19046 lines
882 KiB
Plaintext
19046 lines
882 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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|
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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
|
||
the code or for the correctness of the results.
|
||
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 23:43:39 2020
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Host name : nazare080.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 2.700
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.35000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
||
| 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 1.3500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
|
||
|
||
|
||
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: 1.428778 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.428778
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 14.292993 0.000000 1.000000 0.000000
|
||
IC 14.292993 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 35358.51 MHz ( 1.179433 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 18.148148148148 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 2.40 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
|
||
-15.673981 -1.238035 -0.527111
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.597090
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.597090
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.675137 -0.850721 -0.312615
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.420310
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.420310
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:43:40 2020
|
||
Host name : nazare080.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 0.20 seconds
|
||
WALL time used in FORMSUP is 0.20 seconds
|
||
@ 1 -108.604312620 2.02D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.013262
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.762857210 3.51D-01 -1.59D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009854
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.768852872 7.90D-02 -6.00D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011625
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.769426464 1.66D-02 -5.74D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011009
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.769455485 3.46D-03 -2.90D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011139
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.769456895 4.92D-04 -1.41D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011106
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.769456919 4.65D-05 -2.42D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011109
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.769456919 7.63D-06 -2.35D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011109
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.769456919 8.92D-07 -7.13D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.769456918929 8.92D-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 -15.77492569 -1.26711818 -0.59299068 0.26882974 0.40697617
|
||
0.77316056 1.12744913 1.25905411 1.61037875 2.45009554
|
||
2.86733651 2.93065616 2.96550423 3.22776058 4.10466038
|
||
6.45607556 6.65868223 7.08343149 7.10109470 8.77926066
|
||
8.81457107 8.87348455 9.36291730
|
||
|
||
2 B3u -0.50608025 0.37452258 0.92549334 1.36267123 2.51050260
|
||
2.51943722 3.14156314 3.35300590 6.86118227 6.86890121
|
||
8.62771445 8.70772563 9.06547779 9.46709530 10.83810212
|
||
25.85898362
|
||
|
||
3 B2u -0.50608025 0.37452258 0.92549334 1.36267123 2.51050260
|
||
2.51943722 3.14156314 3.35300590 6.86118227 6.86890121
|
||
8.62771445 8.70772563 9.06547779 9.46709530 10.83810212
|
||
25.85898362
|
||
|
||
4 B1g 0.77316056 2.45009554 2.93065616 6.65868223 7.08343149
|
||
8.77926066 8.87348455 10.52702269
|
||
|
||
5 B1u -15.77399507 -0.87517925 0.25468064 0.44889789 0.58836122
|
||
1.06056422 1.22237512 1.42543405 2.79655881 2.86206326
|
||
3.05604988 3.12355537 3.31729280 4.69703933 5.21786589
|
||
6.85774316 7.16281580 7.72666179 8.13682465 8.92101168
|
||
9.12592108 9.34366954
|
||
|
||
6 B2g 0.02290844 0.47156146 1.34331533 1.58004633 2.80254626
|
||
3.13923182 3.32830756 4.19063226 7.44614470 8.44417641
|
||
8.61468989 8.82615067 9.23649154 10.59947184 14.29331683
|
||
26.09788917
|
||
|
||
7 B3g 0.02290844 0.47156146 1.34331533 1.58004633 2.80254626
|
||
3.13923182 3.32830756 4.19063226 7.44614470 8.44417641
|
||
8.61468989 8.82615067 9.23649154 10.59947184 14.29331683
|
||
26.09788917
|
||
|
||
8 Au 1.06056422 3.05604988 3.31729280 7.16281580 8.13682465
|
||
9.12592108 9.34366954 11.18479882
|
||
|
||
E(LUMO) : 0.02290844 au (symmetry 6)
|
||
- E(HOMO) : -0.50608025 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.52898868 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.557 0.292
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.769456918929
|
||
@ Nuclear repulsion: 18.148148148148
|
||
@ Electronic energy: -126.917605067077
|
||
|
||
@ Final gradient norm: 0.000000892471
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:43:40 2020
|
||
Host name : nazare080.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7088 -0.0074 0.0035 0.0906 -0.0096 -0.0000 0.2187
|
||
2 N :s 0.0056 0.6371 0.2245 0.0892 -0.0261 -0.0000 1.2916
|
||
3 N :s 0.0013 0.0070 -0.0148 -0.7872 0.1439 0.0000 -1.9425
|
||
4 N :s -0.0057 -0.0249 0.0214 -0.2333 0.0995 -0.0000 1.5203
|
||
5 N :s -0.0028 -0.0775 0.1500 3.2154 -0.3114 -0.0000 3.7720
|
||
6 N :pz -0.0096 -0.1884 0.6751 -0.1186 -0.2075 -0.0000 0.0274
|
||
7 N :pz 0.0053 0.0006 -0.0097 0.1137 0.8314 -0.0000 -0.3743
|
||
8 N :pz 0.0054 0.0225 -0.0212 -0.5410 -3.6069 0.0000 1.5442
|
||
9 N :pz 0.0023 0.0325 -0.0426 0.1612 1.6294 -0.0000 -0.6385
|
||
10 N :dxx -0.0006 0.0010 0.0011 -0.0303 0.0041 0.0796 -0.0801
|
||
11 N :dyy -0.0006 0.0010 0.0011 -0.0303 0.0041 -0.0796 -0.0801
|
||
12 N :dzz -0.0009 0.0035 -0.0020 -0.0297 0.0029 0.0000 -0.0387
|
||
13 N :dxx 0.0015 -0.0057 0.0010 -0.0505 -0.0069 -0.3553 -0.0894
|
||
14 N :dyy 0.0015 -0.0057 0.0010 -0.0505 -0.0069 0.3553 -0.0894
|
||
15 N :dzz 0.0029 0.0050 -0.0134 -0.0679 0.0615 -0.0000 -0.2623
|
||
16 N :dxx 0.0004 -0.0008 -0.0079 -0.5842 0.1370 0.3504 -1.3518
|
||
17 N :dyy 0.0004 -0.0008 -0.0079 -0.5842 0.1370 -0.3504 -1.3518
|
||
18 N :dzz 0.0004 0.0103 -0.0209 -0.5936 0.0846 0.0000 -0.9749
|
||
19 N :fxxz -0.0003 -0.0001 0.0001 0.0039 0.0229 -0.0010 -0.0078
|
||
20 N :fyyz -0.0003 -0.0001 0.0001 0.0039 0.0229 0.0010 -0.0078
|
||
21 N :fzzz -0.0002 -0.0009 0.0009 0.0037 0.0181 -0.0000 -0.0059
|
||
22 N :fxxz -0.0002 0.0003 -0.0017 0.0509 0.3885 -0.0011 -0.1697
|
||
23 N :fyyz -0.0002 0.0003 -0.0017 0.0509 0.3885 0.0011 -0.1697
|
||
24 N :fzzz -0.0003 -0.0029 0.0012 0.0592 0.3902 -0.0000 -0.1697
|
||
25 N :g500 -0.0001 0.0004 -0.0000 -0.0091 0.0019 0.0337 -0.0255
|
||
26 N :g500 -0.0003 0.0009 -0.0001 -0.0181 0.0038 0.0000 -0.0510
|
||
27 N :g500 -0.0005 0.0007 0.0003 -0.0173 0.0043 0.0334 -0.0404
|
||
28 N :g500 -0.0001 0.0004 -0.0000 -0.0091 0.0019 -0.0337 -0.0255
|
||
29 N :g500 -0.0005 0.0007 0.0003 -0.0173 0.0043 -0.0334 -0.0404
|
||
30 N :g500 -0.0003 0.0007 -0.0002 -0.0082 -0.0006 0.0000 -0.0105
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.0901 -0.0439 -0.0000 0.0938 0.0000 0.4044
|
||
2 N :s -0.5823 -0.2560 -0.0000 0.4438 0.0000 0.8824
|
||
3 N :s 0.7031 0.5896 0.0000 -1.0003 -0.0000 -5.1812
|
||
4 N :s -1.3855 -1.9636 -0.0000 0.8743 0.0000 8.4033
|
||
5 N :s -0.6016 0.1717 -0.0000 1.2292 0.0000 2.8262
|
||
6 N :pz -0.4143 0.5074 -0.0000 -0.4244 0.0000 0.0193
|
||
7 N :pz -1.4839 2.2587 -0.0000 -0.3169 0.0000 -0.0582
|
||
8 N :pz 6.5126 -8.5442 0.0000 1.8993 -0.0000 -0.0435
|
||
9 N :pz -1.3125 0.3629 -0.0000 -0.4851 0.0000 0.0533
|
||
10 N :dxx -0.0003 -0.0182 0.0504 -0.0781 -0.1830 -0.1562
|
||
11 N :dyy -0.0003 -0.0182 -0.0504 -0.0781 0.1830 -0.1562
|
||
12 N :dzz 0.0729 0.0744 0.0000 0.0486 -0.0000 -0.1707
|
||
13 N :dxx 0.1560 0.1961 -0.3167 0.3681 1.2687 -0.4426
|
||
14 N :dyy 0.1560 0.1961 0.3167 0.3681 -1.2687 -0.4426
|
||
15 N :dzz -0.1651 -0.2028 -0.0000 -0.9423 0.0000 -0.3115
|
||
16 N :dxx 0.0833 -0.0738 0.1192 -0.6648 -0.2707 -1.3228
|
||
17 N :dyy 0.0833 -0.0738 -0.1192 -0.6648 0.2707 -1.3228
|
||
18 N :dzz 0.8503 0.7606 0.0000 0.1023 -0.0000 -1.5536
|
||
19 N :fxxz -0.0405 0.0508 -0.0310 -0.0129 -0.0080 0.0056
|
||
20 N :fyyz -0.0405 0.0508 0.0310 -0.0129 0.0080 0.0056
|
||
21 N :fzzz -0.0309 0.0476 -0.0000 0.0026 0.0000 0.0051
|
||
22 N :fxxz -0.6817 1.0102 0.3175 -0.2096 0.0729 -0.0333
|
||
23 N :fyyz -0.6817 1.0102 -0.3175 -0.2096 -0.0729 -0.0333
|
||
24 N :fzzz -0.7124 1.0258 -0.0000 -0.1733 0.0000 0.0415
|
||
25 N :g500 -0.0008 -0.0070 0.0234 -0.0314 -0.0884 -0.0500
|
||
26 N :g500 -0.0015 -0.0139 0.0000 -0.0628 -0.0000 -0.1000
|
||
27 N :g500 0.0156 0.0210 0.0236 -0.0193 -0.0824 -0.1055
|
||
28 N :g500 -0.0008 -0.0070 -0.0234 -0.0314 0.0884 -0.0500
|
||
29 N :g500 0.0156 0.0210 -0.0236 -0.0193 0.0824 -0.1055
|
||
30 N :g500 0.0246 0.0249 0.0000 0.0272 -0.0000 -0.0568
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6178 -0.3326 -0.1612 -0.7893 0.2428 0.0000 -0.7203
|
||
2 N :px -0.0025 0.8088 0.2072 -2.3199 -0.1763 0.0000 2.0829
|
||
3 N :px -0.0312 -3.5174 -0.9343 9.4907 0.8158 -0.0000 -9.1379
|
||
4 N :px 0.0259 1.1780 0.1689 -0.8023 -0.1668 0.0000 0.8132
|
||
5 N :dxz -0.0045 0.0179 -0.1415 -0.0053 -0.2507 0.0000 -0.0513
|
||
6 N :dxz -0.0084 -0.0686 0.5939 0.0398 1.7123 -0.0000 0.4188
|
||
7 N :dxz -0.0300 0.0456 -0.7001 0.0802 -0.4672 -0.0000 -0.1359
|
||
8 N :fxxx 0.0004 0.0221 0.0042 -0.0570 -0.0141 0.0158 0.0768
|
||
9 N :fxyy 0.0004 0.0221 0.0042 -0.0570 -0.0141 -0.0473 0.0768
|
||
10 N :fxzz 0.0012 0.0195 0.0087 -0.0528 0.0079 -0.0000 0.0802
|
||
11 N :fxxx 0.0026 0.3797 0.0962 -1.0663 -0.0719 -0.1459 1.3328
|
||
12 N :fxyy 0.0026 0.3797 0.0962 -1.0663 -0.0719 0.4378 1.3328
|
||
13 N :fxzz 0.0076 0.3789 0.0785 -1.0782 -0.3774 0.0000 1.2627
|
||
14 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 0.0022 -0.0271
|
||
15 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 -0.0065 -0.0271
|
||
16 N :g500 -0.0013 0.0085 -0.0573 -0.0049 -0.1241 0.0000 -0.0218
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px -0.0044 0.0000 -0.4158 -4.0947
