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009044 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006190 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004667 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006513 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003762 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006350 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006517 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005383 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006895 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003708 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003883 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003988 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009044 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006190 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008206 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.011813 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.011408 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.008565 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003937 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007811 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005788 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003364 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003705 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.003315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1804 % / 0.5490 %
|
||
|
||
||T1||/||T2|| : 11.6664
|
||
|
||
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 | | -0.694919 |
|
||
| 7 3 | 1 1 | 73 | | 0.694919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003772 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003772 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005188 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005844 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003798 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007487 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.006231 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005956 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005188 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005844 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003798 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007487 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006231 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005956 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.015396 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.007485 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.008724 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.013285 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.013361 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.009439 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | -0.004629 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009311 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006762 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003924 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003508 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003460 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004332 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004591 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.012216 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.013285 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008217 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.013361 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.007867 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.009439 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | 0.004629 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009311 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006762 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003924 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003508 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004332 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004591 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.015396 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.007485 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008724 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003460 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005352 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008807 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004267 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003711 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005777 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003432 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.009143 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.004675 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006865 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.003763 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.006254 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006834 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005292 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003546 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008736 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006083 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005352 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008807 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004267 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003711 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005777 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003432 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004675 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006865 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003763 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006254 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006834 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005292 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003546 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008736 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006083 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009143 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004904 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004227 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.004099 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004833 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004331 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004904 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004227 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.012216 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008217 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007867 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.004099 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004833 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199269
|
||
|
||
|
||
Printed all double excitations greater than 0.003416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5168 % / 1.0396 %
|
||
|
||
||T1||/||T2|| : 7.9530
|
||
|
||
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 | | 0.882566 |
|
||
| 5 1 | 2 2 | 30 | | -0.420695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043124 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043124 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.034910 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.034910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198437
|
||
|
||
|
||
Printed all double excitations greater than 0.024951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2349802099 6.3941367739
|
||
2 0.4676841493 12.7263330753
|
||
3 0.6528588386 17.7651926932
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.063893484927632
|
||
@@ 6 2 -108.831189545557962
|
||
@@ 6 3 -108.646014856204104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7735 %
|
||
|
||
Double Excitation Contribution : 6.2265 %
|
||
|
||
||T1||/||T2|| : 3.8808
|
||
|
||
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 | | 0.956418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063491 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.066431 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.126900 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.105540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193673
|
||
|
||
Printed all double excitations greater than 0.049906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1498 %
|
||
|
||
Double Excitation Contribution : 2.8502 %
|
||
|
||
||T1||/||T2|| : 5.8383
|
||
|
||
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 | | 0.902646 |
|
||
| 5 2 | 2 1 | 34 | | -0.362401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.036055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.197129
|
||
|
||
Printed all double excitations greater than 0.033765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6023 %
|
||
|
||
Double Excitation Contribution : 6.3977 %
|
||
|
||
||T1||/||T2|| : 3.8250
|
||
|
||
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 | | 0.332816 |
|
||
| 5 2 | 2 1 | 34 | | 0.901377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.108148 |
|
||
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | -0.058244 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.096792 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | -0.059961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.193497
|
||
|
||
Printed all double excitations greater than 0.050587
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2004497899 5.4545162478
|
||
2 0.4240366821 11.5386250747
|
||
3 0.6450484329 17.5526607410
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.098423904947609
|
||
@@ 6 2 -108.874837012787353
|
||
@@ 6 3 -108.653825261974404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5351 % / 1.1792 %
|
||
|
||
||T1||/||T2|| : 7.5719
|
||
|
||
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 | | 0.977043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.027937 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040615 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051727 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.040577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198278
|
||
|
||
|
||
Printed all double excitations greater than 0.026186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1873 % / 0.5901 %
|
||
|
||
||T1||/||T2|| : 11.2975
|
||
|
||
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 | | 0.885789 |
|
||
| 5 2 | 2 1 | 34 | | -0.408093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006751 |
|
||
| 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004111 |
|
||
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007421 |
|
||
| 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | 0.003932 |
|
||
| 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005290 |
|
||
| 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.003816 |
|
||
| 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.005871 |
|
||
| 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | -0.003864 |
|
||
| 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | -0.007301 |
|
||
| 5 2 1 1 | 6 6 1 2 | 6 21 | (-) 2306 | -0.004653 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.004191 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.010270 |
|
||
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007421 |
|
||
| 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.003816 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004773 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.013593 |
|
||
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003975 |
|
||
| 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | -0.003838 |
|
||
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | 0.009565 |
|
||
| 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | 0.007233 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.006896 |
|
||
| 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | -0.003857 |
|
||
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | 0.004300 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.016130 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.004163 |
|
||
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | -0.003925 |
|
||
| 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | 0.004303 |
|
||
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | -0.007273 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.005839 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.007656 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.012841 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.013009 |
|
||
| 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | -0.009275 |
|
||
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | -0.011527 |
|
||
| 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.004658 |
|
||
| 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.004236 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.009510 |
|
||
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | 0.006034 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.003654 |
|
||
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.006332 |
|
||
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.012873 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.008450 |
|
||
| 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | 0.004300 |
|
||
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.004788 |
|
||
| 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | 0.004468 |
|
||
| 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | -0.009627 |
|
||
| 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.004538 |
|
||
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.003870 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.004305 |
|
||
| 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.003801 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.010682 |
|
||
| 6 1 1 1 | 3 2 1 1 | 3 2 | (-) 9401 | -0.004214 |
|
||
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.003869 |
|
||
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.003820 |
|
||
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004582 |
|
||
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.005163 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.005102 |
|
||
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004205 |
|
||
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | -0.006067 |
|
||
| 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | 0.003913 |
|
||
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | -0.009318 |
|
||
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005429 |
|
||
| 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.003990 |
|
||
| 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.003786 |
|
||
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004660 |
|
||
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.003870 |
|
||
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | 0.003948 |
|
||
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | -0.004149 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010266 |
|
||
| 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | -0.005159 |
|
||
| 5 1 2 1 | 15 17 1 2 | 47 44 | (-) 12931 | 0.003576 |
|
||
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.006809 |
|
||
| 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | 0.005648 |
|
||
| 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | 0.004351 |
|
||
| 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | -0.004410 |
|
||
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.005368 |
|
||
| 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | 0.006955 |
|
||
| 5 1 2 1 | 18 19 1 2 | 50 46 | (+) 13100 | -0.003548 |
|
||
| 5 1 2 1 | 19 19 1 2 | 51 46 | (-) 13101 | -0.003590 |
|
||
| 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | 0.004190 |
|
||
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.005453 |
|
||
| 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003766 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | -0.007164 |
|
||
| 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | -0.004403 |
|
||
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.005270 |
|
||
| 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | -0.005097 |
|
||
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | 0.007869 |
|
||
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | -0.007859 |
|
||
| 2 1 5 1 | 8 18 1 2 | 76 45 | (-) 13043 | 0.003550 |
|
||
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | -0.005359 |
|
||
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | -0.005029 |
|
||
| 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | -0.007395 |
|
||
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007244 |
|
||
| 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | 0.004103 |
|
||
| 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | 0.004277 |
|
||
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.004977 |
|
||
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004660 |
|
||
| 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | -0.003754 |
|
||
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004582 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.004185 |
|
||
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.004688 |
|
||
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | -0.007589 |
|
||
| 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | 0.004280 |
|
||
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | -0.007126 |
|
||
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | 0.005152 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010417 |
|
||
| 7 3 2 1 | 3 10 1 2 | 19 25 | (-) 24456 | 0.003726 |
|
||
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | -0.004282 |
|
||
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.003999 |
|
||
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.006883 |
|
||
| 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004828 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.005149 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003797 |
|
||
| 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.003801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199221
|
||
|
||
|
||
Printed all double excitations greater than 0.003527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6615 % / 1.5174 %
|
||
|
||
||T1||/||T2|| : 6.7003
|
||
|
||
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 | | 0.401752 |
|
||
| 5 2 | 2 1 | 34 | | 0.872291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.042600 |
|
||
| 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | -0.029560 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.042816 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.048447 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | -0.030358 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | -0.029807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.197809
|
||
|
||
|
||
Printed all double excitations greater than 0.029522
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2349802099 6.3941367739
|
||
2 0.4676841493 12.7263330753
|
||
3 0.6528588386 17.7651926932
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.063893484927632
|
||
@@ 7 2 -108.831189545557962
|
||
@@ 7 3 -108.646014856204104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7735 %
|
||
|
||
Double Excitation Contribution : 6.2265 %
|
||
|
||
||T1||/||T2|| : 3.8808
|
||
|
||
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 | | 0.956418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063491 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.066431 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.105540 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.126900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193673
|
||
|
||
Printed all double excitations greater than 0.049906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1498 %
|
||
|
||
Double Excitation Contribution : 2.8502 %
|
||
|
||
||T1||/||T2|| : 5.8383
|
||
|
||
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 | | 0.902646 |
|
||
| 5 3 | 2 1 | 42 | | -0.362401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.036055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.197129
|
||
|
||
Printed all double excitations greater than 0.033765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6023 %
|
||
|
||
Double Excitation Contribution : 6.3977 %
|
||
|
||
||T1||/||T2|| : 3.8250
|
||
|
||
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 | | 0.332816 |
|
||
| 5 3 | 2 1 | 42 | | 0.901377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.108148 |
|
||
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | -0.058244 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.096792 |
|
||
| 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | -0.059961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.193497
|
||
|
||
Printed all double excitations greater than 0.050587
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2004497899 5.4545162478
|
||
2 0.4240366821 11.5386250747
|
||
3 0.6450484329 17.5526607410
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.098423904947595
|
||
@@ 7 2 -108.874837012787353
|
||
@@ 7 3 -108.653825261974404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5351 % / 1.1792 %
|
||
|
||
||T1||/||T2|| : 7.5719
|
||
|
||
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 | | 0.977043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.027937 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.040577 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051727 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198278
|
||
|
||
|
||
Printed all double excitations greater than 0.026186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1873 % / 0.5901 %
|
||
|
||
||T1||/||T2|| : 11.2975
|
||
|
||
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 | | 0.885789 |
|
||
| 5 3 | 2 1 | 42 | | -0.408093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006751 |
|
||
| 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004111 |
|
||
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007421 |
|
||
| 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003816 |
|
||
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007421 |
|
||
| 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | 0.003932 |
|
||
| 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | 0.005290 |
|
||
| 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | -0.003816 |
|
||
| 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.005871 |
|
||
| 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | -0.003864 |
|
||
| 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | -0.007301 |
|
||
| 5 3 1 1 | 14 6 1 2 | 14 21 | (-) 2314 | -0.004653 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.004191 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.010270 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004773 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.013593 |
|
||
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003975 |
|
||
| 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.003838 |
|
||
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | 0.009565 |
|
||
| 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | 0.007233 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.006896 |
|
||
| 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | -0.003857 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.005149 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.009510 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.003654 |
|
||
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.006332 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.012873 |
|
||
| 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | -0.009627 |
|
||
| 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.004538 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.016130 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.004163 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | -0.003925 |
|
||
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.003870 |
|
||
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.004788 |
|
||
| 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | 0.004468 |
|
||
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | 0.004300 |
|
||
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | -0.007273 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.004305 |
|
||
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.007656 |
|
||
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.013009 |
|
||
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | -0.011527 |
|
||
| 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.004236 |
|
||
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | 0.006034 |
|
||
| 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.003801 |
|
||
| 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | 0.004303 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.008450 |
|
||
| 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | -0.003754 |
|
||
| 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.004185 |
|
||
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004582 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.010682 |
|
||
| 7 1 1 1 | 3 2 1 1 | 3 2 | (-) 13883 | -0.004214 |
|
||
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.003869 |
|
||
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004660 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010266 |
|
||
| 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | -0.005159 |
|
||
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | -0.004149 |
|
||
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.003820 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004582 |
|
||
| 7 2 1 2 | 14 1 2 1 | 30 55 | (-) 18309 | 0.003576 |
|
||
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.006809 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.005163 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.005102 |
|
||
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004205 |
|
||
| 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | 0.004351 |
|
||
| 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | -0.004410 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | -0.004280 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.005368 |
|
||
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | -0.006067 |
|
||
| 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | 0.003913 |
|
||
| 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | 0.006955 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005429 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.003990 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.003786 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.004688 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.005453 |
|
||
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004660 |
|
||
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.003870 |
|
||
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | 0.003948 |
|
||
| 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003766 |
|
||
| 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | 0.005648 |
|
||
| 8 2 2 2 | 1 3 1 1 | 33 57 | (+) 18478 | -0.003548 |
|
||
| 8 2 2 2 | 2 3 1 1 | 34 57 | (-) 18479 | -0.003590 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | -0.007164 |
|
||
| 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | -0.004403 |
|
||
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.005270 |
|
||
| 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | -0.005097 |
|
||
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | 0.007869 |
|
||
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | -0.007859 |
|
||
| 5 2 3 2 | 19 2 1 1 | 59 56 | (-) 18421 | 0.003550 |
|
||
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | -0.005359 |
|
||
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | -0.005029 |
|
||
| 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | -0.007395 |
|
||
| 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | 0.004190 |
|
||
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007244 |
|
||
| 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | 0.004103 |
|
||
| 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | 0.004277 |
|
||
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.004977 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | 0.007589 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | -0.009318 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003797 |
|
||
| 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.004658 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010417 |
|
||
| 7 1 2 2 | 11 18 1 1 | 27 48 | (-) 25752 | 0.003726 |
|
||
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | -0.004282 |
|
||
| 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | -0.004300 |
|
||
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.003999 |
|
||
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | -0.007126 |
|
||
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | 0.005152 |
|
||
| 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.003801 |
|
||
| 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004828 |
|
||
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.005839 |
|
||
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.012841 |
|
||
| 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | 0.009275 |
|
||
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.006883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199221
|
||
|
||
|
||
Printed all double excitations greater than 0.003527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6615 % / 1.5174 %
|
||
|
||
||T1||/||T2|| : 6.7003
|
||
|
||
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 | | 0.401752 |
|
||
| 5 3 | 2 1 | 42 | | 0.872291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.042600 |
|
||
| 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | -0.029560 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.048447 |
|
||
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | -0.029807 |
|
||
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.042816 |
|
||
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | 0.030358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.197809
|
||
|
||
|
||
Printed all double excitations greater than 0.029522
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2407795032 6.5519435702
|
||
2 0.2692442940 7.3265099312
|
||
3 0.7530023571 20.4902364502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.058094191693343
|
||
@@ 8 2 -109.029629400818038
|
||
@@ 8 3 -108.545871337741787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4225 %
|
||
|
||
Double Excitation Contribution : 2.5775 %
|
||
|
||
||T1||/||T2|| : 6.1479
|
||
|
||
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 | | 0.690860 |
|
||
| 7 2 | 1 1 | 17 | | -0.690855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.007597 |
|
||
| 5 4 1 1 | 19 1 1 1 | 19 1 | 19 | 0.006540 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.007597 |
|
||
| 5 4 1 1 | 6 1 2 1 | 34 1 | 34 | -0.006540 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.010301 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.012059 |
|
||
| 5 4 1 1 | 8 6 2 2 | 36 14 | 1531 | -0.007516 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.010303 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.012059 |
|
||
| 5 4 1 1 | 23 6 2 2 | 51 14 | 1546 | 0.007516 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.015043 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.012762 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.011871 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.015044 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.012762 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.011870 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008588 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.031083 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.021132 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.018689 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007921 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008276 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010573 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008436 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.027346 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.024675 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.018462 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007639 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.008276 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008817 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011135 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008458 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.031084 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.021133 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.018689 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007921 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008276 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008815 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010572 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008436 |
|
||
| 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | -0.006505 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011136 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008458 |
|
||
| 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | 0.006505 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008592 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.027345 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.024674 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.018462 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007639 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.008276 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.011108 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006879 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018892 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011950 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018892 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011950 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007224 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007105 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007106 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018942 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018942 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012589 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.012588 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.011108 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006879 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018892 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011950 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018893 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011950 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007222 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018943 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007106 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007107 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018943 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.012589 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012589 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008590 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008276 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006923 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011035 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006945 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.008276 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008816 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006845 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007004 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007078 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.009367 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010473 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008590 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.008276 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.009367 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006944 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010471 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006923 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008276 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008816 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006844 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007003 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011034 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.197406
|
||
|
||
Printed all double excitations greater than 0.006422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9146 %
|
||
|
||
Double Excitation Contribution : 3.0854 %
|
||
|
||
||T1||/||T2|| : 5.6045
|
||
|
||
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 | | 0.690502 |
|
||
| 7 2 | 1 1 | 17 | | 0.690503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.043891 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.043891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196890
|
||
|
||
Printed all double excitations greater than 0.035131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6406 %
|
||
|
||
Double Excitation Contribution : 6.3594 %
|
||
|
||
||T1||/||T2|| : 3.8373
|
||
|
||
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 | | 0.675805 |
|
||
| 7 2 | 2 1 | 18 | | 0.675828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.069633 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.080709 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.069624 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.080716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.193536
|
||
|
||
Printed all double excitations greater than 0.050436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2000682137 5.4441330319
|
||
2 0.2381769217 6.4811237264
|
||
3 0.7496399058 20.3987394967
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.098805481122056
|
||
@@ 8 2 -109.060696773146063
|
||
@@ 8 3 -108.549233789018544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1804 % / 0.5490 %
|
||
|
||
||T1||/||T2|| : 11.6663
|
||
|
||
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 | | 0.694926 |
|
||
| 7 2 | 1 1 | 17 | | 0.694913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003771 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003772 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005189 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005844 |
|
||
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003798 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005188 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005844 |
|
||
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003798 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.007487 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.006231 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.005956 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.007487 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.006231 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.005957 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.013083 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.009685 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.008439 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005441 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004279 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.015595 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.011161 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.009725 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.004136 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.004196 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.013084 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009686 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.008439 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005441 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004279 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.004196 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.012215 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.015593 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.008217 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.011161 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007867 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.009725 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.004135 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.005352 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008808 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005777 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004267 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003712 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003432 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009143 |
|
||
| 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.004677 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.006865 |
|
||
| 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.003764 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003545 |
|
||