|
||
2 N :px 0.2410 -0.0000 -0.0641 0.5815
|
||
3 N :px -0.8494 -0.0000 1.2243 5.2608
|
||
4 N :px 0.0143 -0.0000 0.0215 0.8289
|
||
5 N :dxz 0.2174 0.0000 -0.2725 0.2584
|
||
6 N :dxz -1.6334 -0.0000 1.6125 -1.0082
|
||
7 N :dxz 0.5060 0.0000 -0.1821 0.0826
|
||
8 N :fxxx -0.0009 -0.0032 -0.0407 0.1581
|
||
9 N :fxyy -0.0009 0.0095 -0.0407 0.1581
|
||
10 N :fxzz 0.0395 -0.0000 0.1494 0.0279
|
||
11 N :fxxx 0.2426 -0.0080 -0.1298 -0.5284
|
||
12 N :fxyy 0.2426 0.0240 -0.1298 -0.5284
|
||
13 N :fxzz -0.2340 0.0000 -0.2053 -0.4584
|
||
14 N :g500 0.1059 -0.1408 -0.0194 0.1018
|
||
15 N :g500 0.1059 0.4224 -0.0194 0.1018
|
||
16 N :g500 0.0795 0.0000 -0.3468 0.1040
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6178 -0.3326 -0.1612 -0.7893 0.2428 0.0000 -0.7203
|
||
2 N :py -0.0025 0.8088 0.2072 -2.3199 -0.1763 0.0000 2.0829
|
||
3 N :py -0.0312 -3.5174 -0.9343 9.4907 0.8158 -0.0000 -9.1379
|
||
4 N :py 0.0259 1.1780 0.1689 -0.8023 -0.1668 0.0000 0.8132
|
||
5 N :dyz -0.0045 0.0179 -0.1415 -0.0053 -0.2507 0.0000 -0.0513
|
||
6 N :dyz -0.0084 -0.0686 0.5939 0.0398 1.7123 -0.0000 0.4188
|
||
7 N :dyz -0.0300 0.0456 -0.7001 0.0802 -0.4672 -0.0000 -0.1359
|
||
8 N :fxxy 0.0004 0.0221 0.0042 -0.0570 -0.0141 -0.0473 0.0768
|
||
9 N :fyyy 0.0004 0.0221 0.0042 -0.0570 -0.0141 0.0158 0.0768
|
||
10 N :fyzz 0.0012 0.0195 0.0087 -0.0528 0.0079 0.0000 0.0802
|
||
11 N :fxxy 0.0026 0.3797 0.0962 -1.0663 -0.0719 0.4378 1.3328
|
||
12 N :fyyy 0.0026 0.3797 0.0962 -1.0663 -0.0719 -0.1459 1.3328
|
||
13 N :fyzz 0.0076 0.3789 0.0785 -1.0782 -0.3774 0.0000 1.2627
|
||
14 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 -0.0065 -0.0271
|
||
15 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 0.0022 -0.0271
|
||
16 N :g500 -0.0013 0.0085 -0.0573 -0.0049 -0.1241 0.0000 -0.0218
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py -0.0044 0.0000 -0.4158 -4.0947
|
||
2 N :py 0.2410 -0.0000 -0.0641 0.5815
|
||
3 N :py -0.8494 -0.0000 1.2243 5.2608
|
||
4 N :py 0.0143 -0.0000 0.0215 0.8289
|
||
5 N :dyz 0.2174 0.0000 -0.2725 0.2584
|
||
6 N :dyz -1.6334 -0.0000 1.6125 -1.0082
|
||
7 N :dyz 0.5060 0.0000 -0.1821 0.0826
|
||
8 N :fxxy -0.0009 0.0095 -0.0407 0.1581
|
||
9 N :fyyy -0.0009 -0.0032 -0.0407 0.1581
|
||
10 N :fyzz 0.0395 -0.0000 0.1494 0.0279
|
||
11 N :fxxy 0.2426 0.0240 -0.1298 -0.5284
|
||
12 N :fyyy 0.2426 -0.0080 -0.1298 -0.5284
|
||
13 N :fyzz -0.2340 0.0000 -0.2053 -0.4584
|
||
14 N :g500 0.1059 0.4224 -0.0194 0.1018
|
||
15 N :g500 0.1059 -0.1408 -0.0194 0.1018
|
||
16 N :g500 0.0795 0.0000 -0.3468 0.1040
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1592 0.1009 -0.3659 -0.1642 0.0000 1.0024 2.2503
|
||
2 N :dxy -0.7107 -0.6333 2.5373 0.5778 -0.0000 -3.6772 -8.3332
|
||
3 N :dxy 0.7009 0.2385 -0.5414 -0.0280 0.0000 0.3138 0.6333
|
||
4 N :fxyz -0.0020 -0.0620 -0.0161 -0.0533 -0.0000 -0.7552 0.3410
|
||
5 N :fxyz -0.0022 0.6350 0.1458 0.1011 0.0000 0.3016 -0.1577
|
||
6 N :g500 0.0673 0.0469 -0.1767 -0.1365 0.2036 0.3701 0.8306
|
||
7 N :g500 0.0673 0.0469 -0.1767 -0.1365 -0.2036 0.3701 0.8306
|
||
8 N :g500 0.0668 0.0471 -0.1647 0.3661 0.0000 0.3750 0.8914
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.3097
|
||
2 N :dxy 13.9894
|
||
3 N :dxy -0.7424
|
||
5 N :fxyz 0.0190
|
||
6 N :g500 -1.5494
|
||
7 N :g500 -1.5494
|
||
8 N :g500 -1.5672
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7088 -0.0026 0.0335 -0.0729 0.0634 -0.0000 -0.1642
|
||
2 N :s 0.0052 0.6890 -0.2014 -0.4210 -0.0376 -0.0000 -0.8876
|
||
3 N :s 0.0014 0.0117 -0.0936 0.5587 -1.1214 0.0000 0.8590
|
||
4 N :s -0.0044 0.0149 -0.3682 0.9369 -1.2405 0.0000 1.1198
|
||
5 N :s -0.0032 -0.0072 -2.1221 -4.4473 14.4600 -0.0000 -0.3675
|
||
6 N :pz -0.0093 0.2333 0.2750 0.6798 0.3661 -0.0000 -0.6907
|
||
7 N :pz 0.0062 -0.0028 0.0924 -0.0208 -0.1906 -0.0000 -0.0591
|
||
8 N :pz 0.0011 -0.0227 -0.1414 -0.0173 0.3817 0.0000 -0.9162
|
||
9 N :pz 0.0022 -0.0202 2.2026 0.2755 -5.2695 0.0000 -1.4507
|
||
10 N :dxx -0.0006 0.0023 -0.0085 0.0187 -0.0334 0.0809 0.0351
|
||
11 N :dyy -0.0006 0.0023 -0.0085 0.0187 -0.0334 -0.0809 0.0351
|
||
12 N :dzz -0.0009 0.0017 -0.0215 0.0329 -0.0055 0.0000 0.0900
|
||
13 N :dxx 0.0014 -0.0014 -0.0261 0.0442 -0.0509 -0.3620 0.1158
|
||
14 N :dyy 0.0014 -0.0014 -0.0261 0.0442 -0.0509 0.3620 0.1158
|
||
15 N :dzz 0.0033 -0.0070 0.0713 0.0084 -0.1808 -0.0000 -0.1706
|
||
16 N :dxx 0.0005 0.0047 -0.0473 0.5022 -1.1559 0.4770 0.5959
|
||
17 N :dyy 0.0005 0.0047 -0.0473 0.5022 -1.1559 -0.4770 0.5959
|
||
18 N :dzz 0.0011 0.0017 -0.4248 0.8067 -0.4272 0.0000 2.0349
|
||
22 N :fxxz 0.0002 0.0011 0.0445 -0.0174 -0.0651 0.0011 -0.0440
|
||
23 N :fyyz 0.0002 0.0011 0.0445 -0.0174 -0.0651 -0.0011 -0.0440
|
||
24 N :fzzz 0.0000 0.0012 0.0950 -0.0497 -0.1658 -0.0000 -0.2031
|
||
25 N :g500 -0.0001 0.0004 -0.0003 0.0052 -0.0133 0.0329 0.0059
|
||
26 N :g500 -0.0003 0.0009 -0.0006 0.0105 -0.0265 0.0000 0.0118
|
||
27 N :g500 -0.0004 0.0010 -0.0080 0.0151 -0.0144 0.0338 0.0361
|
||
28 N :g500 -0.0001 0.0004 -0.0003 0.0052 -0.0133 -0.0329 0.0059
|
||
29 N :g500 -0.0004 0.0010 -0.0080 0.0151 -0.0144 -0.0338 0.0361
|
||
30 N :g500 -0.0003 0.0006 -0.0119 0.0124 0.0063 0.0000 0.0445
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1745 0.0572 -0.0286 0.0000 0.3978
|
||
2 N :s -1.1029 0.2756 -0.1074 0.0000 0.9178
|
||
3 N :s 2.6041 -0.0761 -2.3236 0.0000 -6.2034
|
||
4 N :s -1.6989 -3.8642 4.3497 -0.0000 8.8528
|
||
5 N :s -14.9724 -1.6484 7.7048 0.0000 9.4114
|
||
6 N :pz 0.2830 -0.4498 0.4525 0.0000 -0.1782
|
||
7 N :pz 0.0644 -4.5217 -1.3590 -0.0000 0.3511
|
||
8 N :pz 0.9442 20.2483 3.2547 0.0000 -2.4252
|
||
9 N :pz 4.4111 1.2022 -3.0768 -0.0000 -1.7973
|
||
10 N :dxx 0.0743 0.0001 -0.0232 -0.1526 -0.1690
|
||
11 N :dyy 0.0743 0.0001 -0.0232 0.1526 -0.1690
|
||
12 N :dzz 0.0117 -0.0931 0.0716 -0.0000 -0.1607
|
||
13 N :dxx 0.1365 -0.1155 -0.0066 1.1497 -0.4250
|
||
14 N :dyy 0.1365 -0.1155 -0.0066 -1.1497 -0.4250
|
||
15 N :dzz 0.4046 0.5253 -0.7910 0.0000 -0.5690
|
||
16 N :dxx 2.1178 -0.3121 -1.1904 -0.3552 -2.1904
|
||
17 N :dyy 2.1178 -0.3121 -1.1904 0.3552 -2.1904
|
||
18 N :dzz 0.3715 -2.9039 0.6401 -0.0000 -1.3798
|
||
19 N :fxxz 0.0036 -0.0973 -0.0514 0.0020 0.0175
|
||
20 N :fyyz 0.0036 -0.0973 -0.0514 -0.0020 0.0175
|
||
21 N :fzzz -0.0065 -0.0856 -0.0199 -0.0000 0.0176
|
||
22 N :fxxz -0.0045 -1.6155 -0.5504 -0.0314 0.2579
|
||
23 N :fyyz -0.0045 -1.6155 -0.5504 0.0314 0.2579
|
||
24 N :fzzz 0.1763 -1.7351 -1.1951 0.0000 0.1561
|
||
25 N :g500 0.0295 0.0054 -0.0262 -0.0712 -0.0593
|
||
26 N :g500 0.0591 0.0108 -0.0524 -0.0000 -0.1187
|
||
27 N :g500 0.0331 -0.0205 0.0062 -0.0775 -0.1141
|
||
28 N :g500 0.0295 0.0054 -0.0262 0.0712 -0.0593
|
||
29 N :g500 0.0331 -0.0205 0.0062 0.0775 -0.1141
|
||
30 N :g500 -0.0110 -0.0603 0.0702 -0.0000 -0.0453
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6701 -0.4262 0.4944 -0.5526 -0.0000 0.4260 0.5910
|
||
2 N :px 0.0681 0.9143 1.0326 -2.7461 0.0000 -1.2522 -2.5310
|
||
3 N :px -0.3259 -3.9559 -4.2335 11.2193 -0.0000 5.4886 10.8475
|
||
4 N :px 0.3366 2.0379 1.3728 -0.7770 0.0000 -1.1575 -0.6131
|
||
5 N :dxz 0.0001 -0.0142 -0.1186 -0.0761 -0.0000 0.1395 -0.0965
|
||
6 N :dxz 0.0150 0.0811 0.5356 0.3700 0.0000 -1.3197 0.9634
|
||
7 N :dxz 0.0085 -0.0950 -1.4435 -1.1968 0.0000 1.2319 -1.3457
|
||
8 N :fxxx 0.0024 0.0232 0.0281 -0.0595 0.0155 -0.0538 -0.0705
|
||
9 N :fxyy 0.0024 0.0232 0.0281 -0.0595 -0.0465 -0.0538 -0.0705
|
||
10 N :fxzz 0.0014 0.0224 0.0137 -0.0688 -0.0000 -0.0204 -0.1069
|
||
11 N :fxxx 0.0361 0.4165 0.4746 -1.2159 -0.1587 -0.7756 -1.4744
|
||
12 N :fxyy 0.0361 0.4165 0.4746 -1.2159 0.4761 -0.7756 -1.4744
|
||
13 N :fxzz 0.0347 0.4357 0.5755 -1.1859 0.0000 -1.1436 -1.0288
|
||
14 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 -0.0018 0.0562 -0.0367
|
||
15 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 0.0054 0.0562 -0.0367
|
||
16 N :g500 -0.0006 -0.0087 -0.0535 -0.0305 -0.0000 0.0898 -0.0580
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.1608 0.0000 -0.2115
|
||
2 N :px 0.6204 -0.0000 0.1665
|
||
3 N :px -2.7356 0.0000 -0.3087
|
||
4 N :px -0.2435 -0.0000 -0.3045
|
||
5 N :dxz 0.0492 0.0000 0.9380
|
||
6 N :dxz 0.2868 -0.0000 -2.5750
|
||
7 N :dxz 1.3237 -0.0000 1.0275
|
||
8 N :fxxx -0.0068 0.0128 0.0019
|
||
9 N :fxyy -0.0068 -0.0383 0.0019
|
||
10 N :fxzz 0.0711 0.0000 0.0174
|
||
11 N :fxxx 0.3650 0.0046 0.0479
|
||
12 N :fxyy 0.3650 -0.0138 0.0479
|
||
13 N :fxzz -0.7279 -0.0000 -0.3906
|
||
14 N :g500 0.0281 -0.1477 0.0886
|
||
15 N :g500 0.0281 0.4432 0.0886
|
||
16 N :g500 0.0148 0.0000 0.4818
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6701 -0.4262 0.4944 -0.5526 -0.0000 0.4260 0.5910
|
||
2 N :py 0.0681 0.9143 1.0326 -2.7461 0.0000 -1.2522 -2.5310
|
||
3 N :py -0.3259 -3.9559 -4.2335 11.2193 -0.0000 5.4886 10.8475
|
||
4 N :py 0.3366 2.0379 1.3728 -0.7770 0.0000 -1.1575 -0.6131
|
||
5 N :dyz 0.0001 -0.0142 -0.1186 -0.0761 -0.0000 0.1395 -0.0965
|
||
6 N :dyz 0.0150 0.0811 0.5356 0.3700 0.0000 -1.3197 0.9634
|
||
7 N :dyz 0.0085 -0.0950 -1.4435 -1.1968 0.0000 1.2319 -1.3457
|
||
8 N :fxxy 0.0024 0.0232 0.0281 -0.0595 -0.0465 -0.0538 -0.0705
|
||
9 N :fyyy 0.0024 0.0232 0.0281 -0.0595 0.0155 -0.0538 -0.0705
|
||
10 N :fyzz 0.0014 0.0224 0.0137 -0.0688 0.0000 -0.0204 -0.1069
|
||
11 N :fxxy 0.0361 0.4165 0.4746 -1.2159 0.4761 -0.7756 -1.4744
|
||
12 N :fyyy 0.0361 0.4165 0.4746 -1.2159 -0.1587 -0.7756 -1.4744
|
||
13 N :fyzz 0.0347 0.4357 0.5755 -1.1859 0.0000 -1.1436 -1.0288
|
||
14 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 0.0054 0.0562 -0.0367
|
||
15 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 -0.0018 0.0562 -0.0367
|
||
16 N :g500 -0.0006 -0.0087 -0.0535 -0.0305 -0.0000 0.0898 -0.0580
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.1608 -0.0000 -0.2115
|
||
2 N :py 0.6204 -0.0000 0.1665
|
||
3 N :py -2.7356 0.0000 -0.3087
|
||
4 N :py -0.2435 -0.0000 -0.3045
|
||
5 N :dyz 0.0492 0.0000 0.9380
|
||
6 N :dyz 0.2868 -0.0000 -2.5750
|
||
7 N :dyz 1.3237 0.0000 1.0275
|
||
8 N :fxxy -0.0068 -0.0383 0.0019
|
||
9 N :fyyy -0.0068 0.0128 0.0019
|
||
10 N :fyzz 0.0711 0.0000 0.0174
|
||
11 N :fxxy 0.3650 -0.0138 0.0479
|
||
12 N :fyyy 0.3650 0.0046 0.0479
|
||
13 N :fyzz -0.7279 -0.0000 -0.3906
|
||
14 N :g500 0.0281 0.4432 0.0886
|
||
15 N :g500 0.0281 -0.1477 0.0886
|
||
16 N :g500 0.0148 0.0000 0.4818
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1619 0.3051 -0.0430 0.0000 0.5711 0.4532 1.6711
|
||
2 N :dxy -0.7239 -2.2994 0.2984 -0.0000 -2.1681 -1.4307 -4.7190
|
||
3 N :dxy 0.9540 0.7105 -0.4143 0.0000 0.2792 0.3385 0.5226
|
||
4 N :fxyz 0.0013 -0.0040 -0.0827 -0.0000 -0.2535 0.8160 -0.1389
|
||
5 N :fxyz 0.0022 0.0629 0.9647 0.0000 -0.0880 -0.6090 0.1729
|
||
6 N :g500 0.0657 0.1424 -0.0197 0.2047 0.1439 0.1048 0.4557
|
||
7 N :g500 0.0657 0.1424 -0.0197 -0.2047 0.1439 0.1048 0.4557
|
||
8 N :g500 0.0676 0.1550 -0.0053 0.0000 0.6874 0.3154 0.2651
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.1658
|
||
2 N :dxy 17.1995
|
||
3 N :dxy -1.1740
|
||
5 N :fxyz -0.0430
|
||
6 N :g500 -1.8731
|
||
7 N :g500 -1.8731
|
||
8 N :g500 -1.7937
|
||
|
||
Total CPU time used in SIRIUS : 0.61 seconds
|
||
Total wall time used in SIRIUS : 0.31 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:43:40 2020
|
||
Host name : nazare080.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 -15.7749
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7740
|
||
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 : -109.2928544393031984
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2912922905698707
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3133776797501753
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3195820461907886
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3195705901032539
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3195890151590817
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3196015571327138
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3196050957880630
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3196058833403015
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3196054671428641
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3196055021526547
|
||
Iter. 11: Coupled cluster CC2 energy : -109.3196054424622758
|
||
Iter. 12: Coupled cluster CC2 energy : -109.3196054390554792
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.319605439055
|
||
Final 2-norm of the CC vector function: 6.45981027D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7694569189
|
||
|
||
Total MP2 energy: -109.2928544393
|
||
|
||
Total CC2 energy: -109.3196054391
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5452270971 14.8363840203
|
||
2 0.6483126379 17.6414842774
|
||
3 0.6556051847 17.8399245720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.774378341975691
|
||
@@ 1 2 -108.671292801179050
|
||
@@ 1 3 -108.664000254317244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9641 %
|
||
|
||
Double Excitation Contribution : 7.0359 %
|
||
|
||
||T1||/||T2|| : 3.6350
|
||
|
||
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 | | 0.947886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 1 2 | 89 30 | 18401 | 0.062827 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.116394 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.116394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.192836
|
||
|
||
Printed all double excitations greater than 0.053050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2237 %
|
||
|
||
Double Excitation Contribution : 5.7763 %
|
||
|
||
||T1||/||T2|| : 4.0388
|
||
|
||
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 | | -0.681070 |
|
||
| 3 3 | 1 1 | 70 | | 0.681070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.086839 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.082517 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.086839 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.082517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.194138
|
||
|
||
Printed all double excitations greater than 0.048068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5935 %
|
||
|
||
Double Excitation Contribution : 7.4065 %
|
||
|
||
||T1||/||T2|| : 3.5358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.599452 |
|
||
| 2 2 | 1 1 | 55 | | 0.510962 |
|
||
| 3 3 | 1 1 | 70 | | 0.510962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.067422 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.062048 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.112741 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | -0.067566 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.067422 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.062048 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | -0.067566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.192451
|
||
|
||
Printed all double excitations greater than 0.054430
|
||
|
||
--------------------------
|
||
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. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5214469659 14.1892937349
|
||
2 0.6244616419 16.9924656618
|
||
3 0.6449254055 17.5493129968
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.798158473128979
|
||
@@ 1 2 -108.695143797168328
|
||
@@ 1 3 -108.674680033519053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9140 % / 1.5685 %
|
||
|
||
||T1||/||T2|| : 6.2675
|
||
|
||
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 | | 0.965349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.043579 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.043579 |
|
||
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.037188 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.056849 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.056849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.197502
|
||
|
||
|
||
Printed all double excitations greater than 0.031512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0275 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0712 % / 0.9014 %
|
||
|
||
||T1||/||T2|| : 7.0496
|
||
|
||
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 | | 0.589314 |
|
||
| 3 3 | 1 1 | 70 | | 0.589314 |
|
||
| 5 5 | 1 1 | 85 | | 0.447583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.032695 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.032416 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.032695 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.032416 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.051916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.198018
|
||
|
||
|
||
Printed all double excitations greater than 0.028089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3145 % / 1.5305 %
|
||
|
||
||T1||/||T2|| : 7.2938
|
||
|
||
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 | | -0.694815 |
|
||
| 3 3 | 1 1 | 70 | | 0.694815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | 0.031108 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.073352 |
|
||
| 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | 0.034778 |
|
||
| 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | 0.034778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198146
|
||
|
||
|
||
Printed all double excitations greater than 0.027166
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4623985018 12.5825032912
|
||
2 0.5741443154 15.6232615572
|
||
3 0.6267422112 17.0545231087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.857206937232419
|
||
@@ 2 2 -108.745461123697567
|
||
@@ 2 3 -108.692863227886079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6474 %
|
||
|
||
Double Excitation Contribution : 15.3526 %
|
||
|
||
||T1||/||T2|| : 2.3481
|
||
|
||
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 | | 0.895039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.180060 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.118666 |
|
||
| 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | 0.095142 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.087584 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.220823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.184008
|
||
|
||
Printed all double excitations greater than 0.078365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0911 %
|
||
|
||
Double Excitation Contribution : 3.9089 %
|
||
|
||
||T1||/||T2|| : 4.9581
|
||
|
||
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 | | 0.972054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070175 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050441 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.047787 |
|
||
| 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.042657 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | 0.047601 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | 0.045020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196052
|
||
|
||
Printed all double excitations greater than 0.039542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2779 %
|
||
|
||
Double Excitation Contribution : 6.7221 %
|
||
|
||
||T1||/||T2|| : 3.7251
|
||
|
||
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 | | -0.936404 |
|
||
| 6 5 | 1 1 | 66 | | 0.193651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.070115 |
|
||
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.061308 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.102455 |
|
||
| 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | -0.065432 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.104253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.193161
|
||
|
||
Printed all double excitations greater than 0.051854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3888434246 10.5809678249
|
||
2 0.5558857268 15.1264200896
|
||
3 0.6201457527 16.8750243427
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.930762014434777
|
||
@@ 2 2 -108.763719712226873
|
||
@@ 2 3 -108.699459686364236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8215 % / 2.4088 %
|
||
|
||
||T1||/||T2|| : 5.4733
|
||
|
||
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 | | 0.966835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.061271 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.080063 |
|
||
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | -0.043685 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.043786 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.062248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.196743
|
||
|
||
|
||
Printed all double excitations greater than 0.035946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3806 % / 0.8207 %
|
||
|
||
||T1||/||T2|| : 9.0686
|
||
|
||