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.006254 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006834 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.005292 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004833 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008737 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006083 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.005352 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004267 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003712 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008808 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005777 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003431 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008737 |
|
||
| 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.004675 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.006865 |
|
||
| 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.003764 |
|
||
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.006254 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006834 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.005292 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003545 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004833 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006083 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009143 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004904 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004227 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005259 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004099 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004330 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003460 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003724 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004904 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004227 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007867 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004099 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003724 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004330 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.012216 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.008217 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005260 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199269
|
||
|
||
|
||
Printed all double excitations greater than 0.003416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2168 % / 0.7361 %
|
||
|
||
||T1||/||T2|| : 10.1954
|
||
|
||
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 | | -0.696446 |
|
||
| 7 2 | 1 1 | 17 | | 0.696452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.021803 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.021803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4065 % / 1.3849 %
|
||
|
||
||T1||/||T2|| : 7.4043
|
||
|
||
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 | | 0.688756 |
|
||
| 7 2 | 2 1 | 18 | | 0.688792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.030585 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.036061 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.030580 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.036067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198201
|
||
|
||
|
||
Printed all double excitations greater than 0.026768
|
||
|
||
|
||
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 : -109.2988736948485666
|
||
Iter. 1: Coupled cluster CCSD energy : -109.0685609735200359
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1565796533420354
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1620457061618339
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1681924900956489
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1702314814159394
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1707468732978441
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1709077613642194
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1709629767360923
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1709638835059621
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1709638066121926
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1709640806321460
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1709639661796558
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1709640741911755
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1709640437337185
|
||
Iter. 15: Coupled cluster CCSD energy : -109.1709640879399217
|
||
Iter. 16: Coupled cluster CCSD energy : -109.1709641100448493
|
||
Iter. 17: Coupled cluster CCSD energy : -109.1709641223687441
|
||
Iter. 18: Coupled cluster CCSD energy : -109.1709641159447983
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.170964115945
|
||
Final 2-norm of the CC vector function: 1.51716967D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6816630468
|
||
|
||
Total RSTAR energy: -109.2988736948
|
||
|
||
Total CCSD energy: -109.1709641159
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.3186074247 8.6697490457
|
||
2 0.4520130282 12.2999001776
|
||
3 0.4579236458 12.4607362640
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.852356691244850
|
||
@@ 1 2 -108.718951087767223
|
||
@@ 1 3 -108.713040470169716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3439 %
|
||
|
||
Double Excitation Contribution : 98.6561 %
|
||
|
||
||T1||/||T2|| : 0.1167
|
||
|
||
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 | | -0.068631 |
|
||
| 2 2 | 2 1 | 56 | | -0.026792 |
|
||
| 3 3 | 1 1 | 70 | | -0.068631 |
|
||
| 3 3 | 2 1 | 71 | | -0.026792 |
|
||
| 5 5 | 1 1 | 85 | | -0.029825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.387509 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.387509 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.749672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9349
|
||
|
||
Printed all single excitations greater than 0.023186
|
||
|
||
Printed all double excitations greater than 0.198652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.5715 %
|
||
|
||
Double Excitation Contribution : 85.4285 %
|
||
|
||
||T1||/||T2|| : 0.4130
|
||
|
||
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 | | 0.250896 |
|
||
| 3 3 | 1 1 | 70 | | -0.250896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.567341 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.567341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8773
|
||
|
||
Printed all single excitations greater than 0.076345
|
||
|
||
Printed all double excitations greater than 0.184855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3626 %
|
||
|
||
Double Excitation Contribution : 99.6374 %
|
||
|
||
||T1||/||T2|| : 0.0603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.037613 |
|
||
| 2 2 | 2 1 | 56 | | 0.012712 |
|
||
| 3 3 | 1 1 | 70 | | -0.037613 |
|
||
| 3 3 | 2 1 | 71 | | -0.012712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.659008 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.659008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9337
|
||
|
||
Printed all single excitations greater than 0.012043
|
||
|
||
Printed all double excitations greater than 0.199637
|
||
|
||
--------------------------
|
||
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 0.5067514715 13.7894089906
|
||
2 0.5272357781 14.3468153262
|
||
3 0.5655665878 15.3898497162
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.664212644421525
|
||
@@ 1 2 -108.643728337876894
|
||
@@ 1 3 -108.605397528170968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.1710 %
|
||
|
||
Double Excitation Contribution (+/-): 64.3643 % / 13.4647 %
|
||
|
||
||T1||/||T2|| : 0.5337
|
||
|
||
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 | | -0.271809 |
|
||
| 3 3 | 1 1 | 70 | | -0.271809 |
|
||
| 5 5 | 1 1 | 85 | | 0.198339 |
|
||
| 5 5 | 2 1 | 86 | | -0.097207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.199507 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.199507 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.745906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9124
|
||
|
||
|
||
Printed all single excitations greater than 0.094172
|
||
|
||
|
||
Printed all double excitations greater than 0.176442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3905 % / 1.3362 %
|
||
|
||
||T1||/||T2|| : 7.5442
|
||
|
||
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 | | 0.958222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.037940 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.037940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
|
||
Printed all single excitations greater than 0.198266
|
||
|
||
|
||
Printed all double excitations greater than 0.026281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.0764 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1850 % / 38.7387 %
|
||
|
||
||T1||/||T2|| : 1.2267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.676240 |
|
||
| 5 5 | 2 1 | 86 | | -0.311530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.373651 |
|
||
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | 0.194040 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.373651 |
|
||
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | 0.194040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
|
||
Printed all single excitations greater than 0.155018
|
||
|
||
|
||
Printed all double excitations greater than 0.126370
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3921004140 10.6695950130
|
||
2 0.4998450370 13.6014753475
|
||
3 0.5239538112 14.2575084655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.778863701988996
|
||
@@ 2 2 -108.671119078933756
|
||
@@ 2 3 -108.647010304720482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.8516 %
|
||
|
||
Double Excitation Contribution : 63.1484 %
|
||
|
||
||T1||/||T2|| : 0.7639
|
||
|
||
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 | | 0.586853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.182101 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.595435 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.426468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.121411
|
||
|
||
Printed all double excitations greater than 0.158932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5050 %
|
||
|
||
Double Excitation Contribution : 65.4950 %
|
||
|
||
||T1||/||T2|| : 0.7258
|
||
|
||
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 | | 0.141741 |
|
||
| 6 5 | 1 1 | 66 | | 0.559984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.566972 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.473567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9378
|
||
|
||
Printed all single excitations greater than 0.117482
|
||
|
||
Printed all double excitations greater than 0.161858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.0196 %
|
||
|
||
Double Excitation Contribution : 54.9804 %
|
||
|
||
||T1||/||T2|| : 0.9049
|
||
|
||
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 | | -0.364244 |
|
||
| 6 5 | 1 1 | 66 | | 0.545114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.414314 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.479230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9117
|
||
|
||
Printed all single excitations greater than 0.134193
|
||
|
||
Printed all double excitations greater than 0.148298
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3716719235 10.1137075101
|
||
2 0.3859863444 10.5032227159
|
||
3 0.4499086122 12.2426361070
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.799292192456406
|
||
@@ 2 2 -108.784977771593219
|
||
@@ 2 3 -108.721055503707049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1383 % / 9.3214 %
|
||
|
||
||T1||/||T2|| : 3.0937
|
||
|
||
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 | | 0.935084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.157111 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.210678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.190305
|
||
|
||
|
||
Printed all double excitations greater than 0.061513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5817 %
|
||
|
||
Double Excitation Contribution (+/-): 9.9305 % / 82.4878 %
|
||
|
||
||T1||/||T2|| : 0.2864
|
||
|
||
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 | | -0.062771 |
|
||
| 2 1 | 1 2 | 16 | | -0.160116 |
|
||
| 6 5 | 1 1 | 66 | | 0.194559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.302456 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.615692 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.614205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.055070
|
||
|
||
|
||
Printed all double excitations greater than 0.192269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.4895 %
|
||
|
||
Double Excitation Contribution (+/-): 32.1165 % / 36.3940 %
|
||
|
||
||T1||/||T2|| : 0.6780
|
||
|
||
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 | | 0.542394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.551047 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.453382 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.344512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.112231
|
||
|
||
|
||
Printed all double excitations greater than 0.165542
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3921004140 10.6695950130
|
||
2 0.4998450370 13.6014753475
|
||
3 0.5239538112 14.2575084655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.778863701988996
|
||
@@ 3 2 -108.671119078933756
|
||
@@ 3 3 -108.647010304720496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.8516 %
|
||
|
||
Double Excitation Contribution : 63.1484 %
|
||
|
||
||T1||/||T2|| : 0.7639
|
||
|
||
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 | | 0.586853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.595435 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.182101 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.426468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.121411
|
||
|
||
Printed all double excitations greater than 0.158932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5050 %
|
||
|
||
Double Excitation Contribution : 65.4950 %
|
||
|
||
||T1||/||T2|| : 0.7258
|
||
|
||
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 | | 0.141741 |
|
||
| 7 5 | 1 1 | 66 | | 0.559984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.473567 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.566972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9378
|
||
|
||
Printed all single excitations greater than 0.117482
|
||
|
||
Printed all double excitations greater than 0.161858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.0196 %
|
||
|
||
Double Excitation Contribution : 54.9804 %
|
||
|
||
||T1||/||T2|| : 0.9049
|
||
|
||
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 | | -0.364244 |
|
||
| 7 5 | 1 1 | 66 | | 0.545114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.414314 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.479230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9117
|
||
|
||
Printed all single excitations greater than 0.134193
|
||
|
||
Printed all double excitations greater than 0.148298
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3716719235 10.1137075101
|
||
2 0.3859863444 10.5032227159
|
||
3 0.4499086122 12.2426361070
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.799292192456420
|
||
@@ 3 2 -108.784977771593233
|
||
@@ 3 3 -108.721055503707049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1383 % / 9.3214 %
|
||
|
||
||T1||/||T2|| : 3.0937
|
||
|
||
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 | | 0.935084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.157111 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.210678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.190305
|
||
|
||
|
||
Printed all double excitations greater than 0.061513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5817 %
|
||
|
||
Double Excitation Contribution (+/-): 9.9305 % / 82.4878 %
|
||
|
||
||T1||/||T2|| : 0.2864
|
||
|
||
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 | | -0.062771 |
|
||
| 3 1 | 1 2 | 16 | | -0.160116 |
|
||
| 7 5 | 1 1 | 66 | | 0.194559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.615692 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.302456 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.614205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.055070
|
||
|
||
|
||
Printed all double excitations greater than 0.192269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.4895 %
|
||
|
||
Double Excitation Contribution (+/-): 32.1165 % / 36.3940 %
|
||
|
||
||T1||/||T2|| : 0.6780
|
||
|
||
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 | | 0.542394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.453382 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.551047 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.344512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.112231
|
||
|
||
|
||
Printed all double excitations greater than 0.165542
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3791619575 10.3175217024
|
||
2 0.4520129185 12.2998971927
|
||
3 0.4579234521 12.4607309938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.791802158479200
|
||
@@ 4 2 -108.718951197462644
|
||
@@ 4 3 -108.713040663845931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0305 %
|
||
|
||
Double Excitation Contribution : 99.9695 %
|
||
|
||
||T1||/||T2|| : 0.0175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011787 |
|
||
| 2 3 | 11 1 | 42 | | 0.003578 |
|
||
| 3 2 | 5 1 | 21 | | -0.011787 |
|
||
| 3 2 | 11 1 | 27 | | -0.003578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.489233 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.489235 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.489233 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.489234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.003492
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.4775 %
|
||
|
||
Double Excitation Contribution : 91.5225 %
|
||
|
||
||T1||/||T2|| : 0.3043
|
||
|
||
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 | | -0.191371 |
|
||
| 3 2 | 1 1 | 17 | | -0.191371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.550205 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.315274 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.315274 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.550206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.058232
|
||
|
||
Printed all double excitations greater than 0.191335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1879 %
|
||
|
||
Double Excitation Contribution : 99.8121 %
|
||
|
||
||T1||/||T2|| : 0.0434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.027074 |
|
||
| 2 3 | 2 1 | 33 | | 0.009149 |
|
||
| 3 2 | 1 1 | 17 | | 0.027074 |
|
||
| 3 2 | 2 1 | 18 | | 0.009149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.361871 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.587490 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.587491 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.361871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.008669
|
||
|
||
Printed all double excitations greater than 0.199812
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3173183789 8.6346723250
|
||
2 0.3766760201 10.2498759069
|
||
3 0.4743263442 12.9070763926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.853645737048936
|
||
@@ 4 2 -108.794288095796929
|
||
@@ 4 3 -108.696637771757167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0759 % / 99.5862 %
|
||
|
||
||T1||/||T2|| : 0.0582
|
||
|
||
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 | | -0.035945 |
|
||
| 3 2 | 1 1 | 17 | | -0.035945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.488724 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.481303 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.481303 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.488724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.011626
|
||
|
||
|
||
Printed all double excitations greater than 0.199662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1776 % / 98.4028 %
|
||
|
||
||T1||/||T2|| : 0.1200
|
||
|
||
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 | | 0.078526 |
|
||
| 3 2 | 1 1 | 17 | | -0.078526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.496150 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.470306 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.470306 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.496150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.023829
|
||
|
||
|
||
Printed all double excitations greater than 0.198575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8026 %
|
||
|
||
Double Excitation Contribution (+/-): 6.3430 % / 72.8545 %
|
||
|
||
||T1||/||T2|| : 0.5125
|
||
|
||
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 | | -0.300673 |
|
||
| 3 2 | 1 1 | 17 | | 0.300673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.250421 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.369604 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.399004 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.399004 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.369604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9139
|
||
|
||
|
||
Printed all single excitations greater than 0.091220
|
||
|
||
|
||
Printed all double excitations greater than 0.177986
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1983487473 5.3973439706
|
||
2 0.3279622407 8.9243065385
|
||
3 0.5456284686 14.8473058957
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.972615368633882
|
||
@@ 5 2 -108.843001875226349
|
||
@@ 5 3 -108.625335647318281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2171 %
|
||
|
||
Double Excitation Contribution : 4.7829 %
|
||
|
||
||T1||/||T2|| : 4.4618
|
||
|
||
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 | | 0.683063 |
|
||
| 7 3 | 1 1 | 73 | | -0.683063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.064716 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.049499 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.064716 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.049499 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057779 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.057779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195159
|
||
|
||
Printed all double excitations greater than 0.043739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5142 %
|
||
|
||
Double Excitation Contribution : 4.4858 %
|
||
|
||
||T1||/||T2|| : 4.6144
|
||
|
||
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 | | -0.551409 |
|
||
| 5 1 | 2 2 | 30 | | 0.350007 |
|
||
| 6 2 | 1 1 | 57 | | 0.504201 |
|
||
| 7 3 | 1 1 | 73 | | 0.504201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.047776 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.195463
|
||
|
||
Printed all double excitations greater than 0.042359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0256 %
|
||
|
||
Double Excitation Contribution : 5.9744 %
|
||
|
||
||T1||/||T2|| : 3.9671
|
||
|
||
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 | | 0.785825 |
|
||
| 5 1 | 2 2 | 30 | | 0.269612 |
|
||
| 6 2 | 1 1 | 57 | | 0.288256 |
|
||
| 7 3 | 1 1 | 73 | | 0.288256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.052820 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.066529 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.070880 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.070880 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.054628 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.054628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.193934
|
||
|
||
Printed all double excitations greater than 0.048885
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0618269645 1.6823972859
|
||
2 0.1250210855 3.4019967911
|
||
3 0.3543863145 9.6433421637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.109137151431000
|
||
@@ 5 2 -109.045943030472429
|
||
@@ 5 3 -108.816577801405089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1722 % / 0.4226 %
|
||
|
||
||T1||/||T2|| : 12.9277
|
||
|
||
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 | | 0.690616 |
|
||
| 7 3 | 1 1 | 73 | | 0.690616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004198 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003593 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004198 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003593 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003880 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004902 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006122 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005452 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004992 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003880 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004902 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006122 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005452 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004992 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.007086 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003376 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004847 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003190 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003689 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004156 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.008071 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004847 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008890 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005994 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006714 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004806 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003187 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003339 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003289 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.007086 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003376 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003190 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003689 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004156 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003167 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003167 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006620 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003790 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004396 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003545 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004396 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003477 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010351 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004920 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004074 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006382 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010351 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006382 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003316 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003890 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003338 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003678 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003243 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012354 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003491 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005328 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004541 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005462 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004237 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.003701 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010553 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006707 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003325 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010553 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006707 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006671 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003733 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003590 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003691 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003396 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006620 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003790 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010351 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003678 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003243 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004396 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003545 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003477 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006382 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010351 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004920 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004074 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006382 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003890 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003316 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003338 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004396 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010553 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006707 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005328 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004541 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005462 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004237 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006671 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003325 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003733 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003590 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.003701 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010553 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006707 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012354 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003491 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003691 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003396 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.008071 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008890 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005994 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006714 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004806 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003187 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003339 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.003085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0928 % / 0.6141 %
|
||
|
||
||T1||/||T2|| : 11.8515
|
||
|
||
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 | | -0.694584 |
|
||
| 7 3 | 1 1 | 73 | | 0.694584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.017091 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.017091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.016816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2020 % / 0.9891 %
|
||
|
||
||T1||/||T2|| : 9.1082
|
||
|
||
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 | | 0.854317 |
|
||
| 5 1 | 2 2 | 30 | | -0.471749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.031058 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.031058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198805
|
||
|
||
|
||
Printed all double excitations greater than 0.021827
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2002870552 5.4500880100
|
||
2 0.4012238587 10.9178565724
|
||
3 0.6114546087 16.6385262831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.970677060794429
|
||
@@ 6 2 -108.769740257277292
|
||
@@ 6 3 -108.559509507290201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5169 %
|
||
|
||
Double Excitation Contribution : 5.4831 %
|
||
|
||
||T1||/||T2|| : 4.1519
|
||
|
||
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 | | 0.960977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051165 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.051563 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.120285 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.070494 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.047754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.194440
|
||
|
||
Printed all double excitations greater than 0.046832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8993 %
|
||
|
||
Double Excitation Contribution : 4.1007 %
|
||
|
||
||T1||/||T2|| : 4.8359
|
||
|
||
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 | | 0.875806 |
|
||
| 5 2 | 2 1 | 34 | | -0.403328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.058681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.195856
|
||
|
||
Printed all double excitations greater than 0.040501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.3718 %
|
||
|
||
Double Excitation Contribution : 19.6282 %
|
||
|
||
||T1||/||T2|| : 2.0235
|
||
|
||
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 | | 0.287528 |
|
||
| 5 2 | 2 1 | 34 | | 0.760674 |
|
||
| 6 1 | 1 1 | 1 | | 0.348570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.254719 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.166646 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.164961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
Printed all single excitations greater than 0.179301
|
||
|
||
Printed all double excitations greater than 0.088607
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1572994801 4.2803365882
|
||
2 0.3546880243 9.6515521042
|
||
3 0.6095946398 16.5879139566
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.013664635876495
|
||
@@ 6 2 -108.816276091633995
|
||
@@ 6 3 -108.561369476118614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1850 % / 1.0480 %
|
||
|
||
||T1||/||T2|| : 8.9499
|
||
|
||
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 | | 0.978971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.023320 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028778 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.042004 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.024097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1296 % / 0.8130 %
|
||
|
||
||T1||/||T2|| : 10.2513
|
||
|
||
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 | | 0.867540 |
|
||
| 5 2 | 2 1 | 34 | | -0.443261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.023398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.199055
|
||
|
||
|
||
Printed all double excitations greater than 0.019417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2768 % / 2.3710 %
|
||
|
||
||T1||/||T2|| : 6.0637
|
||
|
||
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 | | 0.443275 |
|
||
| 5 2 | 2 1 | 34 | | 0.850998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.042609 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.048650 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.045252 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.063493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.197334
|
||
|
||
|
||
Printed all double excitations greater than 0.032544
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2002870552 5.4500880100
|
||
2 0.4012238587 10.9178565724
|
||
3 0.6114546087 16.6385262831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.970677060794429
|
||
@@ 7 2 -108.769740257277292
|
||
@@ 7 3 -108.559509507290201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5169 %
|
||
|
||
Double Excitation Contribution : 5.4831 %
|
||
|
||
||T1||/||T2|| : 4.1519
|
||
|
||
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 | | 0.960977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051165 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.051563 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.070494 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.120285 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.047754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.194440
|
||
|
||
Printed all double excitations greater than 0.046832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8993 %
|
||
|
||
Double Excitation Contribution : 4.1007 %
|
||
|
||
||T1||/||T2|| : 4.8359
|
||
|
||
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 | | 0.875806 |
|
||
| 5 3 | 2 1 | 42 | | -0.403328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.058681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.195856
|
||
|
||
Printed all double excitations greater than 0.040501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.3718 %
|
||
|
||
Double Excitation Contribution : 19.6282 %
|
||
|
||
||T1||/||T2|| : 2.0235
|
||
|
||
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 | | 0.287528 |
|
||
| 5 3 | 2 1 | 42 | | 0.760674 |
|
||
| 7 1 | 1 1 | 1 | | 0.348570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.166646 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.254719 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.164961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
Printed all single excitations greater than 0.179301
|
||
|
||
Printed all double excitations greater than 0.088607
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1572994801 4.2803365882
|
||
2 0.3546880243 9.6515521042
|
||
3 0.6095946398 16.5879139566
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.013664635876509
|
||
@@ 7 2 -108.816276091633995
|
||
@@ 7 3 -108.561369476118614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1850 % / 1.0480 %
|
||
|
||
||T1||/||T2|| : 8.9499
|
||
|
||
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 | | 0.978971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.023320 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.042004 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028778 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.024097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1296 % / 0.8130 %
|
||
|
||
||T1||/||T2|| : 10.2513
|
||
|
||
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 | | 0.867540 |
|
||
| 5 3 | 2 1 | 42 | | -0.443261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.023398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.199055
|
||
|
||
|
||
Printed all double excitations greater than 0.019417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2768 % / 2.3710 %
|
||
|
||
||T1||/||T2|| : 6.0637
|
||
|
||
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 | | 0.443275 |
|
||
| 5 3 | 2 1 | 42 | | 0.850998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.048650 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.042609 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.045252 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.063493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.197334
|
||
|
||
|
||
Printed all double excitations greater than 0.032544
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1760011551 4.7892350533
|
||
2 0.1983490307 5.3973516814
|
||
3 0.7058842415 19.2080873035
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.994962960826612
|
||
@@ 8 2 -108.972615085268842
|
||
@@ 8 3 -108.465079874434892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6944 %
|
||
|
||
Double Excitation Contribution : 3.3056 %
|
||
|
||
||T1||/||T2|| : 5.4084
|
||
|
||
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 | | 0.687470 |
|
||