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 | | 0.964051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8572 % / 1.8804 %
|
||
|
||
||T1||/||T2|| : 5.9606
|
||
|
||
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 | | -0.954988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.038912 |
|
||
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.040974 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.036194 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.038338 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.052901 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.051721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.197243
|
||
|
||
|
||
Printed all double excitations greater than 0.033091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4623985018 12.5825032912
|
||
2 0.5741443154 15.6232615572
|
||
3 0.6267422112 17.0545231087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.857206937232419
|
||
@@ 3 2 -108.745461123697581
|
||
@@ 3 3 -108.692863227886065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6474 %
|
||
|
||
Double Excitation Contribution : 15.3526 %
|
||
|
||
||T1||/||T2|| : 2.3481
|
||
|
||
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 | | 0.895039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.220823 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.087584 |
|
||
| 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | 0.095142 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.118666 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.180060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.184008
|
||
|
||
Printed all double excitations greater than 0.078365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0911 %
|
||
|
||
Double Excitation Contribution : 3.9089 %
|
||
|
||
||T1||/||T2|| : 4.9581
|
||
|
||
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 | | 0.972054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050441 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070175 |
|
||
| 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.042657 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.047787 |
|
||
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | 0.045020 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | 0.047601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196052
|
||
|
||
Printed all double excitations greater than 0.039542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2779 %
|
||
|
||
Double Excitation Contribution : 6.7221 %
|
||
|
||
||T1||/||T2|| : 3.7251
|
||
|
||
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 | | -0.936404 |
|
||
| 7 5 | 1 1 | 66 | | 0.193651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.061308 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.070115 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.104253 |
|
||
| 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | -0.065432 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.102455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.193161
|
||
|
||
Printed all double excitations greater than 0.051854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3888434246 10.5809678249
|
||
2 0.5558857268 15.1264200896
|
||
3 0.6201457527 16.8750243427
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.930762014434777
|
||
@@ 3 2 -108.763719712226887
|
||
@@ 3 3 -108.699459686364222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8215 % / 2.4088 %
|
||
|
||
||T1||/||T2|| : 5.4733
|
||
|
||
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 | | 0.966835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.062248 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.043786 |
|
||
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | -0.043685 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.080063 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.061271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.196743
|
||
|
||
|
||
Printed all double excitations greater than 0.035946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3806 % / 0.8207 %
|
||
|
||
||T1||/||T2|| : 9.0686
|
||
|
||
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 | | 0.964051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8572 % / 1.8804 %
|
||
|
||
||T1||/||T2|| : 5.9606
|
||
|
||
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 | | -0.954988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.038912 |
|
||
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.040974 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.038338 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.036194 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.051721 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.052901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.197243
|
||
|
||
|
||
Printed all double excitations greater than 0.033091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
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 0.6483121996 17.6414723519
|
||
2 0.6546329558 17.8134688773
|
||
3 0.9620967101 26.1799832269
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.671293239432885
|
||
@@ 4 2 -108.664972483237690
|
||
@@ 4 3 -108.357508728909991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4736 %
|
||
|
||
Double Excitation Contribution : 7.5264 %
|
||
|
||
||T1||/||T2|| : 3.5052
|
||
|
||
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 | | 0.674711 |
|
||
| 3 2 | 1 1 | 17 | | 0.674720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.093110 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.059372 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.078980 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.078976 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.093106 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.059371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.192326
|
||
|
||
Printed all double excitations greater than 0.054869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1929 %
|
||
|
||
Double Excitation Contribution : 6.8071 %
|
||
|
||
||T1||/||T2|| : 3.7001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.677463 |
|
||
| 3 2 | 1 1 | 17 | | 0.677476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.080245 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.054539 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.080246 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.080241 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.080242 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.054547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.193073
|
||
|
||
Printed all double excitations greater than 0.052181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7536 %
|
||
|
||
Double Excitation Contribution : 7.2464 %
|
||
|
||
||T1||/||T2|| : 3.5777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.959384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.093868 |
|
||
| 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | -0.068494 |
|
||
| 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | -0.068494 |
|
||
| 8 1 1 5 | 6 12 1 1 | 6 100 | 25048 | 0.068806 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.104016 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.104016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.192617
|
||
|
||
Printed all double excitations greater than 0.053838
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
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 0.6449276567 17.5493742531
|
||
2 0.6544870074 17.8094974196
|
||
3 0.9607593568 26.1435919919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.674677782392649
|
||
@@ 4 2 -108.665118431625316
|
||
@@ 4 3 -108.358846082229647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3145 % / 1.5300 %
|
||
|
||
||T1||/||T2|| : 7.2949
|
||
|
||
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 | | 0.694833 |
|
||
| 3 2 | 1 1 | 17 | | 0.694800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.040242 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.027685 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.033078 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.033079 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.040243 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.027691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198147
|
||
|
||
|
||
Printed all double excitations greater than 0.027163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3276 % / 1.8213 %
|
||
|
||
||T1||/||T2|| : 6.7481
|
||
|
||
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 | | 0.694211 |
|
||
| 3 2 | 1 1 | 17 | | -0.694205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.048453 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.030787 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.033776 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.033776 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.048450 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.030789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.197840
|
||
|
||
|
||
Printed all double excitations greater than 0.029318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7316 % / 1.7191 %
|
||
|
||
||T1||/||T2|| : 6.3091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.978848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.040432 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.040432 |
|
||
| 7 5 2 1 | 9 18 1 1 | 25 18 | (-) 20475 | 0.033286 |
|
||
| 6 5 3 1 | 9 18 1 1 | 41 18 | (-) 20491 | 0.033286 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.051983 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.051983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197534
|
||
|
||
|
||
Printed all double excitations greater than 0.031309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2747278381 7.4757247551
|
||
2 0.3997406162 10.8774954918
|
||
3 0.5401420257 14.6980121884
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.044877600977742
|
||
@@ 5 2 -108.919864822853128
|
||
@@ 5 3 -108.779463413386665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1539 %
|
||
|
||
Double Excitation Contribution : 2.8461 %
|
||
|
||
||T1||/||T2|| : 5.8426
|
||
|
||
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 | | -0.690076 |
|
||