| 7 2 | 1 1 | 17 | | -0.687470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.007663 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.007663 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.009325 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.009325 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.011907 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010166 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.009751 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.011907 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010166 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.009751 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010863 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.034634 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.018861 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.017643 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007425 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010782 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010505 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007646 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.027287 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.023712 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.017687 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010782 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011811 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007840 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.012630 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007890 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.034634 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.018861 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.017643 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007425 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010782 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011811 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007840 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010505 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007646 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.012630 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007890 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010863 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.027287 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.023712 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.017687 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010782 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012571 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007707 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020897 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008208 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012696 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020897 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012696 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008208 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008477 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008477 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021475 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021475 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013532 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013532 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012571 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007707 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008208 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008208 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020897 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012696 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020897 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012696 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021475 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008477 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008477 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021475 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013532 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013532 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010863 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.012968 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010782 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.024769 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.016658 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.012924 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008339 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015427 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008582 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010782 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011811 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007377 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007743 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.007840 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.017422 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.021510 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013302 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010863 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.012924 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010782 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.017422 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.021510 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.012968 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008582 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013302 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008339 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010782 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011811 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007377 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.007840 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024769 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.016658 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015427 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196667
|
||
|
||
Printed all double excitations greater than 0.007273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2172 %
|
||
|
||
Double Excitation Contribution : 4.7828 %
|
||
|
||
||T1||/||T2|| : 4.4618
|
||
|
||
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 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.057779 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.057779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.195159
|
||
|
||
Printed all double excitations greater than 0.043739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6490 %
|
||
|
||
Double Excitation Contribution : 13.3510 %
|
||
|
||
||T1||/||T2|| : 2.5476
|
||
|
||
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 | | 0.647827 |
|
||
| 7 2 | 2 1 | 18 | | 0.647838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.103526 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.101453 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.103525 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.101455 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.129125 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.088916 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.088914 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.129124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.186171
|
||
|
||
Printed all double excitations greater than 0.073078
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1250205306 3.4019816932
|
||
2 0.1631183933 4.4386772720
|
||
3 0.7066193793 19.2280914197
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.045943585310511
|
||
@@ 8 2 -109.007845722638223
|
||
@@ 8 3 -108.464344736669730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0928 % / 0.6141 %
|
||
|
||
||T1||/||T2|| : 11.8513
|
||
|
||
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 | | 0.694583 |
|
||
| 7 2 | 1 1 | 17 | | 0.694583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004175 |
|
||
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003616 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.004175 |
|
||
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003616 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004153 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004936 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004153 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004936 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006615 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005411 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.005244 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006615 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005411 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.005244 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.008666 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.007163 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005443 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005555 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003802 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.014546 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008939 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008056 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003490 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.008666 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007163 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005443 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005555 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003802 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.014546 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008939 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008056 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003490 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006334 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003855 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010583 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003967 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003528 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006431 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004997 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004147 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003557 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003471 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003857 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012790 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003522 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005249 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004113 |
|
||
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.003573 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005286 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.003671 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003462 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003528 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.003865 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004794 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003414 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010499 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006662 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003563 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003383 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006334 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003855 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003528 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003857 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004997 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004147 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010583 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006431 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003471 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003557 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003967 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010499 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005249 |
|
||
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.003573 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005286 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.003671 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004113 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003462 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003414 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.003865 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003528 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004794 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006662 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012790 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003522 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003563 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003383 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005101 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005322 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003473 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009548 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.006346 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005074 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006924 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003971 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005673 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005817 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003639 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003886 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.003893 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006683 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.004039 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005101 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005322 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003473 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005074 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005673 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006683 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003971 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.004039 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005817 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003639 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.003893 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009548 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.006346 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006924 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.003363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1098 % / 1.0211 %
|
||
|
||
||T1||/||T2|| : 9.3500
|
||
|
||
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 | | -0.694953 |
|
||
| 7 2 | 1 1 | 17 | | 0.694953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.028748 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.028748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198866
|
||
|
||
|
||
Printed all double excitations greater than 0.021269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3932 % / 3.1041 %
|
||
|
||
||T1||/||T2|| : 5.2530
|
||
|
||
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 | | 0.680752 |
|
||
| 7 2 | 2 1 | 18 | | 0.680759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.038311 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.060270 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.038311 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.060271 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.040673 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.040673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.196472
|
||
|
||
|
||
Printed all double excitations greater than 0.037402
|
||
|
||
|
||
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 : -109.1709641159447983
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2361621182825786
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2178498646931075
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2199327098282424
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2206540887843005
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2210900963623317
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2213394905848673
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2214142034992648
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2214313255633016
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2214343460918826
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2214330803483620
|
||
Iter. 11: Coupled cluster CC3 energy : -109.2214341063369432
|
||
Iter. 12: Coupled cluster CC3 energy : -109.2214341660356069
|
||
Iter. 13: Coupled cluster CC3 energy : -109.2214342737539141
|
||
Iter. 14: Coupled cluster CC3 energy : -109.2214343233685412
|
||
Iter. 15: Coupled cluster CC3 energy : -109.2214343495509183
|
||
Iter. 16: Coupled cluster CC3 energy : -109.2214343591446806
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.221434359145
|
||
Final 2-norm of the CC vector function: 3.16032302D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6816630468
|
||
|
||
Total RSTAR energy: -109.1709641159
|
||
|
||
Total CC3 energy: -109.2214343591
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.457924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2400895843 6.5331699241
|
||
2 0.3687705390 10.0347568224
|
||
3 0.3810606616 10.3691880693
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.981344774811561
|
||
@@ 1 2 -108.852663820130260
|
||
@@ 1 3 -108.840373697573398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8931 %
|
||
|
||
Double Excitation Contribution : 99.1069 %
|
||
|
||
||T1||/||T2|| : 0.0949
|
||
|
||
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 | | -0.021874 |
|
||
| 2 2 | 1 1 | 55 | | -0.055751 |
|
||
| 2 2 | 2 1 | 56 | | -0.022201 |
|
||
| 3 3 | 1 1 | 70 | | -0.055751 |
|
||
| 3 3 | 2 1 | 71 | | -0.022201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.384106 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.384106 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.749396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
Printed all single excitations greater than 0.018900
|
||
|
||
Printed all double excitations greater than 0.199105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5358 %
|
||
|
||
Double Excitation Contribution : 99.4642 %
|
||
|
||
||T1||/||T2|| : 0.0734
|
||
|
||
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 | | 0.043455 |
|
||
| 2 2 | 2 1 | 56 | | 0.018486 |
|
||
| 3 3 | 1 1 | 70 | | -0.043455 |
|
||
| 3 3 | 2 1 | 71 | | -0.018486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.275825 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.275825 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.583551 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.583551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9153
|
||
|
||
Printed all single excitations greater than 0.014640
|
||
|
||
Printed all double excitations greater than 0.199463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1264 %
|
||
|
||
Double Excitation Contribution : 94.8736 %
|
||
|
||
||T1||/||T2|| : 0.2325
|
||
|
||
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 | | 0.144504 |
|
||
| 2 2 | 2 1 | 56 | | 0.052404 |
|
||
| 3 3 | 1 1 | 70 | | -0.144504 |
|
||
| 3 3 | 2 1 | 71 | | -0.052404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.512913 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.512913 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.346389 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.346389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9019
|
||
|
||
Printed all single excitations greater than 0.045283
|
||
|
||
Printed all double excitations greater than 0.194806
|
||
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= 0.381061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242748 6.605507
|
||
2 0.372044 10.123839
|
||
3 0.383543 10.436736
|
||
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= 0.383543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242667 6.603295
|
||
2 0.371944 10.121106
|
||
3 0.383469 10.434733
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.837964958516821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9086 %
|
||
|
||
Double Excitation Contribution : 99.0914 %
|
||
|
||
||T1||/||T2|| : 0.0958
|
||
|
||
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 | | -0.021572 |
|
||
| 2 2 | 1 1 | 55 | | -0.056300 |
|
||
| 2 2 | 2 1 | 56 | | -0.022394 |
|
||
| 3 3 | 1 1 | 70 | | -0.056300 |
|
||
| 3 3 | 2 1 | 71 | | -0.022394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.384226 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.384226 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.749153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
Printed all single excitations greater than 0.019064
|
||
|
||
Printed all double excitations greater than 0.199089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5566 %
|
||
|
||
Double Excitation Contribution : 99.4434 %
|
||
|
||
||T1||/||T2|| : 0.0748
|
||
|
||
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 | | 0.044615 |
|
||
| 2 2 | 2 1 | 56 | | 0.018593 |
|
||
| 3 3 | 1 1 | 70 | | -0.044615 |
|
||
| 3 3 | 2 1 | 71 | | -0.018593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.273494 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.273494 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.586616 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.586616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9179
|
||
|
||
Printed all single excitations greater than 0.014921
|
||
|
||
Printed all double excitations greater than 0.199443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3647 %
|
||
|
||
Double Excitation Contribution : 94.6353 %
|
||
|
||
||T1||/||T2|| : 0.2381
|
||
|
||
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 | | 0.148129 |
|
||
| 2 2 | 2 1 | 56 | | 0.053142 |
|
||
| 3 3 | 1 1 | 70 | | -0.148129 |
|
||
| 3 3 | 2 1 | 71 | | -0.053142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.514729 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.514729 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.342449 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.342449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9022
|
||
|
||
Printed all single excitations greater than 0.046324
|
||
|
||
Printed all double excitations greater than 0.194561
|
||
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= 0.371944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243033 6.613278
|
||
2 0.372417 10.133980
|
||
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= 0.372417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243030 6.613194
|
||
2 0.372398 10.133469
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.849036217604706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9097 %
|
||
|
||
Double Excitation Contribution : 99.0903 %
|
||
|
||
||T1||/||T2|| : 0.0958
|
||
|
||
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 | | -0.021554 |
|
||
| 2 2 | 1 1 | 55 | | -0.056335 |
|
||
| 2 2 | 2 1 | 56 | | -0.022418 |
|
||
| 3 3 | 1 1 | 70 | | -0.056335 |
|
||
| 3 3 | 2 1 | 71 | | -0.022418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.384243 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.384243 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.749135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
Printed all single excitations greater than 0.019076
|
||
|
||
Printed all double excitations greater than 0.199088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5626 %
|
||
|
||
Double Excitation Contribution : 99.4374 %
|
||
|
||
||T1||/||T2|| : 0.0752
|
||
|
||
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 | | 0.044918 |
|
||
| 2 2 | 2 1 | 56 | | 0.018644 |
|
||
| 3 3 | 1 1 | 70 | | -0.044918 |
|
||
| 3 3 | 2 1 | 71 | | -0.018644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.273558 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.273558 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.586734 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.586734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9181
|
||
|
||
Printed all single excitations greater than 0.015002
|
||
|
||
Printed all double excitations greater than 0.199437
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247134 6.724847
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247020 6.721743
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247023 6.721836
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.974411441943630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9340 %
|
||
|
||
Double Excitation Contribution : 99.0660 %
|
||
|
||
||T1||/||T2|| : 0.0971
|
||
|
||
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 | | -0.021114 |
|
||
| 2 2 | 1 1 | 55 | | -0.057166 |
|
||
| 2 2 | 2 1 | 56 | | -0.022714 |
|
||
| 3 3 | 1 1 | 70 | | -0.057166 |
|
||
| 3 3 | 2 1 | 71 | | -0.022714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.384507 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.384507 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.748730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
Printed all single excitations greater than 0.019328
|
||
|
||
Printed all double excitations greater than 0.199064
|
||
|
||
--------------------------
|
||
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= 0.565567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4065099234 11.0616977097
|
||
2 0.4734607023 12.8835210776
|
||
3 0.5057974374 13.7634484011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.814924435784889
|
||
@@ 1 2 -108.747973656881911
|
||
@@ 1 3 -108.715636921759824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9012 %
|
||
|
||
Double Excitation Contribution (+/-): 78.7412 % / 18.3576 %
|
||
|
||
||T1||/||T2|| : 0.1729
|
||
|
||
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 | | -0.037003 |
|
||
| 2 2 | 1 1 | 55 | | -0.047443 |
|
||
| 3 3 | 1 1 | 70 | | -0.047443 |
|
||
| 5 5 | 1 1 | 85 | | 0.122230 |
|
||
| 5 5 | 2 1 | 86 | | -0.066059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.236100 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.236100 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.810691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8910
|
||
|
||
|
||
Printed all single excitations greater than 0.034066
|
||
|
||
|
||
Printed all double excitations greater than 0.197077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9691 % / 82.0692 %
|
||
|
||
||T1||/||T2|| : 0.4520
|
||
|
||
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 | | 0.176733 |
|
||
| 5 5 | 1 1 | 85 | | 0.326782 |
|
||
| 5 5 | 2 1 | 86 | | -0.130258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.553846 |
|
||
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | 0.280972 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.553846 |
|
||
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | 0.280972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.082369
|
||
|
||
|
||
Printed all double excitations greater than 0.182251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4500 % / 1.9267 %
|
||
|
||
||T1||/||T2|| : 6.4089
|
||
|
||
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 | | 0.960218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.038264 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.038264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.197609
|
||
|
||
|
||
Printed all double excitations greater than 0.030834
|
||
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= 0.505797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409494 11.142892
|
||
2 0.475942 12.951041
|
||
3 0.506903 13.793540
|
||
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= 0.506903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409443 11.141518
|
||
2 0.475902 12.949949
|
||
3 0.506888 13.793131
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.714546117331267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0831 %
|
||
|
||
Double Excitation Contribution (+/-): 78.6110 % / 18.3059 %
|
||
|
||
||T1||/||T2|| : 0.1784
|
||
|
||
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 | | -0.037933 |
|
||
| 2 2 | 1 1 | 55 | | -0.053450 |
|
||
| 3 3 | 1 1 | 70 | | -0.053450 |
|
||
| 5 5 | 1 1 | 85 | | 0.123359 |
|
||
| 5 5 | 2 1 | 86 | | -0.066574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.235714 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.235714 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.810116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8912
|
||
|
||
|
||
Printed all single excitations greater than 0.035117
|
||
|
||
|
||
Printed all double excitations greater than 0.196893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.4137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9559 % / 81.6304 %
|
||
|
||
||T1||/||T2|| : 0.4592
|
||
|
||
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 | | 0.182564 |
|
||
| 5 5 | 1 1 | 85 | | 0.329918 |
|
||
| 5 5 | 2 1 | 86 | | -0.131446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.551899 |
|
||
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | 0.280911 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.551899 |
|
||
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | 0.280911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.083460
|
||
|
||
|
||
Printed all double excitations greater than 0.181754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4472 % / 1.9238 %
|
||
|
||
||T1||/||T2|| : 6.4169
|
||
|
||
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 | | 0.959986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.038241 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.038241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.197615
|
||
|
||
|
||
Printed all double excitations greater than 0.030796
|
||
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= 0.475902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242212 6.590922
|
||
2 0.410926 11.181877
|
||
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= 0.410926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244439 6.651531
|
||
2 0.413915 11.263208
|
||
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= 0.413915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244339 6.648796
|
||
2 0.413781 11.259542
|
||
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= 0.413781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244343 6.648920
|
||
2 0.413786 11.259695
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.807648183213601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0666 % / 99.6441 %
|
||
|
||
||T1||/||T2|| : 0.0539
|
||
|
||
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 | | -0.033216 |
|
||
| 2 2 | 5 1 | 59 | | -0.011027 |
|
||
| 3 3 | 1 1 | 70 | | 0.033217 |
|
||
| 3 3 | 5 1 | 74 | | 0.011027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.969294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.010757
|
||
|
||
|
||
Printed all double excitations greater than 0.199711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3729 %
|
||
|
||
Double Excitation Contribution (+/-): 78.3983 % / 18.2289 %
|
||
|
||
||T1||/||T2|| : 0.1868
|
||
|
||
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 | | -0.039277 |
|
||
| 2 2 | 1 1 | 55 | | -0.061921 |
|
||
| 3 3 | 1 1 | 70 | | -0.061921 |
|
||
| 5 5 | 1 1 | 85 | | 0.125123 |
|
||
| 5 5 | 2 1 | 86 | | -0.067368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.235130 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.235130 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.809204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8915
|
||
|
||
|
||
Printed all single excitations greater than 0.036731
|
||
|
||
|
||
Printed all double excitations greater than 0.196598
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249689 6.794389
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249529 6.790042
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249534 6.790172
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.971900120499583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0665 % / 99.6431 %
|
||
|
||
||T1||/||T2|| : 0.0540
|
||
|
||
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 | | -0.033266 |
|
||
| 2 2 | 5 1 | 59 | | -0.011058 |
|
||
| 3 3 | 1 1 | 70 | | 0.033266 |
|
||
| 3 3 | 5 1 | 74 | | 0.011058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.969188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.010778
|
||
|
||
|
||
Printed all double excitations greater than 0.199709
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.523954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3062327388 8.3330167126
|
||
2 0.4092147217 11.1352990161
|
||
3 0.4745517443 12.9132098412
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.915201620363788
|
||
@@ 2 2 -108.812219637460871
|
||
@@ 2 3 -108.746882614862812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.0517 %
|
||
|
||
Double Excitation Contribution : 87.9483 %
|
||
|
||
||T1||/||T2|| : 0.3702
|
||
|
||
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 | | -0.071294 |
|
||
| 6 5 | 1 1 | 66 | | 0.330214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210568 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.680204 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.555944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.069431
|
||
|
||
Printed all double excitations greater than 0.187562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3112 %
|
||
|
||
Double Excitation Contribution : 96.6888 %
|
||
|
||
||T1||/||T2|| : 0.1851
|
||
|
||
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 | | 0.048027 |
|
||
| 2 1 | 1 2 | 16 | | -0.049192 |
|
||
| 6 5 | 1 1 | 66 | | 0.161798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.397623 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.816951 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.264651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.036393
|
||
|
||
Printed all double excitations greater than 0.196661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.9784 %
|
||
|
||
Double Excitation Contribution : 36.0216 %
|
||
|
||
||T1||/||T2|| : 1.3327
|
||
|
||
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 | | 0.783764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.282748 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.231069 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.221278 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.148078 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.182210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9229
|
||
|
||
Printed all single excitations greater than 0.159973
|
||
|
||
Printed all double excitations greater than 0.120036
|
||
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= 0.474552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308610 8.397707
|
||
2 0.411579 11.199636
|
||
3 0.475698 12.944400
|
||
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= 0.475698
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308556 8.396242
|
||
2 0.411526 11.198182
|
||
3 0.475679 12.943896
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.745754910094078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.3501 %
|
||
|
||
Double Excitation Contribution : 87.6499 %
|
||
|
||
||T1||/||T2|| : 0.3754
|
||
|
||
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 | | -0.072208 |
|
||
| 6 5 | 1 1 | 66 | | 0.334354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210021 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.679423 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.554533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.070285
|
||
|
||
Printed all double excitations greater than 0.187243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4767 %
|
||
|
||
Double Excitation Contribution : 96.5233 %
|
||
|
||
||T1||/||T2|| : 0.1898
|
||
|
||
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 | | 0.049529 |
|
||
| 2 1 | 1 2 | 16 | | -0.049802 |
|
||
| 6 5 | 1 1 | 66 | | 0.166072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.394304 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.816498 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.267109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.037292
|
||
|
||
Printed all double excitations greater than 0.196493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.4013 %
|
||
|
||
Double Excitation Contribution : 35.5987 %
|
||
|
||
||T1||/||T2|| : 1.3450
|
||
|
||
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 | | 0.786598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.272562 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.230868 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.220782 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.148617 |
|
||
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.119620 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.183401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
Printed all single excitations greater than 0.160501
|
||
|
||
Printed all double excitations greater than 0.119329
|
||
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= 0.411526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311478 8.475755
|
||
2 0.414446 11.277639
|
||
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= 0.414446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311351 8.472283
|
||
2 0.414317 11.274136
|
||
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= 0.414317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311357 8.472444
|
||
2 0.414322 11.274288
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.807111873142517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.7213 %
|
||
|
||
Double Excitation Contribution : 87.2787 %
|
||
|
||
||T1||/||T2|| : 0.3818
|
||
|
||
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 | | -0.073267 |
|
||
| 6 5 | 1 1 | 66 | | 0.339444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209400 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.678448 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.552737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.071334
|
||
|
||
Printed all double excitations greater than 0.186846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6933 %
|
||
|
||
Double Excitation Contribution : 96.3067 %
|
||
|
||
||T1||/||T2|| : 0.1958
|
||
|
||
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 | | 0.051453 |
|
||
| 2 1 | 1 2 | 16 | | -0.050412 |
|
||
| 6 5 | 1 1 | 66 | | 0.171554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.390248 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.815832 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.270163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.038436
|
||
|
||
Printed all double excitations greater than 0.196272
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315695 8.590488
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315523 8.585826
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315530 8.586018
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.905903976836669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.2859 %
|
||
|
||
Double Excitation Contribution : 86.7141 %
|
||
|
||
||T1||/||T2|| : 0.3914
|
||
|
||
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 | | -0.074815 |
|
||
| 6 5 | 1 1 | 66 | | 0.347045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.208495 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.677006 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.549931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.072900
|
||
|
||
Printed all double excitations greater than 0.186241
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.449909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2860040158 7.7825651586
|
||
2 0.3159341634 8.5970059060
|
||
3 0.3818820961 10.3915404391
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.935430343378485
|
||
@@ 2 2 -108.905500195719426
|
||
@@ 2 3 -108.839552263074054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7307 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0044 % / 87.2649 %
|
||
|
||
||T1||/||T2|| : 0.1969
|
||
|
||
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 | | -0.115986 |
|
||
| 2 1 | 2 2 | 17 | | -0.050502 |
|
||
| 2 1 | 3 2 | 18 | | 0.040353 |
|
||
| 6 5 | 1 1 | 66 | | -0.133825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.287377 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.604533 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.660962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
|
||
Printed all single excitations greater than 0.038630
|
||
|
||
|
||
Printed all double excitations greater than 0.196234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.8471 %
|
||
|
||
Double Excitation Contribution (+/-): 22.2523 % / 40.9005 %
|
||
|
||
||T1||/||T2|| : 0.7638
|
||
|
||
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 | | 0.596510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.458881 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.504137 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.187988 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.299242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.121404
|
||
|
||
|
||
Printed all double excitations greater than 0.158938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.4825 %
|
||
|
||
Double Excitation Contribution (+/-): 4.5218 % / 49.9957 %
|
||
|
||
||T1||/||T2|| : 0.9134
|
||
|
||
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 | | 0.650545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.202682 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.153398 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.354537 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.559594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.134881
|
||
|
||
|
||
Printed all double excitations greater than 0.147672
|
||
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= 0.381882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289199 7.869513
|
||
2 0.319272 8.687828
|
||
3 0.384529 10.463562
|
||
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= 0.384529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289078 7.866226
|
||
2 0.319147 8.684434
|
||
3 0.384433 10.460949
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.837001554993634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7171 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9575 % / 87.3254 %
|
||
|
||
||T1||/||T2|| : 0.1965
|
||
|
||
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 | | -0.117545 |
|
||
| 2 1 | 2 2 | 17 | | -0.050666 |
|
||
| 2 1 | 3 2 | 18 | | 0.040574 |
|
||
| 6 5 | 1 1 | 66 | | -0.131674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.286615 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.604425 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.038559
|
||
|
||
|
||
Printed all double excitations greater than 0.196248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.6454 %
|
||
|
||
Double Excitation Contribution (+/-): 21.5178 % / 39.8368 %
|
||
|
||
||T1||/||T2|| : 0.7936
|
||
|
||
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 | | 0.610838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.451134 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.497753 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.190197 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.291376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.124331
|
||
|
||
|
||
Printed all double excitations greater than 0.156658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.1266 %
|
||
|
||
Double Excitation Contribution (+/-): 5.2313 % / 40.6421 %
|
||
|
||
||T1||/||T2|| : 1.0862
|
||
|
||
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 | | 0.712723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.219071 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.148611 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.324474 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.495930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.147142
|
||
|
||
|
||
Printed all double excitations greater than 0.135460
|
||
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= 0.319147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291977 7.945088
|
||
2 0.322132 8.765671
|
||
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= 0.322132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291848 7.941588
|
||
2 0.322000 8.762072
|
||
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= 0.322000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291854 7.941743
|
||
2 0.322004 8.762175
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.899430333172248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7069 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9200 % / 87.3731 %
|
||
|
||
||T1||/||T2|| : 0.1962
|
||
|
||
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 | | -0.118918 |
|
||
| 2 1 | 2 2 | 17 | | -0.050816 |
|
||
| 2 1 | 3 2 | 18 | | 0.040777 |
|
||
| 6 5 | 1 1 | 66 | | -0.129797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.286001 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.604342 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.038507
|
||
|
||
|
||
Printed all double excitations greater than 0.196258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.3439 %
|
||
|
||
Double Excitation Contribution (+/-): 20.8192 % / 38.8369 %
|
||
|
||
||T1||/||T2|| : 0.8224
|
||
|
||
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 | | 0.624073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.443645 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.491573 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.192018 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.284093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.127034
|
||
|
||
|
||
Printed all double excitations greater than 0.154475
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293140 7.976745
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.293140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293086 7.975275
|
||
|
||
Converged root to diff. 0.000054 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.928348382000394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7008 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9127 % / 87.3865 %
|
||
|
||
||T1||/||T2|| : 0.1960
|
||
|
||
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 | | -0.119575 |
|
||
| 2 1 | 2 2 | 17 | | -0.050884 |
|
||
| 2 1 | 3 2 | 18 | | 0.040882 |
|
||
| 6 5 | 1 1 | 66 | | -0.128836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.285883 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.604353 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.038475
|
||
|
||
|
||
Printed all double excitations greater than 0.196264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.523954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3062327388 8.3330167126
|
||
2 0.4092147217 11.1352990161
|
||
3 0.4745517443 12.9132098412
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.915201620363788
|
||
@@ 3 2 -108.812219637460856
|
||
@@ 3 3 -108.746882614862812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.0517 %
|
||
|
||
Double Excitation Contribution : 87.9483 %
|
||
|
||
||T1||/||T2|| : 0.3702
|
||
|
||
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 | | -0.071294 |
|
||
| 7 5 | 1 1 | 66 | | 0.330214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.680204 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210568 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.555944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.069431
|
||
|
||
Printed all double excitations greater than 0.187562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3112 %
|
||
|
||
Double Excitation Contribution : 96.6888 %
|
||
|
||
||T1||/||T2|| : 0.1851
|
||
|
||
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 | | 0.048027 |
|
||
| 3 1 | 1 2 | 16 | | -0.049192 |
|
||
| 7 5 | 1 1 | 66 | | 0.161798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.397623 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.264651 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.816951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.036393
|
||
|
||
Printed all double excitations greater than 0.196661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.9784 %
|
||
|
||
Double Excitation Contribution : 36.0216 %
|
||
|
||
||T1||/||T2|| : 1.3327
|
||
|
||
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 | | 0.783764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.221278 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.282748 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.231069 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.182210 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.148078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9229
|
||
|
||
Printed all single excitations greater than 0.159973
|
||
|
||
Printed all double excitations greater than 0.120036
|
||
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= 0.474552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308610 8.397707
|
||
2 0.411579 11.199636
|
||
3 0.475698 12.944400
|
||
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= 0.475698
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308556 8.396242
|
||
2 0.411526 11.198182
|
||
3 0.475679 12.943896
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.745754910094078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.3501 %
|
||
|
||
Double Excitation Contribution : 87.6499 %
|
||
|
||
||T1||/||T2|| : 0.3754
|
||
|
||
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 | | -0.072208 |
|
||
| 7 5 | 1 1 | 66 | | 0.334354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.679423 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210021 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.554533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.070285
|
||
|
||
Printed all double excitations greater than 0.187243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4767 %
|
||
|
||
Double Excitation Contribution : 96.5233 %
|
||
|
||
||T1||/||T2|| : 0.1898
|
||
|
||
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 | | 0.049529 |
|
||
| 3 1 | 1 2 | 16 | | -0.049802 |
|
||
| 7 5 | 1 1 | 66 | | 0.166072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.394304 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.267109 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.816498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.037292
|
||
|
||
Printed all double excitations greater than 0.196493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.4013 %
|
||
|
||
Double Excitation Contribution : 35.5987 %
|
||
|
||
||T1||/||T2|| : 1.3450
|
||
|
||
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 | | 0.786598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.220782 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.272562 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.230868 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.183401 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.119620 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.148617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
Printed all single excitations greater than 0.160501
|
||
|
||
Printed all double excitations greater than 0.119329
|
||
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= 0.411526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311478 8.475755
|
||
2 0.414446 11.277639
|
||
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= 0.414446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311351 8.472283
|
||
2 0.414317 11.274136
|
||
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= 0.414317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311357 8.472444
|
||
2 0.414322 11.274288
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.807111873142503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.7213 %
|
||
|
||
Double Excitation Contribution : 87.2787 %
|
||
|
||
||T1||/||T2|| : 0.3818
|
||
|
||
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 | | -0.073267 |
|
||
| 7 5 | 1 1 | 66 | | 0.339444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.678448 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209400 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.552737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.071334
|
||
|
||
Printed all double excitations greater than 0.186846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6933 %
|
||
|
||
Double Excitation Contribution : 96.3067 %
|
||
|
||
||T1||/||T2|| : 0.1958
|
||
|
||
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 | | 0.051453 |
|
||
| 3 1 | 1 2 | 16 | | -0.050412 |
|
||
| 7 5 | 1 1 | 66 | | 0.171554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.390248 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.270163 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.815832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.038436
|
||
|
||
Printed all double excitations greater than 0.196272
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315695 8.590488
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315523 8.585826
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315530 8.586018
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.905903976836655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.2859 %
|
||
|
||
Double Excitation Contribution : 86.7141 %
|
||
|
||
||T1||/||T2|| : 0.3914
|
||
|
||
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 | | -0.074815 |
|
||
| 7 5 | 1 1 | 66 | | 0.347045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.677006 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.208495 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.549931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.072900
|
||
|
||
Printed all double excitations greater than 0.186241
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.449909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2860040158 7.7825651586
|
||
2 0.3159341634 8.5970059060
|
||
3 0.3818820961 10.3915404391
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.935430343378485
|
||
@@ 3 2 -108.905500195719441
|
||
@@ 3 3 -108.839552263074040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7307 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0044 % / 87.2649 %
|
||
|
||
||T1||/||T2|| : 0.1969
|
||
|
||
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 | | -0.115986 |
|
||
| 3 1 | 2 2 | 17 | | -0.050502 |
|
||
| 3 1 | 3 2 | 18 | | 0.040353 |
|
||
| 7 5 | 1 1 | 66 | | -0.133825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.604533 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.287377 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.660962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
|
||
Printed all single excitations greater than 0.038630
|
||
|
||
|
||
Printed all double excitations greater than 0.196234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.8471 %
|
||
|
||
Double Excitation Contribution (+/-): 22.2523 % / 40.9005 %
|
||
|
||
||T1||/||T2|| : 0.7638
|
||
|
||
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 | | 0.596510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.187988 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.504137 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.458881 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.299242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.121404
|
||
|
||
|
||
Printed all double excitations greater than 0.158938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.4825 %
|
||
|
||
Double Excitation Contribution (+/-): 4.5218 % / 49.9957 %
|
||
|
||
||T1||/||T2|| : 0.9134
|
||
|
||
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 | | 0.650545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.354537 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.153398 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.202682 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.559594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.134881
|
||
|
||
|
||
Printed all double excitations greater than 0.147672
|
||
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= 0.381882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289199 7.869513
|
||
2 0.319272 8.687828
|
||
3 0.384529 10.463562
|
||
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= 0.384529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289078 7.866226
|
||
2 0.319147 8.684434
|
||
3 0.384433 10.460949
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.837001554993620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7171 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9575 % / 87.3254 %
|
||
|
||
||T1||/||T2|| : 0.1965
|
||
|
||
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 | | -0.117545 |
|
||
| 3 1 | 2 2 | 17 | | -0.050666 |
|
||
| 3 1 | 3 2 | 18 | | 0.040574 |
|
||
| 7 5 | 1 1 | 66 | | -0.131674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.604425 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.286615 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.038559
|
||
|
||
|
||
Printed all double excitations greater than 0.196248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.6454 %
|
||
|
||
Double Excitation Contribution (+/-): 21.5178 % / 39.8368 %
|
||
|
||
||T1||/||T2|| : 0.7936
|
||
|
||
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 | | 0.610838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.190197 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.497753 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.451134 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.291376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.124331
|
||
|
||
|
||
Printed all double excitations greater than 0.156658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.1266 %
|
||
|
||
Double Excitation Contribution (+/-): 5.2313 % / 40.6421 %
|
||
|
||
||T1||/||T2|| : 1.0862
|
||
|
||
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 | | 0.712723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.324474 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.148611 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.219071 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.495930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.147142
|
||
|
||
|
||
Printed all double excitations greater than 0.135460
|
||
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= 0.319147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291977 7.945088
|
||
2 0.322132 8.765671
|
||
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= 0.322132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291848 7.941588
|
||
2 0.322000 8.762072
|
||
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= 0.322000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291854 7.941743
|
||
2 0.322004 8.762175
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.899430333172276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7069 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9200 % / 87.3731 %
|
||
|
||
||T1||/||T2|| : 0.1962
|
||
|
||
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 | | -0.118918 |
|
||
| 3 1 | 2 2 | 17 | | -0.050816 |
|
||
| 3 1 | 3 2 | 18 | | 0.040777 |
|
||
| 7 5 | 1 1 | 66 | | -0.129797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.604342 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.286001 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.038507
|
||
|
||
|
||
Printed all double excitations greater than 0.196258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.3439 %
|
||
|
||
Double Excitation Contribution (+/-): 20.8192 % / 38.8369 %
|
||
|
||
||T1||/||T2|| : 0.8224
|
||
|
||
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 | | 0.624073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.192018 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.491573 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.443645 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.284093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.127034
|
||
|
||
|
||
Printed all double excitations greater than 0.154475
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293140 7.976745
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.293140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293086 7.975275
|
||
|
||
Converged root to diff. 0.000054 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.928348382000394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7008 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9127 % / 87.3865 %
|
||
|
||
||T1||/||T2|| : 0.1960
|
||
|
||
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 | | -0.119575 |
|
||
| 3 1 | 2 2 | 17 | | -0.050884 |
|
||
| 3 1 | 3 2 | 18 | | 0.040882 |
|
||
| 7 5 | 1 1 | 66 | | -0.128836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.604353 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.285883 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.038475
|
||
|
||
|
||
Printed all double excitations greater than 0.196264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.457923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3095055845 8.4220753757
|
||
2 0.3687704282 10.0347538063
|
||
3 0.3810601689 10.3691746637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.911928774617124
|
||
@@ 4 2 -108.852663930971488
|
||
@@ 4 3 -108.840374190220857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0277 %
|
||
|
||
Double Excitation Contribution : 99.9723 %
|
||
|
||
||T1||/||T2|| : 0.0166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011177 |
|
||
| 2 3 | 11 1 | 42 | | 0.003563 |
|
||
| 3 2 | 5 1 | 21 | | -0.011177 |
|
||
| 3 2 | 11 1 | 27 | | -0.003563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.488963 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.488963 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.488963 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.488963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.003326
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2814 %
|
||
|
||
Double Excitation Contribution : 99.7186 %
|
||
|
||
||T1||/||T2|| : 0.0531
|
||
|
||
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 | | 0.031491 |
|
||
| 2 3 | 2 1 | 33 | | 0.013396 |
|
||
| 3 2 | 1 1 | 17 | | 0.031491 |
|
||
| 3 2 | 2 1 | 18 | | 0.013396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.257041 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.222929 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.622669 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.622669 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.222929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.010609
|
||
|
||
Printed all double excitations greater than 0.199718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8216 %
|
||
|
||
Double Excitation Contribution : 97.1784 %
|
||
|
||
||T1||/||T2|| : 0.1704
|
||
|
||
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 | | -0.107208 |
|
||
| 2 3 | 2 1 | 33 | | -0.038879 |
|
||
| 3 2 | 1 1 | 17 | | -0.107208 |
|
||
| 3 2 | 2 1 | 18 | | -0.038879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.223961 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.637518 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.637518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9429
|
||
|
||
Printed all single excitations greater than 0.033595
|
||
|
||
Printed all double excitations greater than 0.197158
|
||
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= 0.381060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311913 8.487583
|
||
2 0.372044 10.123833
|
||
3 0.383543 10.436732
|
||
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= 0.383543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311837 8.485514
|
||
2 0.371942 10.121067
|
||
3 0.383465 10.434609
|
||
|
||
Converged root to diff. 0.000078 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.837969511472252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0277 %
|
||
|
||
Double Excitation Contribution : 99.9723 %
|
||
|
||
||T1||/||T2|| : 0.0167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011193 |
|
||
| 2 3 | 11 1 | 42 | | 0.003565 |
|
||
| 3 2 | 5 1 | 21 | | -0.011193 |
|
||
| 3 2 | 11 1 | 27 | | -0.003565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.488933 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.488933 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.488933 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.488933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.003330
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2925 %
|
||
|
||
Double Excitation Contribution : 99.7075 %
|
||
|
||
||T1||/||T2|| : 0.0542
|
||
|
||
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 | | 0.032343 |
|
||
| 2 3 | 2 1 | 33 | | 0.013478 |
|
||
| 3 2 | 1 1 | 17 | | 0.032343 |
|
||
| 3 2 | 2 1 | 18 | | 0.013478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.247645 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.226766 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.623212 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.623212 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.226766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.010816
|
||
|
||
Printed all double excitations greater than 0.199707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9572 %
|
||
|
||
Double Excitation Contribution : 97.0428 %
|
||
|
||
||T1||/||T2|| : 0.1746
|
||
|
||
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 | | -0.109979 |
|
||
| 2 3 | 2 1 | 33 | | -0.039455 |
|
||
| 3 2 | 1 1 | 17 | | -0.109979 |
|
||
| 3 2 | 2 1 | 18 | | -0.039455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.221395 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.636452 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.636452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.034393
|
||
|
||
Printed all double excitations greater than 0.197021
|
||
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= 0.371942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312190 8.495117
|
||
2 0.372416 10.133960
|
||
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= 0.372416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312175 8.494725
|
||
2 0.372397 10.133437
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.849037376370333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0277 %
|
||
|
||
Double Excitation Contribution : 99.9723 %
|
||
|
||
||T1||/||T2|| : 0.0167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011191 |
|
||
| 2 3 | 11 1 | 42 | | 0.003565 |
|
||
| 3 2 | 5 1 | 21 | | -0.011191 |
|
||
| 3 2 | 11 1 | 27 | | -0.003565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.488928 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.488928 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.488928 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.488928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.003330
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2957 %
|
||
|
||
Double Excitation Contribution : 99.7043 %
|
||
|
||
||T1||/||T2|| : 0.0545
|
||
|
||
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 | | 0.032568 |
|
||
| 2 3 | 2 1 | 33 | | 0.013514 |
|
||
| 3 2 | 1 1 | 17 | | 0.032568 |
|
||
| 3 2 | 2 1 | 18 | | 0.013514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.246710 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.226838 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.623360 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.623360 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.226838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.010876
|
||
|
||
Printed all double excitations greater than 0.199704
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.312175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313962 8.543337
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313910 8.541918
|
||
|
||
Converged root to diff. 0.000052 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.907524655920142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0278 %
|
||
|
||
Double Excitation Contribution : 99.9722 %
|
||
|
||
||T1||/||T2|| : 0.0167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011205 |
|
||
| 2 3 | 11 1 | 42 | | 0.003567 |
|
||
| 3 2 | 5 1 | 21 | | -0.011205 |
|
||
| 3 2 | 11 1 | 27 | | -0.003567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.488906 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.488906 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.488906 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.488906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.003334
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.474326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2422673035 6.5924286770
|
||
2 0.2939565998 7.9989659785
|
||
3 0.3922533594 10.6737568714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.979167055647935
|
||
@@ 4 2 -108.927477759335147
|
||
@@ 4 3 -108.829180999705059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2894 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0667 % / 99.6439 %
|
||
|
||
||T1||/||T2|| : 0.0539
|
||
|
||
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 | | -0.033236 |
|
||
| 2 3 | 5 1 | 36 | | 0.011020 |
|
||
| 3 2 | 1 1 | 17 | | -0.033236 |
|
||
| 3 2 | 5 1 | 21 | | 0.011020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483623 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485719 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485719 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.010760
|
||
|
||
|
||
Printed all double excitations greater than 0.199710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1999 % / 98.8985 %
|
||
|
||
||T1||/||T2|| : 0.0954
|
||
|
||
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 | | 0.062312 |
|
||
| 3 2 | 1 1 | 17 | | -0.062312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.466338 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.495105 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.495105 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.466338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.018990
|
||
|
||
|
||
Printed all double excitations greater than 0.199096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7591 %
|
||
|
||
Double Excitation Contribution (+/-): 6.3840 % / 88.8568 %
|
||
|
||
||T1||/||T2|| : 0.2235
|
||
|
||
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 | | -0.136630 |
|
||
| 2 3 | 2 1 | 33 | | -0.056181 |
|
||
| 3 2 | 1 1 | 17 | | 0.136630 |
|
||
| 3 2 | 2 1 | 18 | | 0.056181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.551423 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.394685 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.305792 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.305792 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.394685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9199
|
||
|
||
|
||
Printed all single excitations greater than 0.043631
|
||
|
||
|
||
Printed all double excitations greater than 0.195183
|
||
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= 0.392253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245060 6.668411
|
||
2 0.297196 8.087106
|
||
3 0.395776 10.769612
|
||
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= 0.395776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244943 6.665232
|
||
2 0.297062 8.083456
|
||
3 0.395630 10.765630
|
||
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= 0.395630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244948 6.665364
|
||
2 0.297067 8.083607
|
||
3 0.395635 10.765779
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.825799242243690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0666 % / 99.6440 %
|
||
|
||
||T1||/||T2|| : 0.0539
|
||
|
||
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 | | -0.033217 |
|
||
| 2 3 | 5 1 | 36 | | 0.011030 |
|
||
| 3 2 | 1 1 | 17 | | -0.033217 |
|
||
| 3 2 | 5 1 | 21 | | 0.011030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483710 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485571 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485571 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.010758
|
||
|
||
|
||
Printed all double excitations greater than 0.199710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1960 % / 98.8940 %
|
||
|
||
||T1||/||T2|| : 0.0958
|
||
|
||
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 | | 0.062578 |
|
||
| 3 2 | 1 1 | 17 | | -0.062578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.467874 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.494047 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.494047 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.467874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.019078
|
||
|
||
|
||
Printed all double excitations greater than 0.199088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1921 %
|
||
|
||
Double Excitation Contribution (+/-): 6.4997 % / 88.3082 %
|
||
|
||
||T1||/||T2|| : 0.2340
|
||
|
||
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 | | -0.143374 |
|
||
| 2 3 | 2 1 | 33 | | -0.057676 |
|
||
| 3 2 | 1 1 | 17 | | 0.143374 |
|
||
| 3 2 | 2 1 | 18 | | 0.057676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.536534 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.395416 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.313206 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.313206 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.395416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9190
|
||
|
||
|
||
Printed all single excitations greater than 0.045572
|
||
|
||
|
||
Printed all double excitations greater than 0.194739
|
||
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= 0.297067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248094 6.750990
|
||
2 0.300682 8.181964
|
||
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= 0.300682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247982 6.747944
|
||
2 0.300554 8.178488
|
||
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= 0.300554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247986 6.748051
|
||
2 0.300558 8.178610
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.920875961577153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0665 % / 99.6434 %
|
||
|
||
||T1||/||T2|| : 0.0539
|
||
|
||
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 | | -0.033248 |
|
||
| 2 3 | 5 1 | 36 | | 0.011050 |
|
||
| 3 2 | 1 1 | 17 | | -0.033248 |
|
||
| 3 2 | 5 1 | 21 | | 0.011050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483908 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485311 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485311 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.010771
|
||
|
||
|
||
Printed all double excitations greater than 0.199710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1920 % / 98.8877 %
|
||
|
||
||T1||/||T2|| : 0.0964
|
||
|
||
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 | | 0.062908 |
|
||
| 3 2 | 1 1 | 17 | | -0.062908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.469553 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.492849 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.492849 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.469553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.019186
|
||
|
||
|
||
Printed all double excitations greater than 0.199078
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249581 6.791449
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249581
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249533 6.790151
|
||
|
||
Converged root to diff. 0.000048 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.971900895765401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0665 % / 99.6432 %
|
||
|
||
||T1||/||T2|| : 0.0540
|
||
|
||
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 | | -0.033252 |
|
||
| 2 3 | 5 1 | 36 | | 0.011059 |
|
||
| 3 2 | 1 1 | 17 | | -0.033252 |
|
||
| 3 2 | 5 1 | 21 | | 0.011059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483943 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485248 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485248 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.010774
|
||
|
||
|
||
Printed all double excitations greater than 0.199710
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.545628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1655566158 4.5050246803
|
||
2 0.2295111310 6.2453155670
|
||
3 0.4802395987 13.0679842325
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.055877743370687
|
||
@@ 5 2 -108.991923228110878
|
||
@@ 5 3 -108.741194760464012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9657 %
|
||
|
||
Double Excitation Contribution : 4.0343 %
|
||
|
||
||T1||/||T2|| : 4.8772
|
||
|
||
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 | | 0.688833 |
|
||
| 7 3 | 1 1 | 73 | | -0.688833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047015 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.067735 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.047015 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.067735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195924
|
||
|
||
Printed all double excitations greater than 0.040171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4504 %
|
||
|
||
Double Excitation Contribution : 3.5496 %
|
||
|
||
||T1||/||T2|| : 5.2127
|
||
|
||
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 | | -0.306553 |
|
||
| 5 1 | 2 2 | 30 | | 0.251201 |
|
||
| 6 2 | 1 1 | 57 | | 0.628624 |
|
||
| 7 3 | 1 1 | 73 | | 0.628624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.060205 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.060205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196418
|
||
|
||
Printed all double excitations greater than 0.037681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5226 %
|
||
|
||
Double Excitation Contribution : 7.4774 %
|
||
|
||
||T1||/||T2|| : 3.5176
|
||
|
||
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 | | 0.885941 |
|
||
| 6 2 | 1 1 | 57 | | 0.192480 |
|
||
| 7 3 | 1 1 | 73 | | 0.192480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.081137 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.077529 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.077529 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.065551 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.065551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
Printed all single excitations greater than 0.192377
|
||
|
||
Printed all double excitations greater than 0.054689
|
||
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= 0.480240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168649 4.589161
|
||
2 0.238605 6.492782
|
||
3 0.483416 13.154407
|
||
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= 0.483416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168508 4.585331
|
||
2 0.238195 6.481615
|
||
3 0.483265 13.150311
|
||
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= 0.483265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168514 4.585507
|
||
2 0.238213 6.482092
|
||
3 0.483271 13.150483
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.738162995739827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9348 %
|
||
|
||
Double Excitation Contribution : 4.0652 %
|
||
|
||
||T1||/||T2|| : 4.8579
|
||
|
||
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 | | 0.688620 |
|
||
| 7 3 | 1 1 | 73 | | -0.688620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.046829 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.067503 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.046829 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.067503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195893
|
||
|
||
Printed all double excitations greater than 0.040325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3950 %
|
||
|
||
Double Excitation Contribution : 3.6050 %
|
||
|
||
||T1||/||T2|| : 5.1710
|
||
|
||
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 | | -0.322269 |
|
||
| 5 1 | 2 2 | 30 | | 0.258342 |
|
||
| 6 2 | 1 1 | 57 | | 0.622959 |
|
||
| 7 3 | 1 1 | 73 | | 0.622959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.060022 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.060022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.196362
|
||
|
||
Printed all double excitations greater than 0.037974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5640 %
|
||
|
||
Double Excitation Contribution : 7.4360 %
|
||
|
||
||T1||/||T2|| : 3.5282
|
||
|
||
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 | | 0.882265 |
|
||
| 6 2 | 1 1 | 57 | | 0.199543 |
|
||
| 7 3 | 1 1 | 73 | | 0.199543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.080829 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.077483 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.077483 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.065540 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.065540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.192420
|
||
|
||
Printed all double excitations greater than 0.054538
|
||
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= 0.238213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177753 4.836896
|
||
2 0.262629 7.146498
|
||
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= 0.262629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176967 4.815504
|
||
2 0.260709 7.094263
|
||
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= 0.260709
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177026 4.817135
|
||
2 0.260864 7.098475
|
||
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= 0.260864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177022 4.817003
|
||
2 0.260853 7.098177
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.960581151440508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8476 %
|
||
|
||
Double Excitation Contribution : 4.1524 %
|
||
|
||
||T1||/||T2|| : 4.8044
|
||
|
||
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 | | 0.688015 |
|
||
| 7 3 | 1 1 | 73 | | -0.688015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.046230 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.066757 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.046230 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.066757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195804
|
||
|
||
Printed all double excitations greater than 0.040755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2228 %
|
||
|
||
Double Excitation Contribution : 3.7772 %
|
||
|
||
||T1||/||T2|| : 5.0472
|
||
|
||
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 | | -0.366694 |
|
||
| 5 1 | 2 2 | 30 | | 0.277480 |
|
||
| 6 2 | 1 1 | 57 | | 0.605517 |
|
||
| 7 3 | 1 1 | 73 | | 0.605517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059188 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.059188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196186
|
||
|
||
Printed all double excitations greater than 0.038870
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179617 4.887635
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.179617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179544 4.885651
|
||
|
||
Converged root to diff. 0.000073 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.041889980963532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8215 %
|
||
|
||
Double Excitation Contribution : 4.1785 %
|
||
|
||
||T1||/||T2|| : 4.7887
|
||
|
||
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 | | 0.687827 |
|
||
| 7 3 | 1 1 | 73 | | -0.687827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.046012 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.066495 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.046012 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.066495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195777
|
||
|
||
Printed all double excitations greater than 0.040883
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.354386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0662139423 1.8017730243
|
||
2 0.1150635703 3.1310390209
|
||
3 0.3467172530 9.4346563835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.155220416832876
|
||
@@ 5 2 -109.106370788811290
|
||
@@ 5 3 -108.874717106149291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1612 % / 0.5072 %
|
||
|
||
||T1||/||T2|| : 12.1908
|
||
|
||
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 | | 0.693109 |
|
||