| 7 3 | 1 1 | 73 | | 0.690076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.040320 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.040320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.197133
|
||
|
||
Printed all double excitations greater than 0.033741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4616 %
|
||
|
||
Double Excitation Contribution : 3.5384 %
|
||
|
||
||T1||/||T2|| : 5.2212
|
||
|
||
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 | | -0.387640 |
|
||
| 5 1 | 2 2 | 30 | | -0.363794 |
|
||
| 6 2 | 1 1 | 57 | | 0.568322 |
|
||
| 7 3 | 1 1 | 73 | | 0.568322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.043379 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.043379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.196430
|
||
|
||
Printed all double excitations greater than 0.037621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5415 %
|
||
|
||
Double Excitation Contribution : 6.4585 %
|
||
|
||
||T1||/||T2|| : 3.8057
|
||
|
||
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 | | 0.893889 |
|
||
| 6 2 | 1 1 | 57 | | 0.216657 |
|
||
| 7 3 | 1 1 | 73 | | 0.216657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.052322 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.079741 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.105041 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.105041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.193434
|
||
|
||
Printed all double excitations greater than 0.050827
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1653245586 4.4987100834
|
||
2 0.2086973600 5.6789440469
|
||
3 0.4568902622 12.4326164657
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.154280880454763
|
||
@@ 5 2 -109.110908079041764
|
||
@@ 5 3 -108.862715176884834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2153 % / 0.4147 %
|
||
|
||
||T1||/||T2|| : 12.5585
|
||
|
||
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 | | 0.689915 |
|
||
| 7 3 | 1 1 | 73 | | 0.689915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003354 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003354 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.003201 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006564 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006268 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005665 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.003201 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006564 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006268 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005665 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.013522 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.006472 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008119 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.011436 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.006477 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007401 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003375 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.009641 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.011436 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.011106 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.006477 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007859 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007401 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.004563 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007570 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005756 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003643 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003206 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003300 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003457 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.013522 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.006472 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008119 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003375 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003443 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003443 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004986 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003597 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003717 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003717 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008669 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003542 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003480 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005440 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008669 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005440 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003572 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007261 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.004160 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.005386 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.007136 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005065 |
|
||
| 5 1 2 2 | 4 3 1 1 | 36 33 | (+) 15572 | 0.003451 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003482 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005026 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008692 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006284 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003561 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008692 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006284 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006777 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003991 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.004013 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004986 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003597 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008669 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003717 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005440 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008669 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003542 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003480 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005440 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003572 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003717 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008692 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006284 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004160 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.005386 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.007136 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.005065 |
|
||
| 7 1 1 3 | 4 3 2 1 | 20 41 | (+) 22943 | 0.003451 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006777 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003561 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003991 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.004013 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003482 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005026 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008692 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006284 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007261 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.009641 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.011106 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007859 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.004563 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007570 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005756 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003643 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003206 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003300 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.003175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1635 % / 0.5065 %
|
||
|
||
||T1||/||T2|| : 12.1764
|
||
|
||
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 | | 0.693357 |
|
||
| 7 3 | 1 1 | 73 | | -0.693357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.003482 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006636 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006557 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005728 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.003482 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006636 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.006557 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005728 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.013922 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.006757 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008233 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.010748 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.013055 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.008671 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.005326 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003339 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009012 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006701 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003346 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004249 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003783 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003856 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004236 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.010862 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.010748 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007713 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.013055 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007534 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.008671 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.005326 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009012 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006701 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004249 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003783 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003856 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004236 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.013922 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.006757 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008233 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003339 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003346 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004903 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003612 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003290 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008568 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003723 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003588 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005418 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003704 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008127 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.004378 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.005364 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.007451 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005036 |