| 7 3 | 1 1 | 73 | | 0.693109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004141 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003339 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004141 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003339 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003839 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005095 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006139 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005512 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004902 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003839 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005095 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006139 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005512 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004902 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010683 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004536 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008645 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003316 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004208 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.003305 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004616 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003901 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004302 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003408 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003282 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003279 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003487 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003487 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003408 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003282 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003279 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003506 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008645 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006853 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003316 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004046 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004208 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007040 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005230 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003310 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003834 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003766 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010683 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004536 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003305 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004616 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003901 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004302 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007003 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003912 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004823 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003725 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004823 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003603 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011327 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005255 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004224 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006624 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011327 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006624 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003543 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004459 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003502 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003334 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004189 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003910 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014715 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004042 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005405 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004486 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005580 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004240 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003418 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.004789 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011462 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006972 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003553 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011462 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006972 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006991 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003828 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003800 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003893 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003559 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007003 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003912 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011327 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004189 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003910 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004823 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003725 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003603 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006624 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011327 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005255 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004224 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006624 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004459 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003502 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003543 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003334 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004823 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011462 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006972 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005405 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004486 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005580 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004240 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006991 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003553 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003828 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003800 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003418 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004789 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011462 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006972 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014715 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004042 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003893 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003559 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003506 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006853 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004046 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007040 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005230 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003310 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003834 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.003270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3093 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1086 % / 0.5820 %
|
||
|
||
||T1||/||T2|| : 11.9912
|
||
|
||
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 | | -0.697144 |
|
||
| 7 3 | 1 1 | 73 | | 0.697144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003721 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003721 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003509 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004757 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006142 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005138 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004858 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003509 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004757 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006142 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005138 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004858 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009520 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004004 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008962 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010402 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006648 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | -0.003859 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.003954 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004288 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009863 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006709 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003841 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004369 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003516 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003982 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004744 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004667 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003514 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003514 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005441 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008962 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004074 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010402 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003697 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006648 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | 0.003859 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009863 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006709 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004369 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003516 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004744 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004667 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009520 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004004 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003954 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004288 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003841 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003982 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006500 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | 0.003902 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.004153 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003614 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011319 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005217 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004223 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006607 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003692 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003633 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003589 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004297 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003644 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004120 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.014506 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003895 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.004998 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005107 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003377 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.004165 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003521 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004386 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004879 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003458 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011264 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006870 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003541 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003720 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003521 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006500 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003902 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004297 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003644 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004153 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003614 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011319 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005217 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004223 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006607 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003633 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003589 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003692 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003541 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004998 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005107 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003377 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003521 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003458 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.004165 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004386 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004879 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011264 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006870 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004120 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014506 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003895 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003720 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003521 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005536 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005760 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003609 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007880 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005728 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005211 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006316 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004061 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005536 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005760 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003609 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005441 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007880 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004074 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003697 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005728 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005211 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006316 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.199308
|
||
|
||
|
||
Printed all double excitations greater than 0.003324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2231 % / 1.2069 %
|
||
|
||
||T1||/||T2|| : 8.3024
|
||
|
||
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 | | 0.865276 |
|
||
| 5 1 | 2 2 | 30 | | -0.451224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.033786 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.033786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198565
|
||
|
||
|
||
Printed all double excitations greater than 0.023917
|
||
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= 0.346717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.066280 1.803563
|
||
2 0.115260 3.136387
|
||
3 0.346810 9.437187
|
||
|
||
Converged root to diff. -0.000093 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.874624107541351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1612 % / 0.5072 %
|
||
|
||
||T1||/||T2|| : 12.1906
|
||
|
||
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 | | 0.693106 |
|
||
| 7 3 | 1 1 | 73 | | 0.693106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004141 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003339 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004141 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003339 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003839 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005095 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006138 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005512 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004902 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003839 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005095 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006138 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005512 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004902 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010683 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004536 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008645 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003316 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004208 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.003308 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004617 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003900 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004302 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003408 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003282 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003279 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003487 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003487 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003408 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003282 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003279 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003506 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008645 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006853 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003316 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004046 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004208 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007040 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005230 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003310 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003834 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003766 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010683 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004536 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003308 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004617 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003900 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004302 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007003 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003912 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004824 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003725 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004824 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003604 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011327 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005255 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004224 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006623 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011327 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006623 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003543 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004459 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003502 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003334 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004188 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003910 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014717 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004042 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005405 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004486 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005580 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004240 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003417 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.004790 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011462 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006972 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003553 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011462 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006972 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006991 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003828 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003800 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003893 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003559 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007003 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003912 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011327 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004188 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003910 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004824 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003725 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003604 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006623 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011327 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005255 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004224 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006623 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004459 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003502 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003543 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003334 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004824 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011462 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006972 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005405 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004486 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005580 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004240 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006991 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003553 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003828 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003800 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003417 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004790 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011462 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006972 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014717 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004042 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003893 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003559 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003506 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006853 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004046 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007040 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005230 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003310 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003834 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.003270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1086 % / 0.5822 %
|
||
|
||
||T1||/||T2|| : 11.9898
|
||
|
||
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 | | -0.697136 |
|
||
| 7 3 | 1 1 | 73 | | 0.697136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003723 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003723 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003512 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004761 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006145 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005141 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004860 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003512 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004761 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006145 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005141 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004860 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009514 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004000 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008989 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010425 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006666 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | -0.003867 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.003947 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004283 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009862 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006708 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003840 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004369 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003515 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003982 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004742 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004666 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003513 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003513 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005436 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008989 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004073 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010425 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003693 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006666 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | 0.003867 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009862 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006708 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004369 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003515 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004742 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004666 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009514 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004000 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003947 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004283 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003840 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003982 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006501 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | 0.003902 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.004153 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003614 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011319 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005217 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004224 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006608 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003692 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003633 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003588 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004297 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003643 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004109 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.014500 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003894 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005001 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005109 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003378 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.004165 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003522 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004378 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004875 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003458 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011263 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006870 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003542 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003721 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003521 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006501 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003902 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004297 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003643 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004153 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003614 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011319 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005217 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004224 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006608 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003633 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003588 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003692 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003542 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005001 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005109 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003378 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003522 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003458 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.004165 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004378 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004875 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011263 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006870 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004109 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014500 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003894 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003721 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003521 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005536 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005760 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003609 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007876 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005729 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005211 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006316 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004061 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005536 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005760 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003609 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005436 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007876 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004073 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003693 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005729 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005211 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006316 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.199308
|
||
|
||
|
||
Printed all double excitations greater than 0.003325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2230 % / 1.2065 %
|
||
|
||
||T1||/||T2|| : 8.3040
|
||
|
||
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 | | 0.865258 |
|
||
| 5 1 | 2 2 | 30 | | -0.451256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.033780 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.033780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198565
|
||
|
||
|
||
Printed all double excitations greater than 0.023912
|
||
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= 0.115260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068232 1.856681
|
||
2 0.120386 3.275877
|
||
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= 0.120386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068198 1.855762
|
||
2 0.120292 3.273305
|
||
|
||
Converged root to diff. 0.000095 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.101142606663288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1604 % / 0.5024 %
|
||
|
||
||T1||/||T2|| : 12.2423
|
||
|
||
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 | | 0.692818 |
|
||
| 7 3 | 1 1 | 73 | | 0.692818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004182 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003372 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004182 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003372 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003883 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005114 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006176 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005541 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004927 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003883 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005114 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006176 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005541 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004927 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010557 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004472 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008498 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003271 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004136 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004455 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003881 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004303 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003367 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003377 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003377 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003367 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003625 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008498 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006933 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003271 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004118 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004136 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006934 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005169 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003287 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003789 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003733 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010557 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004472 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004455 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003881 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004303 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006996 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003911 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004809 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003721 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004809 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003609 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011275 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005236 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004217 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006614 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011275 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006614 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003531 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004427 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003457 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003342 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004151 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003852 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014533 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004005 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005409 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004483 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005575 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004239 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.004712 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011416 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006962 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003541 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011416 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006962 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006960 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003823 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003793 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003893 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003557 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006996 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003911 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011275 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004151 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003852 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004809 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003721 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003609 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006614 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011275 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005236 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004217 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006614 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004427 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003457 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003531 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003342 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004809 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011416 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006962 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005409 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004483 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005575 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004239 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006960 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003541 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003823 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003793 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004712 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011416 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006962 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014533 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004005 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003893 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003557 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003625 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006933 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004118 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006934 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005169 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003287 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003789 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199336
|
||
|
||
|
||
Printed all double excitations greater than 0.003257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1067 % / 0.5867 %
|
||
|
||
||T1||/||T2|| : 11.9677
|
||
|
||
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 | | -0.696882 |
|
||
| 7 3 | 1 1 | 73 | | 0.696882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003766 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003766 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003603 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004813 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006210 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005191 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004909 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003603 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004813 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006210 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005191 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004909 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009383 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003926 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009768 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010982 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007119 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | -0.004022 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.003675 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004088 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009850 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006691 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003813 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004375 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003506 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003982 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004713 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004638 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003477 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003477 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005167 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009768 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003969 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010982 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003570 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007119 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | 0.004022 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009850 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006691 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004375 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003506 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004713 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004638 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009383 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003926 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003675 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004088 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003813 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003982 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006502 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | 0.003906 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.004132 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003622 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011274 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005212 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004226 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006603 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003689 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003624 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003543 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004289 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003616 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003766 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.014416 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003881 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005047 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005134 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003408 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.004181 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003537 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004096 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004817 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003454 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011216 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006862 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003540 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003724 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003521 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006502 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003906 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004289 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003616 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004132 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003622 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011274 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005212 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004226 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006603 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003624 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003543 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003689 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003540 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005047 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005134 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003408 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003537 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003454 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.004181 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004096 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004817 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011216 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006862 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003766 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014416 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003881 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003724 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003521 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005521 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005745 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003607 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007804 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005721 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005193 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006297 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004057 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005521 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005745 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003607 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005167 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007804 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003969 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003570 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005721 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005193 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006297 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199305
|
||
|
||
|
||
Printed all double excitations greater than 0.003331
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.068198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068569 1.865849
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.068569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068566 1.865786
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.152867978122146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1603 % / 0.5016 %
|
||
|
||
||T1||/||T2|| : 12.2510
|
||
|
||
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 | | 0.692768 |
|
||
| 7 3 | 1 1 | 73 | | 0.692768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004192 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003379 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004192 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003379 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003892 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005119 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006184 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005547 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004932 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003892 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005119 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006184 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005547 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004932 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010537 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004460 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008474 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003262 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004123 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004429 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003875 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004302 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003362 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003358 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003358 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003362 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003645 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008474 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006944 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003262 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004132 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004123 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006912 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005156 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003282 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003779 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003727 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010537 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004460 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004429 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003875 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004302 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006995 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003911 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004805 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003721 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004805 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003610 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011264 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005233 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004216 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006612 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011264 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006612 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003529 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004421 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003450 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003344 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004144 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003842 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014503 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003999 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005409 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004484 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005572 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004239 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.004698 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011406 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006960 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003539 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011406 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006960 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006954 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003822 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003793 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003894 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003555 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006995 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003911 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011264 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004144 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003842 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004805 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003721 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003610 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006612 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011264 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005233 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004216 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006612 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004421 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003450 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003529 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003344 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004805 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011406 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006960 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005409 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004484 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005572 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004239 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006954 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003539 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003822 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003793 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004698 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011406 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006960 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014503 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003999 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003894 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003555 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003645 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006944 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004132 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006912 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005156 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003282 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003779 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.003254
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.611455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1811768037 4.9300716154
|
||
2 0.3734233268 10.1613656188
|
||
3 0.5476861490 14.9032982273
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.040257555443930
|
||
@@ 6 2 -108.848011032335577
|
||
@@ 6 3 -108.673748210129617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1340 %
|
||
|
||
Double Excitation Contribution : 5.8660 %
|
||
|
||
||T1||/||T2|| : 4.0059
|
||
|
||
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 | | 0.962102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.059426 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058460 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.122722 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.071477 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.053943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194045
|
||
|
||
Printed all double excitations greater than 0.048440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2763 %
|
||
|
||
Double Excitation Contribution : 4.7237 %
|
||
|
||
||T1||/||T2|| : 4.4911
|
||
|
||
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 | | 0.893266 |
|
||
| 5 2 | 2 1 | 34 | | -0.360460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.046229 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.084496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195219
|
||
|
||
Printed all double excitations greater than 0.043468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.6459 %
|
||
|
||
Double Excitation Contribution : 65.3541 %
|
||
|
||
||T1||/||T2|| : 0.7281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.551174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.596996 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.233888 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.405059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
Printed all single excitations greater than 0.117722
|
||
|
||
Printed all double excitations greater than 0.161684
|
||
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= 0.547686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183072 4.981653
|
||
2 0.375701 10.223338
|
||
3 0.551019 14.993994
|
||
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= 0.551019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182979 4.979120
|
||
2 0.375588 10.220282
|
||
3 0.550853 14.989468
|
||
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= 0.550853
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182984 4.979242
|
||
2 0.375594 10.220429
|
||
3 0.550862 14.989719
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.670572289139344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1076 %
|
||
|
||
Double Excitation Contribution : 5.8924 %
|
||
|
||
||T1||/||T2|| : 3.9964
|
||
|
||
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 | | 0.961874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.059260 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058335 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.123496 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.072021 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.054072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194018
|
||
|
||
Printed all double excitations greater than 0.048548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2993 %
|
||
|
||
Double Excitation Contribution : 4.7007 %
|
||
|
||
||T1||/||T2|| : 4.5026
|
||
|
||
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 | | 0.892659 |
|
||
| 5 2 | 2 1 | 34 | | -0.361964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.046000 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.083598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.195243
|
||
|
||
Printed all double excitations greater than 0.043362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.2813 %
|
||
|
||
Double Excitation Contribution : 64.7187 %
|
||
|
||
||T1||/||T2|| : 0.7383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.556011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.593256 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.230641 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.404415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
Printed all single excitations greater than 0.118796
|
||
|
||
Printed all double excitations greater than 0.160896
|
||
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= 0.375594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187306 5.096842
|
||
2 0.380864 10.363838
|
||
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= 0.380864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187192 5.093748
|
||
2 0.380725 10.360047
|
||
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= 0.380725
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187195 5.093826
|
||
2 0.380728 10.360144
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.840706063962017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0621 %
|
||
|
||
Double Excitation Contribution : 5.9379 %
|
||
|
||
||T1||/||T2|| : 3.9801
|
||
|
||
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 | | 0.961423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058812 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058008 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125000 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073036 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.054316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.193971
|
||
|
||
Printed all double excitations greater than 0.048736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3527 %
|
||
|
||
Double Excitation Contribution : 4.6473 %
|
||
|
||
||T1||/||T2|| : 4.5296
|
||
|
||
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 | | 0.891268 |
|
||
| 5 2 | 2 1 | 34 | | -0.365409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.045440 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.081508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195297
|
||
|
||
Printed all double excitations greater than 0.043115
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190916 5.195097
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190856 5.193452
|
||
|
||
Converged root to diff. 0.000060 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.030578501770634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0452 %
|
||
|
||
Double Excitation Contribution : 5.9548 %
|
||
|
||
||T1||/||T2|| : 3.9741
|
||
|
||
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 | | 0.961144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058329 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.057660 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125900 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073605 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.054426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.193954
|
||
|
||
Printed all double excitations greater than 0.048805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.609595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1417073528 3.8560532236
|
||
2 0.3340033590 9.0886937288
|
||
3 0.5378685401 14.6361474978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.079727006302193
|
||
@@ 6 2 -108.887431000156482
|
||
@@ 6 3 -108.683565819091598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2308 % / 1.1072 %
|
||
|
||
||T1||/||T2|| : 8.5874
|
||
|
||
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 | | 0.982020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025356 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044423 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1445 % / 0.9345 %
|
||
|
||
||T1||/||T2|| : 9.5751
|
||
|
||
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 | | 0.888600 |
|
||
| 5 2 | 2 1 | 34 | | -0.405901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021760 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.031313 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.021980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198918
|
||
|
||
|
||
Printed all double excitations greater than 0.020775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5265 %
|
||
|
||
Double Excitation Contribution (+/-): 11.8172 % / 69.6562 %
|
||
|
||
||T1||/||T2|| : 0.4769
|
||
|
||
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 | | -0.144605 |
|
||
| 5 2 | 2 1 | 34 | | -0.092607 |
|
||
| 6 1 | 1 1 | 1 | | -0.373668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.552827 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.319249 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.559830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
|
||
Printed all single excitations greater than 0.086085
|
||
|
||
|
||
Printed all double excitations greater than 0.180525
|
||
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= 0.537869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143675 3.909599
|
||
2 0.336189 9.148178
|
||
3 0.542093 14.751102
|
||
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= 0.542093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143572 3.906780
|
||
2 0.336075 9.145079
|
||
3 0.541857 14.744692
|
||
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= 0.541857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143577 3.906937
|
||
2 0.336082 9.145252
|
||
3 0.541870 14.745033
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.679564336998126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2293 % / 1.1108 %
|
||
|
||
||T1||/||T2|| : 8.5802
|
||
|
||
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 | | 0.981873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025337 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044639 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198655
|
||
|
||
|
||
Printed all double excitations greater than 0.023153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1437 % / 0.9287 %
|
||
|
||
||T1||/||T2|| : 9.6046
|
||
|
||
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 | | 0.887725 |
|
||
| 5 2 | 2 1 | 34 | | -0.407584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021606 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030966 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.021859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198925
|
||
|
||
|
||
Printed all double excitations greater than 0.020711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1250 %
|
||
|
||
Double Excitation Contribution (+/-): 11.3483 % / 68.5267 %
|
||
|
||
||T1||/||T2|| : 0.5020
|
||
|
||
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 | | -0.145969 |
|
||
| 5 2 | 2 1 | 34 | | -0.098660 |
|
||
| 6 1 | 1 1 | 1 | | -0.392091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.542966 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.312784 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.560187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
|
||
Printed all single excitations greater than 0.089722
|
||
|
||
|
||
Printed all double excitations greater than 0.178746
|
||
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= 0.336082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148119 4.030520
|
||
2 0.341221 9.285109
|
||
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= 0.341221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148028 4.028043
|
||
2 0.341117 9.282278
|
||
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= 0.341117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148030 4.028093
|
||
2 0.341120 9.282336
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.880314790889344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2253 % / 1.1166 %
|
||
|
||
||T1||/||T2|| : 8.5745
|
||
|
||
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 | | 0.981541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025271 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.024296 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.045036 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198654
|
||
|
||
|
||
Printed all double excitations greater than 0.023168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1418 % / 0.9152 %
|
||
|
||
||T1||/||T2|| : 9.6747
|
||
|
||
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 | | 0.885649 |
|
||
| 5 2 | 2 1 | 34 | | -0.411518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021229 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030159 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.021553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020563
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151280 4.116542
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.151280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151235 4.115323
|
||
|
||
Converged root to diff. 0.000045 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.070199034579403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2219 % / 1.1173 %
|
||
|
||
||T1||/||T2|| : 8.5832
|
||
|
||
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 | | 0.981325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025203 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.025036 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.045183 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023145
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.611455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1811768037 4.9300716154
|
||
2 0.3734233268 10.1613656188
|
||
3 0.5476861490 14.9032982273
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.040257555443930
|
||
@@ 7 2 -108.848011032335549
|
||
@@ 7 3 -108.673748210129602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1340 %
|
||
|
||
Double Excitation Contribution : 5.8660 %
|
||
|
||
||T1||/||T2|| : 4.0059
|
||
|
||
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 | | 0.962102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.059426 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058460 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.071477 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.122722 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.053943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194045
|
||
|
||
Printed all double excitations greater than 0.048440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2763 %
|
||
|
||
Double Excitation Contribution : 4.7237 %
|
||
|
||
||T1||/||T2|| : 4.4911
|
||
|
||
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 | | 0.893266 |
|
||
| 5 3 | 2 1 | 42 | | -0.360460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.046229 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.084496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195219
|
||
|
||
Printed all double excitations greater than 0.043468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.6459 %
|
||
|
||
Double Excitation Contribution : 65.3541 %
|
||
|
||
||T1||/||T2|| : 0.7281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.551174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.233888 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.596996 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.405059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
Printed all single excitations greater than 0.117722
|
||
|
||
Printed all double excitations greater than 0.161684
|
||
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= 0.547686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183072 4.981653
|
||
2 0.375701 10.223338
|
||
3 0.551019 14.993994
|
||
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= 0.551019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182979 4.979120
|
||
2 0.375588 10.220282
|
||
3 0.550853 14.989468
|
||
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= 0.550853
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182984 4.979242
|
||
2 0.375594 10.220429
|
||
3 0.550862 14.989719
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.670572289139329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1076 %
|
||
|
||
Double Excitation Contribution : 5.8924 %
|
||
|
||
||T1||/||T2|| : 3.9964
|
||
|
||
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 | | 0.961874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.059260 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058335 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.072021 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.123496 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.054072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194018
|
||
|
||
Printed all double excitations greater than 0.048548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2993 %
|
||
|
||
Double Excitation Contribution : 4.7007 %
|
||
|
||
||T1||/||T2|| : 4.5026
|
||
|
||
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 | | 0.892659 |
|
||
| 5 3 | 2 1 | 42 | | -0.361964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.046000 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.083598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.195243
|
||
|
||
Printed all double excitations greater than 0.043362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.2813 %
|
||
|
||
Double Excitation Contribution : 64.7187 %
|
||
|
||
||T1||/||T2|| : 0.7383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.556011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.230641 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.593256 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.404415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
Printed all single excitations greater than 0.118796
|
||
|
||
Printed all double excitations greater than 0.160896
|
||
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= 0.375594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187306 5.096842
|
||
2 0.380864 10.363838
|
||
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= 0.380864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187192 5.093748
|
||
2 0.380725 10.360047
|
||
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= 0.380725
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187195 5.093826
|
||
2 0.380728 10.360144
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.840706063961989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0621 %
|
||
|
||
Double Excitation Contribution : 5.9379 %
|
||
|
||
||T1||/||T2|| : 3.9801
|
||
|
||
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 | | 0.961423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058812 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058008 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073036 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125000 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.054316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.193971
|
||
|
||
Printed all double excitations greater than 0.048736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3527 %
|
||
|
||
Double Excitation Contribution : 4.6473 %
|
||
|
||
||T1||/||T2|| : 4.5296
|
||
|
||
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 | | 0.891268 |
|
||
| 5 3 | 2 1 | 42 | | -0.365409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.045440 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.081508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195297
|
||
|
||
Printed all double excitations greater than 0.043115
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190916 5.195097
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190856 5.193452
|
||
|
||
Converged root to diff. 0.000060 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.030578501770634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0452 %
|
||
|
||
Double Excitation Contribution : 5.9548 %
|
||
|
||
||T1||/||T2|| : 3.9741
|
||
|
||
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 | | 0.961144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058329 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.057660 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073605 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125900 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.054426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.193954
|
||
|
||
Printed all double excitations greater than 0.048805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.609595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1417073528 3.8560532236
|
||
2 0.3340033590 9.0886937288
|
||
3 0.5378685401 14.6361474978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.079727006302193
|
||
@@ 7 2 -108.887431000156468
|
||
@@ 7 3 -108.683565819091598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2308 % / 1.1072 %
|
||
|
||
||T1||/||T2|| : 8.5874
|
||
|
||
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 | | 0.982020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025356 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044423 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1445 % / 0.9345 %
|
||
|
||
||T1||/||T2|| : 9.5751
|
||
|
||
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 | | 0.888600 |
|
||
| 5 3 | 2 1 | 42 | | -0.405901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021760 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.031313 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.021980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198918
|
||
|
||
|
||
Printed all double excitations greater than 0.020775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5265 %
|
||
|
||
Double Excitation Contribution (+/-): 11.8172 % / 69.6562 %
|
||
|
||
||T1||/||T2|| : 0.4769
|
||
|
||
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 | | -0.144605 |
|
||
| 5 3 | 2 1 | 42 | | -0.092607 |
|
||
| 7 1 | 1 1 | 1 | | -0.373668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.319249 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.552827 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.559830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
|
||
Printed all single excitations greater than 0.086085
|
||
|
||
|
||
Printed all double excitations greater than 0.180525
|
||
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= 0.537869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143675 3.909599
|
||
2 0.336189 9.148178
|
||
3 0.542093 14.751102
|
||
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= 0.542093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143572 3.906780
|
||
2 0.336075 9.145079
|
||
3 0.541857 14.744692
|
||
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= 0.541857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143577 3.906937
|
||
2 0.336082 9.145252
|
||
3 0.541870 14.745033
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.679564336998126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2293 % / 1.1108 %
|
||
|
||
||T1||/||T2|| : 8.5802
|
||
|
||
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 | | 0.981873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025337 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044639 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198655
|
||
|
||
|
||
Printed all double excitations greater than 0.023153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1437 % / 0.9287 %
|
||
|
||
||T1||/||T2|| : 9.6046
|
||
|
||
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 | | 0.887725 |
|
||
| 5 3 | 2 1 | 42 | | -0.407584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021606 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030966 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.021859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198925
|
||
|
||
|
||
Printed all double excitations greater than 0.020711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1250 %
|
||
|
||
Double Excitation Contribution (+/-): 11.3483 % / 68.5267 %
|
||
|
||
||T1||/||T2|| : 0.5020
|
||
|
||
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 | | -0.145969 |
|
||
| 5 3 | 2 1 | 42 | | -0.098660 |
|
||
| 7 1 | 1 1 | 1 | | -0.392091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.312784 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.542966 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.560187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
|
||
Printed all single excitations greater than 0.089722
|
||
|
||
|
||
Printed all double excitations greater than 0.178746
|
||
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= 0.336082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148119 4.030520
|
||
2 0.341221 9.285109
|
||
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= 0.341221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148028 4.028043
|
||
2 0.341117 9.282278
|
||
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= 0.341117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148030 4.028093
|
||
2 0.341120 9.282336
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.880314790889315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2253 % / 1.1166 %
|
||
|
||
||T1||/||T2|| : 8.5745
|
||
|
||
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 | | 0.981541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025271 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.045036 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.024296 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198654
|
||
|
||
|
||
Printed all double excitations greater than 0.023168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1418 % / 0.9152 %
|
||
|
||
||T1||/||T2|| : 9.6747
|
||
|
||
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 | | 0.885649 |
|
||
| 5 3 | 2 1 | 42 | | -0.411518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021229 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030159 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.021553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020563
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151280 4.116542
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.151280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151235 4.115323
|
||
|
||
Converged root to diff. 0.000045 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.070199034579403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2219 % / 1.1173 %
|
||
|
||
||T1||/||T2|| : 8.5832
|
||
|
||
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 | | 0.981325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025203 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.045183 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.025036 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023145
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.705884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1350107447 3.6738292469
|
||
2 0.1562563900 4.2519526634
|
||
3 0.6661161829 18.1259433807
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.086423614429336
|
||
@@ 8 2 -109.065177969148706
|
||
@@ 8 3 -108.555318176268912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4905 %
|
||
|
||
Double Excitation Contribution : 2.5095 %
|
||
|
||
||T1||/||T2|| : 6.2328
|
||
|
||
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 | | 0.693587 |
|
||