|
||
| 5 1 2 2 | 4 3 1 1 | 36 33 | (+) 15572 | 0.003511 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003850 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003927 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005552 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008380 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006166 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003326 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004903 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003612 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003290 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008568 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003723 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003588 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005418 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003704 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003326 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004378 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.005364 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.007451 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005036 |
|
||
| 7 1 1 3 | 4 3 2 1 | 20 41 | (+) 22943 | -0.003511 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003850 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003927 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005552 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008380 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006166 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008127 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004726 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004134 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.004083 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004567 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.004222 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004726 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004134 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.010862 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007713 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.007534 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.004083 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004567 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.004222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5631 % / 1.1098 %
|
||
|
||
||T1||/||T2|| : 7.6665
|
||
|
||
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 | | 0.838839 |
|
||
| 5 1 | 2 2 | 30 | | 0.475108 |
|
||
| 5 1 | 3 2 | 31 | | 0.212109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043861 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043861 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.034658 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.034658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198320
|
||
|
||
|
||
Printed all double excitations greater than 0.025868
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2420970925 6.5877969990
|
||
2 0.5295410629 14.4095453183
|
||
3 0.6762221163 18.4009398187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.077508346596446
|
||
@@ 6 2 -108.790064376126551
|
||
@@ 6 3 -108.643383322724759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0860 %
|
||
|
||
Double Excitation Contribution : 5.9140 %
|
||
|
||
||T1||/||T2|| : 3.9886
|
||
|
||
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 | | 0.957453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.073828 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125193 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.103658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.193996
|
||
|
||
Printed all double excitations greater than 0.048637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0787 %
|
||
|
||
Double Excitation Contribution : 2.9213 %
|
||
|
||
||T1||/||T2|| : 5.7647
|
||
|
||
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 | | 0.871979 |
|
||
| 5 2 | 2 1 | 34 | | 0.401188 |
|
||
| 5 2 | 3 1 | 35 | | 0.201855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.007534 |
|
||
| 5 2 1 1 | 17 1 1 1 | 17 1 | 17 | -0.013153 |
|
||
| 5 2 1 1 | 19 1 1 1 | 19 1 | 19 | 0.009733 |
|
||
| 5 2 1 1 | 4 1 2 1 | 32 1 | 32 | -0.009522 |
|
||
| 5 2 1 1 | 5 1 2 1 | 33 1 | 33 | 0.016413 |
|
||
| 5 2 1 1 | 6 1 2 1 | 34 1 | 34 | -0.006938 |
|
||
| 5 2 1 1 | 11 1 2 1 | 39 1 | 39 | 0.008004 |
|
||
| 5 2 1 1 | 24 2 1 1 | 24 2 | 139 | 0.007325 |
|
||
| 5 2 1 1 | 4 2 2 1 | 32 2 | 147 | 0.012119 |
|
||
| 5 2 1 1 | 3 6 1 2 | 3 21 | 2303 | -0.010231 |
|
||
| 5 2 1 1 | 4 6 1 2 | 4 21 | 2304 | -0.009801 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.016085 |
|
||
| 6 2 2 1 | 2 1 1 1 | 58 1 | 58 | 0.016413 |
|
||
| 6 2 2 1 | 4 1 1 1 | 60 1 | 60 | 0.008004 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.030168 |
|
||
| 6 2 2 1 | 11 1 1 1 | 67 1 | 67 | -0.009940 |
|
||
| 7 2 3 1 | 12 6 1 2 | 84 21 | 2384 | -0.010698 |
|
||
| 7 2 3 1 | 13 6 1 2 | 85 21 | 2385 | -0.016625 |
|
||
| 7 2 3 1 | 15 6 1 2 | 87 21 | 2387 | 0.009635 |
|
||
| 1 2 5 1 | 26 1 1 1 | 114 1 | 114 | 0.007325 |
|
||
| 1 2 5 1 | 26 5 1 2 | 114 20 | 2299 | -0.012115 |
|
||
| 1 2 5 1 | 27 5 1 2 | 115 20 | 2300 | -0.016731 |
|
||
| 1 2 5 1 | 1 6 1 2 | 89 21 | 2389 | -0.007139 |
|
||
| 1 2 5 1 | 2 6 1 2 | 90 21 | 2390 | -0.008032 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.008574 |
|
||
| 1 2 5 1 | 6 8 1 2 | 94 23 | 2624 | -0.007330 |
|
||
| 5 1 1 2 | 25 10 2 1 | 53 40 | 4538 | 0.007829 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.033479 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.008477 |
|
||
| 5 1 1 2 | 6 11 2 1 | 34 41 | 4634 | 0.007553 |
|
||
| 5 1 1 2 | 22 11 2 1 | 50 41 | 4650 | -0.009682 |
|
||
| 5 1 1 2 | 25 11 2 1 | 53 41 | 4653 | 0.008012 |
|
||
| 5 1 1 2 | 27 11 2 1 | 55 41 | 4655 | -0.008747 |
|
||
| 5 1 1 2 | 16 12 1 1 | 16 42 | 4731 | 0.007397 |
|
||
| 5 1 1 2 | 21 12 2 1 | 49 42 | 4764 | 0.014289 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | 5867 | -0.016109 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | 5868 | -0.019058 |
|
||
| 5 1 1 2 | 5 22 1 1 | 5 52 | 5870 | 0.015528 |
|
||
| 5 1 1 2 | 7 22 1 1 | 7 52 | 5872 | -0.009307 |
|
||
| 5 1 1 2 | 8 22 1 1 | 8 52 | 5873 | -0.009686 |
|
||
| 6 1 2 2 | 14 10 1 1 | 70 40 | 4555 | 0.007222 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.023099 |
|
||
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | -0.019215 |
|
||
| 7 1 3 2 | 12 10 1 1 | 84 40 | 4569 | 0.014180 |
|
||
| 7 1 3 2 | 14 10 1 1 | 86 40 | 4571 | -0.020795 |
|
||
| 7 1 3 2 | 15 10 1 1 | 87 40 | 4572 | -0.018733 |
|
||
| 7 1 3 2 | 16 10 1 1 | 88 40 | 4573 | -0.007684 |
|
||
| 7 1 3 2 | 3 11 1 1 | 75 41 | 4675 | -0.008371 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.019451 |
|
||
| 7 1 3 2 | 12 22 1 1 | 84 52 | 5949 | 0.007143 |
|
||
| 1 1 5 2 | 1 10 1 1 | 89 40 | 4574 | 0.020263 |
|
||
| 1 1 5 2 | 2 10 1 1 | 90 40 | 4575 | 0.007360 |
|
||
| 1 1 5 2 | 3 10 1 1 | 91 40 | 4576 | -0.010591 |
|
||
| 1 1 5 2 | 4 10 1 1 | 92 40 | 4577 | -0.009317 |
|
||
| 1 1 5 2 | 21 10 1 1 | 109 40 | 4594 | 0.011265 |
|
||
| 1 1 5 2 | 27 11 1 1 | 115 41 | 4715 | -0.007456 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.020466 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | -0.015726 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.019490 |
|
||
| 6 1 1 1 | 3 2 1 1 | 3 2 | 9401 | 0.006899 |
|
||
| 6 1 1 1 | 15 3 2 1 | 31 3 | 9512 | -0.007902 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.020720 |
|
||
| 6 1 1 1 | 3 18 1 2 | 3 45 | 12970 | 0.007715 |
|
||
| 6 1 1 1 | 4 18 1 2 | 4 45 | 12971 | -0.007975 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.033997 |
|
||
| 6 1 1 1 | 2 18 2 2 | 18 45 | 12985 | -0.008397 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.008814 |
|
||
| 6 1 1 1 | 5 18 2 2 | 21 45 | 12988 | -0.010686 |
|
||
| 6 1 1 1 | 16 19 1 2 | 16 46 | 13066 | 0.020883 |
|
||
| 6 1 1 1 | 2 19 2 2 | 18 46 | 13068 | 0.012081 |
|
||
| 6 1 1 1 | 15 19 2 2 | 31 46 | 13081 | 0.017494 |
|
||
| 6 1 1 1 | 3 20 2 2 | 19 47 | 13152 | 0.012653 |
|
||
| 6 1 1 1 | 6 20 2 2 | 22 47 | 13155 | 0.008600 |
|
||
| 6 1 1 1 | 5 22 2 2 | 21 49 | 13320 | 0.009012 |
|
||
| 6 1 1 1 | 7 24 2 2 | 23 51 | 13488 | 0.007108 |
|
||
| 6 1 1 1 | 10 24 2 2 | 26 51 | 13491 | 0.007301 |
|
||
| 5 1 2 1 | 23 1 1 1 | 55 1 | 9370 | -0.008575 |
|
||
| 5 1 2 1 | 24 1 1 1 | 56 1 | 9371 | 0.007597 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.020167 |
|
||
| 5 1 2 1 | 20 23 1 1 | 52 23 | 11193 | 0.009112 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.015517 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.022133 |
|
||
| 5 1 2 1 | 15 17 1 2 | 47 44 | 12931 | -0.015912 |
|
||
| 5 1 2 1 | 13 18 1 2 | 45 45 | 13012 | 0.007185 |
|
||
| 5 1 2 1 | 16 18 1 2 | 48 45 | 13015 | -0.008189 |
|
||
| 5 1 2 1 | 1 19 1 2 | 33 46 | 13083 | 0.009725 |
|
||
| 5 1 2 1 | 13 20 1 2 | 45 47 | 13178 | 0.015354 |
|
||
| 5 1 2 1 | 15 20 1 2 | 47 47 | 13180 | 0.009904 |
|
||
| 5 1 2 1 | 28 20 1 2 | 60 47 | 13193 | 0.013690 |