| 7 2 | 1 1 | 17 | | -0.693587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006417 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006417 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.007965 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.007965 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009712 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008773 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008077 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009712 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008773 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008077 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011274 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006941 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.020537 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.010073 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010041 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011008 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009640 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007239 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.016097 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016240 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011101 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011008 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012333 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008093 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011014 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007257 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.020537 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.010073 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010041 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011008 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012333 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008093 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009640 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007239 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011014 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007257 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011274 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006941 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.016097 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016240 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011101 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011008 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012725 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007706 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021823 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008543 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012855 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021823 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012855 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006663 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007636 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008543 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008045 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008045 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.006832 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.006832 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022448 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022448 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013753 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013753 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007194 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007319 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012725 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007706 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008543 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008543 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021823 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012855 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021823 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012855 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006663 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007636 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022448 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008045 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.006832 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008045 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.006832 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022448 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013753 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013753 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007194 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007319 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011274 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006941 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011008 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008771 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014844 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008789 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.006571 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011008 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.012384 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010304 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012333 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.006491 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007079 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007599 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007724 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008093 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.012214 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013469 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011274 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006941 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011008 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.012214 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008789 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013469 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008771 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011008 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.012384 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010304 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012333 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.006491 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007079 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007599 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008093 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014844 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007724 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.006571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.197475
|
||
|
||
Printed all double excitations greater than 0.006337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0635 %
|
||
|
||
Double Excitation Contribution : 3.9365 %
|
||
|
||
||T1||/||T2|| : 4.9399
|
||
|
||
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 | | 0.689485 |
|
||
| 7 2 | 1 1 | 17 | | 0.689485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.047494 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.068364 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.047494 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.068364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196024
|
||
|
||
Printed all double excitations greater than 0.039681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.5472 %
|
||
|
||
Double Excitation Contribution : 21.4528 %
|
||
|
||
||T1||/||T2|| : 1.9135
|
||
|
||
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 | | 0.619851 |
|
||
| 7 2 | 2 1 | 18 | | 0.619855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.124584 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.118937 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.124583 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.118937 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.099950 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.099950 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.174291 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.109208 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.109207 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.174291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.177254
|
||
|
||
Printed all double excitations greater than 0.092634
|
||
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= 0.666116
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137748 3.748319
|
||
2 0.158838 4.322209
|
||
3 0.667573 18.165587
|
||
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= 0.667573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137653 3.745735
|
||
2 0.158749 4.319775
|
||
3 0.667525 18.164276
|
||
|
||
Converged root to diff. 0.000048 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.553909463079862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4669 %
|
||
|
||
Double Excitation Contribution : 2.5331 %
|
||
|
||
||T1||/||T2|| : 6.2030
|
||
|
||
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 | | 0.693419 |
|
||
| 7 2 | 1 1 | 17 | | -0.693419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006438 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006438 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008025 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008025 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009771 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008818 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008129 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009771 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008818 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008129 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011279 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006943 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.021158 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.010517 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010369 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010989 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009693 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007264 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.016595 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016635 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011392 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010989 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012337 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008094 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011094 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007286 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.021158 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.010517 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010369 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010989 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012337 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008094 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009693 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007264 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011094 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007286 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011279 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006943 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.016595 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016635 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011392 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010989 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012735 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007711 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021829 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008552 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012861 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021829 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012861 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006666 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007602 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008552 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008086 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008086 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.006869 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.006869 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022453 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022453 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013759 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013759 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007204 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007324 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012735 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007711 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008552 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008552 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021829 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012861 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021829 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012861 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006666 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007602 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022453 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008086 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.006869 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008086 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.006869 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022453 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013759 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013759 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007204 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007324 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011279 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006943 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010989 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.006508 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008766 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014884 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008788 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.006581 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010989 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.012116 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010127 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012337 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.006469 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007061 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007593 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007731 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008094 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.012626 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013484 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011279 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006943 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010989 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.012626 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008788 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013484 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008766 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010989 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.012116 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010127 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012337 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.006469 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007061 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007593 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008094 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.006508 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014884 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007731 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.006581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.197451
|
||
|
||
Printed all double excitations greater than 0.006366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0377 %
|
||
|
||
Double Excitation Contribution : 3.9623 %
|
||
|
||
||T1||/||T2|| : 4.9232
|
||
|
||
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 | | 0.689313 |
|
||
| 7 2 | 1 1 | 17 | | 0.689313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.047371 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.068209 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.047371 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.068209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.195998
|
||
|
||
Printed all double excitations greater than 0.039811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.7559 %
|
||
|
||
Double Excitation Contribution : 21.2441 %
|
||
|
||
||T1||/||T2|| : 1.9254
|
||
|
||
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 | | 0.620594 |
|
||
| 7 2 | 2 1 | 18 | | 0.620597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.124435 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.118587 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.124434 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.118587 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.098592 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.098593 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.173415 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.108459 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.108459 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.173415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.177489
|
||
|
||
Printed all double excitations greater than 0.092183
|
||
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= 0.158749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159884 4.350667
|
||
2 0.180147 4.902060
|
||
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= 0.180147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159248 4.333350
|
||
2 0.179525 4.885121
|
||
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= 0.179525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159266 4.333836
|
||
2 0.179542 4.885598
|
||
|
||
Converged root to diff. -0.000018 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.041891929089346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2558 %
|
||
|
||
Double Excitation Contribution : 2.7442 %
|
||
|
||
||T1||/||T2|| : 5.9532
|
||
|
||
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 | | 0.691940 |
|
||
| 7 2 | 1 1 | 17 | | -0.691940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006656 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006656 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008521 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008521 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010281 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.009222 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008558 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010281 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.009222 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008558 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011285 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006948 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025982 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013837 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012899 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010853 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010068 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007443 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020341 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019564 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013609 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010853 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012333 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008084 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011719 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007516 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025982 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013837 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012899 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010853 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012333 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008084 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010068 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007443 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011719 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007516 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011285 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006948 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020341 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019564 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013609 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010853 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012800 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007749 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021820 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008586 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012894 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021820 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012894 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006647 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007314 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008586 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008347 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008347 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.007127 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.007127 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022433 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022433 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013788 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013788 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007242 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007362 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012800 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007749 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008586 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008586 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021820 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012894 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021820 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012894 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006647 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007314 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022433 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008347 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.007127 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008347 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.007127 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022433 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013788 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013788 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007242 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007362 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011285 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006948 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010853 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010035 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009988 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008693 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015127 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008766 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010853 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.009891 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.008615 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012333 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006874 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007528 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007779 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008084 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.015715 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013475 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011285 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006948 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010853 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.015715 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008766 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013475 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008693 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010853 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.009891 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.008615 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012333 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006874 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007528 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008084 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010035 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009988 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015127 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.197237
|
||
|
||
Printed all double excitations greater than 0.006626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8218 %
|
||
|
||
Double Excitation Contribution : 4.1782 %
|
||
|
||
||T1||/||T2|| : 4.7889
|
||
|
||
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 | | 0.687830 |
|
||
| 7 2 | 1 1 | 17 | | 0.687830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.046025 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.066506 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.046025 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.066506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195777
|
||
|
||
Printed all double excitations greater than 0.040881
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159869 4.350262
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159852 4.349801
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.061582094125967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2500 %
|
||
|
||
Double Excitation Contribution : 2.7500 %
|
||
|
||
||T1||/||T2|| : 5.9467
|
||
|
||
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 | | 0.691899 |
|
||
| 7 2 | 1 1 | 17 | | -0.691899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006661 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006661 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008537 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008537 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010296 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.009233 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008569 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010296 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.009233 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008569 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011284 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006947 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.026092 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013926 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012968 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010850 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010073 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007446 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020430 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019642 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013668 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010850 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012332 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008083 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011729 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007521 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.026092 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013926 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012968 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010850 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012332 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008083 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010073 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007446 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011729 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007521 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011284 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006947 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020430 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019642 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013668 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010850 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012801 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007750 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021817 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008587 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012894 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021817 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012894 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006645 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007310 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008587 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008350 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008350 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.007132 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.007132 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022431 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022431 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013788 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013788 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007246 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007361 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012801 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007750 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008587 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008587 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021817 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012894 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021817 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012894 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006645 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007310 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022431 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008350 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.007132 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008350 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.007132 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022431 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013788 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013788 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007246 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007361 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011284 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006947 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006683 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010850 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010166 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010084 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008690 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015126 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008765 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010850 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.009834 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.008573 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012332 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006869 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007526 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007780 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008083 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.015800 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013470 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011284 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006947 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010850 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.015800 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006683 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008765 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013470 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008690 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010850 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.009834 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.008573 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012332 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006869 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007526 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008083 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010166 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010084 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015126 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.197231
|
||
|
||
Printed all double excitations greater than 0.006633
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.706619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1025454708 2.7904042057
|
||
2 0.1316790237 3.5831685070
|
||
3 0.6165450684 16.7770447386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.118888888315340
|
||
@@ 8 2 -109.089755335417337
|
||
@@ 8 3 -108.604889290758280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1133 % / 0.5686 %
|
||
|
||
||T1||/||T2|| : 12.0685
|
||
|
||
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 | | 0.697732 |
|
||
| 7 2 | 1 1 | 17 | | 0.697732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003625 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003625 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004611 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004611 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005977 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005010 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004732 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005977 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005010 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004732 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004521 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004406 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005667 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003869 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012110 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006877 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006301 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004521 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004406 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005667 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003869 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006089 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012110 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004317 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006877 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003965 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006301 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006483 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003890 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011382 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004290 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003680 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003584 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006607 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005214 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004213 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003689 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003639 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003682 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004180 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004954 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014600 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003902 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004864 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004104 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005034 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003467 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003537 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.005042 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.004971 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005238 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003458 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011332 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006876 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003708 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003511 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006483 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003890 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003584 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004180 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005214 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004213 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011382 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006607 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003639 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003682 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003689 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004290 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003680 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011332 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004864 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005034 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004104 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003467 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003458 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.005042 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004971 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003537 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005238 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006876 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004954 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014600 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003902 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003708 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003511 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005553 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005775 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003608 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007247 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004316 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003403 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005753 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004629 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004744 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006339 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003315 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003586 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003885 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003973 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004066 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005657 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.003455 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003987 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005553 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005775 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003608 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003965 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005753 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005657 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003455 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004316 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003987 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004629 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004744 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006339 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003315 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003586 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003885 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004066 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006089 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004317 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007247 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003973 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.003303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8308 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1321 % / 1.0371 %
|
||
|
||
||T1||/||T2|| : 9.1940
|
||
|
||
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 | | -0.697781 |
|
||
| 7 2 | 1 1 | 17 | | 0.697781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.025155 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.034897 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.025155 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.034897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7917 % / 96.4315 %
|
||
|
||
||T1||/||T2|| : 0.1690
|
||
|
||
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 | | 0.044216 |
|
||
| 6 3 | 2 1 | 34 | | -0.053342 |
|
||
| 7 2 | 2 1 | 18 | | -0.053342 |
|
||
| 8 1 | 1 2 | 9 | | -0.129575 |
|
||
| 8 1 | 2 2 | 10 | | 0.046123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.673064 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.673064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.033327
|
||
|
||
|
||
Printed all double excitations greater than 0.197204
|
||
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= 0.616545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106551 2.899411
|
||
2 0.135952 3.699450
|
||
3 0.621342 16.907564
|
||
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= 0.621342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106361 2.894222
|
||
2 0.135746 3.693844
|
||
3 0.621097 16.900913
|
||