|
||
| 5 1 2 1 | 18 23 1 2 | 50 50 | 13432 | -0.009549 |
|
||
| 5 1 2 1 | 17 24 1 2 | 49 51 | 13514 | 0.008217 |
|
||
| 5 1 2 1 | 19 24 1 2 | 51 51 | 13516 | 0.006975 |
|
||
| 8 1 3 1 | 2 20 1 2 | 62 47 | 13195 | 0.007873 |
|
||
| 8 1 3 1 | 4 24 1 2 | 64 51 | 13529 | 0.007778 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.021846 |
|
||
| 2 1 5 1 | 3 17 1 2 | 71 44 | 12955 | 0.009276 |
|
||
| 2 1 5 1 | 4 18 1 2 | 72 45 | 13039 | 0.009594 |
|
||
| 2 1 5 1 | 5 18 1 2 | 73 45 | 13040 | 0.012589 |
|
||
| 2 1 5 1 | 9 18 1 2 | 77 45 | 13044 | -0.008006 |
|
||
| 2 1 5 1 | 7 20 1 2 | 75 47 | 13208 | 0.007129 |
|
||
| 2 1 5 1 | 9 22 1 2 | 77 49 | 13376 | -0.007987 |
|
||
| 2 1 5 1 | 12 22 1 2 | 80 49 | 13379 | -0.009118 |
|
||
| 2 1 5 1 | 11 24 1 2 | 79 51 | 13544 | 0.008378 |
|
||
| 2 2 5 2 | 15 1 1 1 | 83 55 | 13880 | 0.007123 |
|
||
| 6 3 1 3 | 12 15 2 1 | 28 84 | 16232 | -0.007123 |
|
||
| 2 3 5 3 | 14 13 1 1 | 82 82 | 16120 | 0.009012 |
|
||
| 6 5 1 5 | 11 11 1 1 | 11 95 | 17128 | -0.007694 |
|
||
| 7 4 1 1 | 1 1 2 1 | 17 1 | 18628 | -0.007445 |
|
||
| 8 3 1 1 | 8 11 1 2 | 8 26 | 24501 | -0.009844 |
|
||
| 8 3 1 1 | 4 13 2 2 | 12 28 | 24617 | 0.013662 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.023415 |
|
||
| 7 3 2 1 | 3 10 1 2 | 19 25 | 24456 | -0.008964 |
|
||
| 7 3 2 1 | 2 11 1 2 | 18 26 | 24511 | 0.008533 |
|
||
| 7 3 2 1 | 3 12 1 2 | 19 27 | 24568 | -0.007471 |
|
||
| 6 3 3 1 | 7 9 1 2 | 39 24 | 24420 | 0.013441 |
|
||
| 6 3 3 1 | 8 9 1 2 | 40 24 | 24421 | -0.007120 |
|
||
| 6 3 3 1 | 9 9 1 2 | 41 24 | 24422 | 0.007256 |
|
||
| 6 3 3 1 | 11 11 1 2 | 43 26 | 24536 | -0.017657 |
|
||
| 6 3 3 1 | 1 12 1 2 | 33 27 | 24582 | 0.007495 |
|
||
| 4 3 5 1 | 1 9 1 2 | 49 24 | 24430 | -0.010525 |
|
||
| 4 3 5 1 | 2 10 1 2 | 50 25 | 24487 | 0.007277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197057
|
||
|
||
Printed all double excitations greater than 0.006837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7379 %
|
||
|
||
Double Excitation Contribution : 5.2621 %
|
||
|
||
||T1||/||T2|| : 4.2431
|
||
|
||
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 | | -0.398429 |
|
||
| 5 2 | 2 1 | 34 | | 0.871237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.091233 |
|
||
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | 0.045887 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.080817 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | 0.049144 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | 0.050549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194667
|
||
|
||
Printed all double excitations greater than 0.045878
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2060993953 5.6082498306
|
||
2 0.4875431970 13.2667252516
|
||
3 0.6633936639 18.0518598712
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.113506043768155
|
||
@@ 6 2 -108.832062242089805
|
||
@@ 6 3 -108.656211775140378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4989 % / 1.1045 %
|
||
|
||
||T1||/||T2|| : 7.8336
|
||
|
||
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 | | 0.977399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (+) 2415 | 0.026277 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.028193 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.039716 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.050840 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.039619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198390
|
||
|
||
|
||
Printed all double excitations greater than 0.025325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1903 % / 0.5740 %
|
||
|
||
||T1||/||T2|| : 11.3950
|
||
|
||
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 | | 0.825117 |
|
||
| 5 2 | 2 1 | 34 | | 0.480859 |
|
||
| 5 2 | 3 1 | 35 | | 0.245033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005896 |
|
||
| 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004183 |
|
||
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007101 |
|
||
| 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | -0.003925 |
|
||
| 5 2 1 1 | 24 2 1 1 | 24 2 | (-) 139 | -0.003638 |
|
||
| 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.006170 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.008973 |
|
||
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007101 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004678 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012296 |
|
||
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003831 |
|
||
| 7 2 3 1 | 12 6 1 2 | 84 21 | (-) 2384 | -0.003666 |
|
||
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.007950 |
|
||
| 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | 0.005012 |
|
||
| 1 2 5 1 | 26 1 1 1 | 114 1 | (-) 114 | -0.003638 |
|
||
| 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | -0.003814 |
|
||
| 1 2 5 1 | 2 6 1 2 | 90 21 | (-) 2390 | -0.004086 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.007369 |
|
||
| 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | -0.003728 |
|
||
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | -0.003876 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.015259 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.004680 |
|
||
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | -0.003708 |
|
||
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | -0.007068 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.005525 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.007486 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.010141 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.010084 |
|
||
| 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | 0.006237 |
|
||
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.008362 |
|
||
| 5 1 1 2 | 7 22 1 1 | 7 52 | (+) 5872 | -0.004172 |
|
||
| 5 1 1 2 | 7 22 1 1 | 7 52 | (-) 5872 | -0.004784 |
|
||
| 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.005360 |
|
||
| 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.005250 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.008193 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.004733 |
|
||
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.005625 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.006005 |
|
||
| 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | -0.004166 |
|
||
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.005984 |
|
||
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.010116 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.009278 |
|
||
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.003822 |
|
||
| 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | 0.006622 |
|
||
| 1 1 5 2 | 3 10 1 1 | 91 40 | (-) 4576 | -0.004205 |
|
||
| 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.005283 |
|
||
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | 0.003600 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.005950 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.007040 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | -0.003668 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | -0.004905 |
|
||
| 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.004038 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.008977 |
|
||
| 6 1 1 1 | 3 2 1 1 | 3 2 | (-) 9401 | 0.004199 |
|
||
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.003634 |
|
||
| 6 1 1 1 | 16 17 1 2 | 16 44 | (+) 12900 | -0.003636 |
|
||
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.003716 |
|
||
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004403 |
|
||
| 6 1 1 1 | 3 17 2 2 | 19 44 | (+) 12903 | 0.003964 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.007820 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | 0.004766 |
|
||
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | -0.004788 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.006928 |
|
||
| 6 1 1 1 | 5 18 2 2 | 21 45 | (-) 12988 | 0.004702 |
|
||
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | -0.004325 |
|
||
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | -0.004315 |
|
||
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | -0.008129 |
|
||
| 6 1 1 1 | 3 20 2 2 | 19 47 | (+) 13152 | 0.005420 |
|
||
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005923 |
|
||
| 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.005320 |
|
||
| 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.004040 |
|
||
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004108 |
|
||
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | -0.003662 |
|
||
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | -0.003745 |
|
||
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | 0.003814 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.009974 |
|
||
| 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | 0.006172 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.006362 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.008730 |
|
||
| 5 1 2 1 | 15 17 1 2 | 47 44 | (-) 12931 | 0.006596 |
|
||
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.004267 |
|
||
| 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | 0.004114 |
|
||
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | -0.004758 |
|
||
| 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | -0.006833 |
|
||
| 5 1 2 1 | 18 19 1 2 | 50 46 | (+) 13100 | 0.003830 |
|
||
| 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | -0.004640 |
|
||
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | -0.006521 |
|
||
| 5 1 2 1 | 17 24 1 2 | 49 51 | (-) 13514 | -0.003551 |
|
||
| 8 1 3 1 | 2 20 1 2 | 62 47 | (-) 13195 | -0.003878 |
|
||
| 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003964 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.012241 |
|
||
| 2 1 5 1 | 3 17 1 2 | 71 44 | (-) 12955 | -0.004843 |
|
||
| 2 1 5 1 | 4 17 1 2 | 72 44 | (-) 12956 | 0.004687 |
|
||
| 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | 0.005527 |
|
||
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | -0.004597 |
|
||
| 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | 0.007256 |
|
||
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | -0.005816 |
|
||
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.007844 |
|
||
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.004697 |
|
||