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= 0.621097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106370 2.894483
|
||
2 0.135756 3.694121
|
||
3 0.621109 16.901242
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.600325137708111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1119 % / 0.5728 %
|
||
|
||
||T1||/||T2|| : 12.0439
|
||
|
||
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 | | 0.697557 |
|
||
| 7 2 | 1 1 | 17 | | 0.697557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003652 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003652 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.003346 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004656 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.003346 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004656 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006026 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005047 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004770 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006026 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005047 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004770 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004852 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004660 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003471 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005687 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003877 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012377 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007094 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006460 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004852 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004660 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003471 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005687 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003877 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005892 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012377 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004242 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007094 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003888 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006460 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006490 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003894 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011368 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004295 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003673 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003593 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006608 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005216 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004217 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003691 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003640 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003655 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004173 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004701 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014581 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003903 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004906 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004127 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005055 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.003320 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003486 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003539 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004846 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.004946 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005232 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003459 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011316 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006876 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003713 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003515 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006490 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003894 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003593 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004173 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005216 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004217 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011368 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006608 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003640 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003655 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003691 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004295 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003673 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011316 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004906 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005055 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.003320 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004127 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003486 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003459 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004846 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004946 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003539 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005232 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006876 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004701 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014581 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003903 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003713 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003515 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005550 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005774 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003609 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007233 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004299 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003399 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005745 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004425 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004609 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006335 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003566 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003873 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003977 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004065 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005286 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.003715 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003982 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005550 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005774 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003609 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003888 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005745 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005286 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003715 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004299 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003982 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004425 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004609 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006335 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003566 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003873 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004065 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005892 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004242 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007233 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003977 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199314
|
||
|
||
|
||
Printed all double excitations greater than 0.003310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1307 % / 1.0376 %
|
||
|
||
||T1||/||T2|| : 9.1975
|
||
|
||
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 | | -0.697630 |
|
||
| 7 2 | 1 1 | 17 | | 0.697630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.024863 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.034661 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.024863 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.034661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7860 % / 96.3253 %
|
||
|
||
||T1||/||T2|| : 0.1725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.045278 |
|
||
| 6 3 | 2 1 | 34 | | -0.055929 |
|
||
| 7 2 | 2 1 | 18 | | -0.055929 |
|
||
| 8 1 | 1 2 | 9 | | -0.131193 |
|
||
| 8 1 | 2 2 | 10 | | 0.046318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672429 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.033992
|
||
|
||
|
||
Printed all double excitations greater than 0.197090
|
||
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= 0.135756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119993 3.265187
|
||
2 0.150685 4.100341
|
||
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= 0.150685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119701 3.257233
|
||
2 0.150354 4.091328
|
||
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= 0.150354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119707 3.257406
|
||
2 0.150360 4.091517
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.071073879488878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1069 % / 0.5861 %
|
||
|
||
||T1||/||T2|| : 11.9705
|
||
|
||
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 | | 0.696914 |
|
||
| 7 2 | 1 1 | 17 | | 0.696914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003761 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003761 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.003591 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004803 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.003591 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004803 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006202 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005182 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004903 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006202 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005182 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004903 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005908 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005466 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004039 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005723 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003893 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013170 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007764 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006957 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005908 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005466 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004039 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005723 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003893 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005195 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013170 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003980 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007764 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003587 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006957 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006502 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003905 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011280 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004291 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003620 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003621 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006604 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005213 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004225 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003690 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003626 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003547 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004134 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003808 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014432 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003884 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005040 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004181 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005130 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.003404 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003537 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003540 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004129 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.004826 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005195 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003455 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011222 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006863 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003722 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003521 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006502 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003905 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003621 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004134 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005213 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004225 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011280 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006604 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003626 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003547 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003690 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004291 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003620 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011222 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005040 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005130 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.003404 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004181 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003537 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003455 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004129 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004826 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003540 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005195 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006863 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.003808 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014432 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003884 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003722 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003521 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005523 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005748 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003607 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004321 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004043 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007134 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004223 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003360 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005722 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.003704 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004111 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006300 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003482 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003817 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003982 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004057 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004048 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004539 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003930 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005523 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005748 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003607 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003587 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005722 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004048 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004539 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004223 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003930 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.003704 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004111 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006300 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003482 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003817 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004057 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005195 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004321 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003980 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004043 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007134 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003982 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199306
|
||
|
||
|
||
Printed all double excitations greater than 0.003330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1259 % / 1.0333 %
|
||
|
||
||T1||/||T2|| : 9.2344
|
||
|
||
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 | | -0.697089 |
|
||
| 7 2 | 1 1 | 17 | | 0.697089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.023641 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.033610 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.023641 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.033610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198838
|
||
|
||
|
||
Printed all double excitations greater than 0.021532
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.119707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120303 3.273621
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120292 3.273321
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.101142006408111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1067 % / 0.5866 %
|
||
|
||
||T1||/||T2|| : 11.9679
|
||
|
||
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 | | 0.696887 |
|
||
| 7 2 | 1 1 | 17 | | 0.696887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003766 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003766 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.003601 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004811 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.003601 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004811 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006209 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005190 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004908 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006209 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005190 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004908 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005947 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005502 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004062 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005722 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003892 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013197 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007792 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006977 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005947 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005502 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004062 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005722 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003892 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005168 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013197 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003971 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007792 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003572 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006977 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006502 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003906 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011275 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004289 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003617 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003622 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006603 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005212 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004226 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003689 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003624 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003544 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004133 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003771 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014421 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003881 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005046 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004181 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005134 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.003408 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003537 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003540 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004101 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.004820 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005193 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003455 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011217 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006862 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003723 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003521 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006502 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003906 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003622 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004133 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005212 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004226 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011275 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006603 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003624 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003544 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003689 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004289 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003617 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011217 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005046 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005134 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.003408 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004181 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003537 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003455 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004101 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004820 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003540 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005193 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006862 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.003771 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014421 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003881 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003723 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003521 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005521 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005746 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003607 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004367 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004076 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007125 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004219 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003356 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005721 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.003677 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004090 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006298 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003478 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003815 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003982 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004057 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.003999 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004572 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003925 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005521 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005746 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003607 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003572 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005721 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.003999 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004572 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004219 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003925 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.003677 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004090 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006298 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003478 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003815 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004057 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005168 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004367 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003971 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004076 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007125 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003982 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199305
|
||
|
||
|
||
Printed all double excitations greater than 0.003331
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.6816630468
|
||
Total MP2 energy: -109.2601292080
|
||
Total CC2 energy: -109.2988736948
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5409285 | 14.71941 | 118720.075 | 92.37 |
|
||
| ^1Ag | 2 | 0.6379114 | 17.35845 | 140005.361 | 86.20 |
|
||
| ^1Ag | 3 | 0.6390407 | 17.38918 | 140253.219 | 91.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5196929 | 14.14156 | 114059.398 | 97.21 |
|
||
| ^3Ag | 2 | 0.5944557 | 16.17596 | 130467.947 | 96.30 |
|
||
| ^3Ag | 3 | 0.6325459 | 17.21245 | 138827.779 | 97.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4539686 | 12.35312 | 99634.599 | 81.04 |
|
||
| ^1B3u | 2 | 0.5711649 | 15.54219 | 125356.196 | 95.59 |
|
||
| ^1B3u | 3 | 0.6269591 | 17.06042 | 137601.614 | 92.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3899607 | 10.61137 | 85586.480 | 95.88 |
|
||
| ^3B3u | 2 | 0.5536304 | 15.06505 | 121507.834 | 98.64 |
|
||
| ^3B3u | 3 | 0.6181352 | 16.82031 | 135664.989 | 96.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4539686 | 12.35312 | 99634.599 | 81.04 |
|
||
| ^1B2u | 2 | 0.5711649 | 15.54219 | 125356.196 | 95.59 |
|
||
| ^1B2u | 3 | 0.6269591 | 17.06042 | 137601.614 | 92.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3899607 | 10.61137 | 85586.480 | 95.88 |
|
||
| ^3B2u | 2 | 0.5536304 | 15.06505 | 121507.834 | 98.64 |
|
||
| ^3B2u | 3 | 0.6181352 | 16.82031 | 135664.989 | 96.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6390403 | 17.38917 | 140253.127 | 87.48 |
|
||
| ^1B1g | 2 | 0.6460148 | 17.57896 | 141783.856 | 88.62 |
|
||
| ^1B1g | 3 | 0.9162799 | 24.93324 | 201100.195 | 20.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6378078 | 17.35563 | 139982.639 | 96.98 |
|
||
| ^3B1g | 2 | 0.6456174 | 17.56814 | 141696.644 | 96.41 |
|
||
| ^3B1g | 3 | 0.9175397 | 24.96752 | 201376.682 | 51.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2692442 | 7.32651 | 59092.272 | 96.91 |
|
||
| ^1B1u | 2 | 0.3639715 | 9.90417 | 79882.512 | 96.05 |
|
||
| ^1B1u | 3 | 0.5159300 | 14.03917 | 113233.550 | 93.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1549974 | 4.21769 | 34017.992 | 99.31 |
|
||
| ^3B1u | 2 | 0.2000693 | 5.44416 | 43910.126 | 99.27 |
|
||
| ^3B1u | 3 | 0.3926687 | 10.68506 | 86180.820 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2349802 | 6.39414 | 51572.194 | 93.77 |
|
||
| ^1B2g | 2 | 0.4676841 | 12.72633 | 102644.805 | 97.15 |
|
||
| ^1B2g | 3 | 0.6528588 | 17.76519 | 143285.952 | 93.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2004498 | 5.45452 | 43993.643 | 98.29 |
|
||
| ^3B2g | 2 | 0.4240367 | 11.53863 | 93065.294 | 99.22 |
|
||
| ^3B2g | 3 | 0.6450484 | 17.55266 | 141571.766 | 97.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2349802 | 6.39414 | 51572.194 | 93.77 |
|
||
| ^1B3g | 2 | 0.4676841 | 12.72633 | 102644.805 | 97.15 |
|
||
| ^1B3g | 3 | 0.6528588 | 17.76519 | 143285.952 | 93.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2004498 | 5.45452 | 43993.643 | 98.29 |
|
||
| ^3B3g | 2 | 0.4240367 | 11.53863 | 93065.294 | 99.22 |
|
||
| ^3B3g | 3 | 0.6450484 | 17.55266 | 141571.766 | 97.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2407795 | 6.55194 | 52844.992 | 97.42 |
|
||
| ^1Au | 2 | 0.2692443 | 7.32651 | 59092.292 | 96.91 |
|
||
| ^1Au | 3 | 0.7530024 | 20.49024 | 165264.913 | 93.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2000682 | 5.44413 | 43909.897 | 99.27 |
|
||
| ^3Au | 2 | 0.2381769 | 6.48112 | 52273.792 | 99.05 |
|
||
| ^3Au | 3 | 0.7496399 | 20.39874 | 164526.940 | 98.21 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7579452260
|
||
2 ^1Ag -108.6609623284
|
||
3 ^1Ag -108.6598330021
|
||
1 ^3Ag -108.7791808329
|
||
2 ^3Ag -108.7044179848
|
||
3 ^3Ag -108.6663277870
|
||
1 ^1B3u -108.8449050527
|
||
2 ^1B3u -108.7277088336
|
||
3 ^1B3u -108.6719146046
|
||
1 ^3B3u -108.9089129959
|
||
2 ^3B3u -108.7452432641
|
||
3 ^3B3u -108.6807385177
|
||
1 ^1B2u -108.8449050527
|
||
2 ^1B2u -108.7277088336
|
||
3 ^1B2u -108.6719146046
|
||
1 ^3B2u -108.9089129959
|
||
2 ^3B2u -108.7452432641
|
||
3 ^3B2u -108.6807385177
|
||
1 ^1B1g -108.6598334214
|
||
2 ^1B1g -108.6528589053
|
||
3 ^1B1g -108.3825937797
|
||
1 ^3B1g -108.6610658543
|
||
2 ^3B1g -108.6532562762
|
||
3 ^3B1g -108.3813340117
|
||
1 ^1B1u -109.0296294909
|
||
2 ^1B1u -108.9349021862
|
||
3 ^1B1u -108.7829436729
|
||
1 ^3B1u -109.1438763152
|
||
2 ^3B1u -109.0988044376
|
||
3 ^3B1u -108.9062049814
|
||
1 ^1B2g -109.0638934849
|
||
2 ^1B2g -108.8311895456
|
||
3 ^1B2g -108.6460148562
|
||
1 ^3B2g -109.0984239049
|
||
2 ^3B2g -108.8748370128
|
||
3 ^3B2g -108.6538252620
|
||
1 ^1B3g -109.0638934849
|
||
2 ^1B3g -108.8311895456
|
||
3 ^1B3g -108.6460148562
|
||
1 ^3B3g -109.0984239049
|
||
2 ^3B3g -108.8748370128
|
||
3 ^3B3g -108.6538252620
|
||
1 ^1Au -109.0580941917
|
||
2 ^1Au -109.0296294008
|
||
3 ^1Au -108.5458713377
|
||
1 ^3Au -109.0988054811
|
||
2 ^3Au -109.0606967731
|
||
3 ^3Au -108.5492337890
|
||
|
||
|
||
Total SCF energy: -108.6816630468
|
||
Total RSTAR energy: -109.2988736948
|
||
Total CCSD energy: -109.1709641159
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3186074 | 8.66975 | 69926.246 | 1.34 |
|
||
| ^1Ag | 2 | 0.4520130 | 12.29990 | 99205.392 | 14.57 |
|
||
| ^1Ag | 3 | 0.4579236 | 12.46074 | 100502.622 | 0.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5067515 | 13.78941 | 111219.091 | 22.17 |
|
||
| ^3Ag | 2 | 0.5272358 | 14.34682 | 115714.877 | 98.27 |
|
||
| ^3Ag | 3 | 0.5655666 | 15.38985 | 124127.517 | 60.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3921004 | 10.66960 | 86056.093 | 36.85 |
|
||
| ^1B3u | 2 | 0.4998450 | 13.60148 | 109703.304 | 34.51 |
|
||
| ^1B3u | 3 | 0.5239538 | 14.25751 | 114994.569 | 45.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3716719 | 10.11371 | 81572.558 | 90.54 |
|
||
| ^3B3u | 2 | 0.3859863 | 10.50322 | 84714.210 | 7.58 |
|
||
| ^3B3u | 3 | 0.4499086 | 12.24264 | 98743.526 | 31.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3921004 | 10.66960 | 86056.093 | 36.85 |
|
||
| ^1B2u | 2 | 0.4998450 | 13.60148 | 109703.304 | 34.51 |
|
||
| ^1B2u | 3 | 0.5239538 | 14.25751 | 114994.569 | 45.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3716719 | 10.11371 | 81572.558 | 90.54 |
|
||
| ^3B2u | 2 | 0.3859863 | 10.50322 | 84714.210 | 7.58 |
|
||
| ^3B2u | 3 | 0.4499086 | 12.24264 | 98743.526 | 31.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3791620 | 10.31752 | 83216.430 | 0.03 |
|
||
| ^1B1g | 2 | 0.4520129 | 12.29990 | 99205.368 | 8.48 |
|
||
| ^1B1g | 3 | 0.4579235 | 12.46073 | 100502.580 | 0.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3173184 | 8.63467 | 69643.334 | 0.34 |
|
||
| ^3B1g | 2 | 0.3766760 | 10.24988 | 82670.830 | 1.42 |
|
||
| ^3B1g | 3 | 0.4743263 | 12.90708 | 104102.599 | 20.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1983487 | 5.39734 | 43532.518 | 95.22 |
|
||
| ^1B1u | 2 | 0.3279622 | 8.92431 | 71979.391 | 95.51 |
|
||
| ^1B1u | 3 | 0.5456285 | 14.84731 | 119751.606 | 94.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0618270 | 1.68240 | 13569.450 | 99.41 |
|
||
| ^3B1u | 2 | 0.1250211 | 3.40200 | 27438.956 | 99.29 |
|
||
| ^3B1u | 3 | 0.3543863 | 9.64334 | 77778.805 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2002871 | 5.45009 | 43957.927 | 94.52 |
|
||
| ^1B2g | 2 | 0.4012239 | 10.91786 | 88058.458 | 95.90 |
|
||
| ^1B2g | 3 | 0.6114546 | 16.63853 | 134198.774 | 80.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1572995 | 4.28034 | 34523.245 | 98.77 |
|
||
| ^3B2g | 2 | 0.3546880 | 9.65155 | 77845.023 | 99.06 |
|
||
| ^3B2g | 3 | 0.6095946 | 16.58791 | 133790.558 | 97.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2002871 | 5.45009 | 43957.927 | 94.52 |
|
||
| ^1B3g | 2 | 0.4012239 | 10.91786 | 88058.458 | 95.90 |
|
||
| ^1B3g | 3 | 0.6114546 | 16.63853 | 134198.774 | 80.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1572995 | 4.28034 | 34523.245 | 98.77 |
|
||
| ^3B3g | 2 | 0.3546880 | 9.65155 | 77845.023 | 99.06 |
|
||
| ^3B3g | 3 | 0.6095946 | 16.58791 | 133790.558 | 97.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1760012 | 4.78924 | 38627.788 | 96.69 |
|
||
| ^1Au | 2 | 0.1983490 | 5.39735 | 43532.580 | 95.22 |
|
||
| ^1Au | 3 | 0.7058842 | 19.20809 | 154923.682 | 86.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1250205 | 3.40198 | 27438.835 | 99.29 |
|
||
| ^3Au | 2 | 0.1631184 | 4.43868 | 35800.349 | 98.87 |
|
||
| ^3Au | 3 | 0.7066194 | 19.22809 | 155085.026 | 96.50 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8523566912
|
||
2 ^1Ag -108.7189510878
|
||
3 ^1Ag -108.7130404702
|
||
1 ^3Ag -108.6642126444
|
||
2 ^3Ag -108.6437283379
|
||
3 ^3Ag -108.6053975282
|
||
1 ^1B3u -108.7788637020
|
||
2 ^1B3u -108.6711190789
|
||
3 ^1B3u -108.6470103047
|
||
1 ^3B3u -108.7992921925
|
||
2 ^3B3u -108.7849777716
|
||
3 ^3B3u -108.7210555037
|
||
1 ^1B2u -108.7788637020
|
||
2 ^1B2u -108.6711190789
|
||
3 ^1B2u -108.6470103047
|
||
1 ^3B2u -108.7992921925
|
||
2 ^3B2u -108.7849777716
|
||
3 ^3B2u -108.7210555037
|
||
1 ^1B1g -108.7918021585
|
||
2 ^1B1g -108.7189511975
|
||
3 ^1B1g -108.7130406638
|
||
1 ^3B1g -108.8536457370
|
||
2 ^3B1g -108.7942880958
|
||
3 ^3B1g -108.6966377718
|
||
1 ^1B1u -108.9726153686
|
||
2 ^1B1u -108.8430018752
|
||
3 ^1B1u -108.6253356473
|
||
1 ^3B1u -109.1091371514
|
||
2 ^3B1u -109.0459430305
|
||
3 ^3B1u -108.8165778014
|
||
1 ^1B2g -108.9706770608
|
||
2 ^1B2g -108.7697402573
|
||
3 ^1B2g -108.5595095073
|
||
1 ^3B2g -109.0136646359
|
||
2 ^3B2g -108.8162760916
|
||
3 ^3B2g -108.5613694761
|
||
1 ^1B3g -108.9706770608
|
||
2 ^1B3g -108.7697402573
|
||
3 ^1B3g -108.5595095073
|
||
1 ^3B3g -109.0136646359
|
||
2 ^3B3g -108.8162760916
|
||
3 ^3B3g -108.5613694761
|
||
1 ^1Au -108.9949629608
|
||
2 ^1Au -108.9726150853
|
||
3 ^1Au -108.4650798744
|
||
1 ^3Au -109.0459435853
|
||
2 ^3Au -109.0078457226
|
||
3 ^3Au -108.4643447367
|
||
|
||
|
||
Total SCF energy: -108.6816630468
|
||
Total RSTAR energy: -109.1709641159
|
||
Total CC3 energy: -109.2214343591
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2470229 | 6.72184 | 54215.263 | 0.93 |
|
||
| ^1Ag | 2 | 0.3723981 | 10.13347 | 81731.944 | 0.56 |
|
||
| ^1Ag | 3 | 0.3834694 | 10.43473 | 84161.805 | 5.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.2495342 | 6.79017 | 54766.435 | 0.29 |
|
||
| ^3Ag | 2 | 0.4137862 | 11.25969 | 90815.568 | 3.37 |
|
||
| ^3Ag | 3 | 0.5068882 | 13.79313 | 111249.109 | 97.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3155304 | 8.58602 | 69250.914 | 13.29 |
|
||
| ^1B3u | 2 | 0.4143225 | 11.27429 | 90933.274 | 3.69 |
|
||
| ^1B3u | 3 | 0.4756794 | 12.94390 | 104399.571 | 64.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2930860 | 7.97528 | 64324.936 | 3.70 |
|
||
| ^3B3u | 2 | 0.3220040 | 8.76218 | 70671.714 | 40.34 |
|
||
| ^3B3u | 3 | 0.3844328 | 10.46095 | 84373.247 | 54.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3155304 | 8.58602 | 69250.914 | 13.29 |
|
||
| ^1B2u | 2 | 0.4143225 | 11.27429 | 90933.274 | 3.69 |
|
||
| ^1B2u | 3 | 0.4756794 | 12.94390 | 104399.571 | 64.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2930860 | 7.97528 | 64324.936 | 3.70 |
|
||
| ^3B2u | 2 | 0.3220040 | 8.76218 | 70671.714 | 40.34 |
|
||
| ^3B2u | 3 | 0.3844328 | 10.46095 | 84373.247 | 54.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3139097 | 8.54192 | 68895.216 | 0.03 |
|
||
| ^1B1g | 2 | 0.3723970 | 10.13344 | 81731.690 | 0.30 |
|
||
| ^1B1g | 3 | 0.3834648 | 10.43461 | 84160.805 | 2.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2495335 | 6.79015 | 54766.264 | 0.29 |
|
||
| ^3B1g | 2 | 0.3005584 | 8.17861 | 65964.943 | 0.92 |
|
||
| ^3B1g | 3 | 0.3956351 | 10.76578 | 86831.871 | 5.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1795444 | 4.88565 | 39405.436 | 95.82 |
|
||
| ^1B1u | 2 | 0.2608532 | 7.09818 | 57250.661 | 96.22 |
|
||
| ^1B1u | 3 | 0.4832714 | 13.15048 | 106065.803 | 92.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0685664 | 1.86579 | 15048.581 | 99.34 |
|
||
| ^3B1u | 2 | 0.1202918 | 3.27331 | 26400.988 | 99.31 |
|
||
| ^3B1u | 3 | 0.3468103 | 9.43719 | 76116.051 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1908559 | 5.19345 | 41888.019 | 94.05 |
|
||
| ^1B2g | 2 | 0.3807283 | 10.36014 | 83560.201 | 95.35 |
|
||
| ^1B2g | 3 | 0.5508621 | 14.98972 | 120900.249 | 35.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1512353 | 4.11532 | 33192.317 | 98.66 |
|
||
| ^3B2g | 2 | 0.3411196 | 9.28234 | 74867.091 | 98.94 |
|
||
| ^3B2g | 3 | 0.5418700 | 14.74503 | 118926.722 | 20.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1908559 | 5.19345 | 41888.019 | 94.05 |
|
||
| ^1B3g | 2 | 0.3807283 | 10.36014 | 83560.201 | 95.35 |
|
||
| ^1B3g | 3 | 0.5508621 | 14.98972 | 120900.249 | 35.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1512353 | 4.11532 | 33192.317 | 98.66 |
|
||
| ^3B3g | 2 | 0.3411196 | 9.28234 | 74867.091 | 98.94 |
|
||
| ^3B3g | 3 | 0.5418700 | 14.74503 | 118926.722 | 20.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1598523 | 4.34980 | 35083.517 | 97.25 |
|
||
| ^1Au | 2 | 0.1795424 | 4.88560 | 39405.008 | 95.82 |
|
||
| ^1Au | 3 | 0.6675249 | 18.16428 | 146504.779 | 78.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1202924 | 3.27332 | 26401.120 | 99.31 |
|
||
| ^3Au | 2 | 0.1503605 | 4.09152 | 33000.311 | 98.84 |
|
||
| ^3Au | 3 | 0.6211092 | 16.90124 | 136317.716 | 2.89 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9744114419
|
||
2 ^1Ag -108.8490362176
|
||
3 ^1Ag -108.8379649585
|
||
1 ^3Ag -108.9719001205
|
||
2 ^3Ag -108.8076481832
|
||
3 ^3Ag -108.7145461173
|
||
1 ^1B3u -108.9059039768
|
||
2 ^1B3u -108.8071118731
|
||
3 ^1B3u -108.7457549101
|
||
1 ^3B3u -108.9283483820
|
||
2 ^3B3u -108.8994303332
|
||
3 ^3B3u -108.8370015550
|
||
1 ^1B2u -108.9059039768
|
||
2 ^1B2u -108.8071118731
|
||
3 ^1B2u -108.7457549101
|
||
1 ^3B2u -108.9283483820
|
||
2 ^3B2u -108.8994303332
|
||
3 ^3B2u -108.8370015550
|
||
1 ^1B1g -108.9075246559
|
||
2 ^1B1g -108.8490373764
|
||
3 ^1B1g -108.8379695115
|
||
1 ^3B1g -108.9719008958
|
||
2 ^3B1g -108.9208759616
|
||
3 ^3B1g -108.8257992422
|
||
1 ^1B1u -109.0418899810
|
||
2 ^1B1u -108.9605811514
|
||
3 ^1B1u -108.7381629957
|
||
1 ^3B1u -109.1528679781
|
||
2 ^3B1u -109.1011426067
|
||
3 ^3B1u -108.8746241075
|
||
1 ^1B2g -109.0305785018
|
||
2 ^1B2g -108.8407060640
|
||
3 ^1B2g -108.6705722891
|
||
1 ^3B2g -109.0701990346
|
||
2 ^3B2g -108.8803147909
|
||
3 ^3B2g -108.6795643370
|
||
1 ^1B3g -109.0305785018
|
||
2 ^1B3g -108.8407060640
|
||
3 ^1B3g -108.6705722891
|
||
1 ^3B3g -109.0701990346
|
||
2 ^3B3g -108.8803147909
|
||
3 ^3B3g -108.6795643370
|
||
1 ^1Au -109.0615820941
|
||
2 ^1Au -109.0418919291
|
||
3 ^1Au -108.5539094631
|
||
1 ^3Au -109.1011420064
|
||
2 ^3Au -109.0710738795
|
||
3 ^3Au -108.6003251377
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 67929.368 17063.474
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 14:09:45 2020
|
||
Host name : nazare054.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 18 hours 52 minutes 13 seconds
|
||
Total wall time used in DALTON: 4 hours 44 minutes 24 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 14:09:45 2020
|
||
Host name : nazare054.cluster
|