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.004217 |
|
||
| 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | -0.005826 |
|
||
| 2 1 5 1 | 13 18 1 2 | 81 45 | (+) 13048 | 0.003583 |
|
||
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007434 |
|
||
| 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | 0.004210 |
|
||
| 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | 0.004686 |
|
||
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | -0.003818 |
|
||
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004108 |
|
||
| 6 5 1 5 | 11 11 1 1 | 11 95 | (-) 17128 | -0.003617 |
|
||
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004403 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.008732 |
|
||
| 7 3 1 2 | 5 11 2 1 | 21 27 | (+) 20790 | 0.004090 |
|
||
| 8 3 2 2 | 8 14 1 1 | 40 30 | (+) 21058 | -0.003659 |
|
||
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | -0.005419 |
|
||
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | -0.006050 |
|
||
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | -0.006882 |
|
||
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.005056 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010934 |
|
||
| 7 3 2 1 | 3 10 1 2 | 19 25 | (+) 24456 | 0.003844 |
|
||
| 7 3 2 1 | 3 10 1 2 | 19 25 | (-) 24456 | 0.004185 |
|
||
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | -0.004140 |
|
||
| 7 3 2 1 | 2 11 1 2 | 18 26 | (-) 24511 | -0.003958 |
|
||
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | 0.003774 |
|
||
| 6 3 3 1 | 7 9 1 2 | 39 24 | (-) 24420 | -0.003579 |
|
||
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.008080 |
|
||
| 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.005098 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.003732 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003868 |
|
||
| 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.004038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.003497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5392 % / 1.2570 %
|
||
|
||
||T1||/||T2|| : 7.3941
|
||
|
||
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 | | -0.500106 |
|
||
| 5 2 | 2 1 | 34 | | 0.808544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.035307 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | 0.035433 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.040513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.198196
|
||
|
||
|
||
Printed all double excitations greater than 0.026804
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2420970925 6.5877969990
|
||
2 0.5295410629 14.4095453183
|
||
3 0.6762221163 18.4009398187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.077508346596446
|
||
@@ 7 2 -108.790064376126566
|
||
@@ 7 3 -108.643383322724773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0860 %
|
||
|
||
Double Excitation Contribution : 5.9140 %
|
||
|
||
||T1||/||T2|| : 3.9886
|
||
|
||
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 | | 0.957453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.073828 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.103658 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.193996
|
||
|
||
Printed all double excitations greater than 0.048637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0787 %
|
||
|
||
Double Excitation Contribution : 2.9213 %
|
||
|
||
||T1||/||T2|| : 5.7647
|
||
|
||
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 | | 0.871979 |
|
||
| 5 3 | 2 1 | 42 | | 0.401188 |
|
||
| 5 3 | 3 1 | 43 | | 0.201855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 1 1 1 | 1 1 | 1 | -0.007534 |
|
||
| 5 3 1 1 | 17 1 1 1 | 17 1 | 17 | -0.013153 |
|
||
| 5 3 1 1 | 19 1 1 1 | 19 1 | 19 | 0.009733 |
|
||
| 5 3 1 1 | 3 1 2 1 | 31 1 | 31 | 0.016413 |
|
||
| 5 3 1 1 | 5 1 2 1 | 33 1 | 33 | 0.008004 |
|
||
| 5 3 1 1 | 12 1 2 1 | 40 1 | 40 | -0.009522 |
|
||
| 5 3 1 1 | 13 1 2 1 | 41 1 | 41 | -0.016413 |
|
||
| 5 3 1 1 | 14 1 2 1 | 42 1 | 42 | -0.006938 |
|
||
| 5 3 1 1 | 19 1 2 1 | 47 1 | 47 | -0.008004 |
|
||
| 5 3 1 1 | 7 2 1 1 | 7 2 | 122 | -0.007325 |
|
||
| 5 3 1 1 | 4 2 2 1 | 32 2 | 147 | 0.012119 |
|
||
| 5 3 1 1 | 7 6 1 2 | 7 21 | 2307 | -0.012115 |
|
||
| 5 3 1 1 | 8 6 1 2 | 8 21 | 2308 | -0.016731 |
|
||
| 5 3 1 1 | 11 6 1 2 | 11 21 | 2311 | -0.010231 |
|
||
| 5 3 1 1 | 12 6 1 2 | 12 21 | 2312 | -0.009801 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.016085 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.030168 |
|
||
| 6 3 2 1 | 11 1 1 1 | 67 1 | 67 | -0.009940 |
|
||
| 1 3 5 1 | 24 1 1 1 | 112 1 | 112 | 0.007325 |
|
||
| 1 3 5 1 | 4 6 1 2 | 92 21 | 2392 | -0.010698 |
|
||
| 1 3 5 1 | 5 6 1 2 | 93 21 | 2393 | -0.016625 |
|
||
| 1 3 5 1 | 7 6 1 2 | 95 21 | 2395 | 0.009635 |
|
||
| 1 3 5 1 | 9 6 1 2 | 97 21 | 2397 | -0.007139 |
|
||
| 1 3 5 1 | 10 6 1 2 | 98 21 | 2398 | -0.008032 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.008574 |
|
||
| 1 3 5 1 | 14 8 1 2 | 102 23 | 2632 | -0.007330 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.023099 |
|
||
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | -0.019215 |
|
||
| 5 1 1 3 | 8 14 1 1 | 8 52 | 5873 | -0.014180 |
|
||
| 5 1 1 3 | 10 14 1 1 | 10 52 | 5875 | -0.020795 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 52 | 5876 | -0.018733 |
|
||
| 5 1 1 3 | 12 14 1 1 | 12 52 | 5877 | 0.007684 |
|
||
| 5 1 1 3 | 13 14 1 1 | 13 52 | 5878 | 0.020263 |
|
||
| 5 1 1 3 | 14 14 1 1 | 14 52 | 5879 | -0.007360 |
|
||
| 5 1 1 3 | 15 14 1 1 | 15 52 | 5880 | -0.010591 |
|
||
| 5 1 1 3 | 16 14 1 1 | 16 52 | 5881 | -0.009317 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.033479 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.008477 |
|
||
| 5 1 1 3 | 3 15 2 1 | 31 53 | 6011 | -0.007456 |
|
||
| 5 1 1 3 | 27 15 2 1 | 55 53 | 6035 | -0.007397 |
|
||
| 6 1 2 3 | 5 3 1 1 | 61 41 | 4661 | 0.007143 |
|
||
| 6 1 2 3 | 9 14 1 1 | 65 52 | 5930 | 0.007553 |
|
||
| 7 1 3 3 | 12 13 1 1 | 84 51 | 5834 | 0.007829 |
|
||
| 7 1 3 3 | 7 14 1 1 | 79 52 | 5944 | -0.008371 |
|
||
| 7 1 3 3 | 8 15 1 1 | 80 53 | 6060 | 0.014289 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.020466 |
|
||
| 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | -0.015726 |
|
||
| 1 1 5 3 | 6 2 1 1 | 94 40 | 4579 | -0.016109 |
|
||
| 1 1 5 3 | 7 2 1 1 | 95 40 | 4580 | -0.019058 |
|
||
| 1 1 5 3 | 9 2 1 1 | 97 40 | 4582 | 0.015528 |
|
||
| 1 1 5 3 | 11 2 1 1 | 99 40 | 4584 | -0.009307 |
|
||
| 1 1 5 3 | 12 2 1 1 | 100 40 | 4585 | -0.009686 |
|
||
| 1 1 5 3 | 13 13 1 1 | 101 51 | 5851 | 0.007222 |
|
||
| 1 1 5 3 | 25 13 1 1 | 113 51 | 5863 | 0.011265 |
|
||
| 1 1 5 3 | 1 14 1 1 | 89 52 | 5954 | 0.009682 |
|
||
| 1 1 5 3 | 4 14 1 1 | 92 52 | 5957 | 0.008012 |
|
||
| 1 1 5 3 | 6 14 1 1 | 94 52 | 5959 | -0.008747 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.019451 |
|
||
| 6 4 1 1 | 16 1 2 1 | 32 1 | 9347 | -0.007445 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.019490 |
|
||
| 7 1 1 1 | 3 2 1 1 | 3 2 | 13883 | 0.006899 |
|
||
| 7 1 1 1 | 15 3 2 1 | 31 3 | 13994 | -0.007902 |
|
||
| 7 1 1 1 | 1 18 2 2 | 17 45 | 17466 | 0.009012 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.020167 |
|
||
| 5 1 3 1 | 12 23 1 1 | 52 23 | 15675 | 0.009112 |
|
||
| 5 1 3 1 | 6 19 1 2 | 46 46 | 17578 | -0.007123 |
|
||
| 3 1 5 1 | 2 1 1 1 | 70 1 | 13867 | -0.008575 |
|
||
| 3 1 5 1 | 3 1 1 1 | 71 1 | 13868 | 0.007597 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.015517 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.022133 |
|
||
| 7 2 1 2 | 14 1 2 1 | 30 55 | 18309 | -0.015912 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 56 | 18363 | -0.008397 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.008814 |
|
||
| 7 2 1 2 | 4 2 1 1 | 4 56 | 18366 | -0.010686 |
|
||
| 7 2 1 2 | 12 2 2 1 | 28 56 | 18390 | 0.007185 |
|
||
| 7 2 1 2 | 15 2 2 1 | 31 56 | 18393 | -0.008189 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 57 | 18446 | 0.009725 |
|
||
| 7 2 1 2 | 14 3 1 1 | 14 57 | 18459 | 0.020883 |
|
||
| 7 2 1 2 | 16 3 1 1 | 16 57 | 18461 | 0.012081 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 58 | 18530 | 0.012653 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 58 | 18533 | 0.008600 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | 18556 | 0.013690 |
|
||
| 7 2 1 2 | 14 4 2 1 | 30 58 | 18558 | 0.007873 |
|
||
| 7 2 1 2 | 4 6 1 1 | 4 60 | 18698 | -0.009012 |
|
||
| 7 2 1 2 | 6 8 1 1 | 6 62 | 18866 | 0.007108 |
|
||
| 7 2 1 2 | 9 8 1 1 | 9 62 | 18869 | 0.007301 |
|
||
| 7 2 1 2 | 16 8 2 1 | 32 62 | 18892 | 0.007778 |
|
||
| 8 2 2 2 | 1 7 1 1 | 33 61 | 18810 | -0.009549 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.020720 |
|
||
| 5 2 3 2 | 14 1 1 1 | 54 55 | 18333 | 0.007715 |
|
||
| 5 2 3 2 | 15 1 1 1 | 55 55 | 18334 | -0.007975 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.021846 |
|
||
| 5 2 3 2 | 15 2 1 1 | 55 56 | 18417 | 0.009594 |
|
||
| 5 2 3 2 | 16 2 1 1 | 56 56 | 18418 | 0.012589 |
|
||
| 5 2 3 2 | 20 2 1 1 | 60 56 | 18422 | -0.008006 |
|
||
| 5 2 3 2 | 3 4 1 1 | 43 58 | 18571 | 0.015354 |
|
||
| 5 2 3 2 | 5 4 1 1 | 45 58 | 18573 | 0.009904 |
|
||
| 5 2 3 2 | 18 4 1 1 | 58 58 | 18586 | 0.007129 |
|
||
| 5 2 3 2 | 20 6 1 1 | 60 60 | 18754 | -0.007987 |
|
||
| 5 2 3 2 | 23 6 1 1 | 63 60 | 18757 | -0.009118 |
|
||
| 5 2 3 2 | 7 8 1 1 | 47 62 | 18907 | 0.008217 |
|
||
| 5 2 3 2 | 9 8 1 1 | 49 62 | 18909 | 0.006975 |
|
||
| 5 2 3 2 | 22 8 1 1 | 62 62 | 18922 | 0.008378 |
|
||
| 5 2 3 2 | 26 12 1 1 | 66 66 | 19258 | -0.007123 |
|
||
| 3 2 5 2 | 1 1 1 1 | 69 55 | 18348 | 0.009276 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.033997 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | 18444 | 0.017494 |
|
||
| 7 5 1 5 | 11 11 1 1 | 11 95 | 21610 | -0.007694 |
|
||
| 8 1 1 2 | 2 19 1 1 | 2 49 | 25783 | 0.007277 |
|
||
| 8 1 1 2 | 4 21 2 1 | 12 51 | 25905 | 0.007495 |
|
||
| 7 1 2 2 | 2 18 1 1 | 18 48 | 25743 | 0.013441 |
|
||
| 7 1 2 2 | 3 18 1 1 | 19 48 | 25744 | -0.007120 |
|
||
| 7 1 2 2 | 4 18 1 1 | 20 48 | 25745 | 0.007256 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.023415 |
|
||
| 7 1 2 2 | 11 18 1 1 | 27 48 | 25752 | -0.008964 |
|
||
| 7 1 2 2 | 2 19 1 1 | 18 49 | 25799 | -0.008533 |
|
||
| 7 1 2 2 | 11 20 1 1 | 27 50 | 25864 | -0.007471 |
|
||
| 7 1 2 2 | 4 21 1 1 | 20 51 | 25913 | 0.013662 |
|
||
| 6 1 3 2 | 11 19 1 1 | 43 49 | 25824 | -0.009844 |
|
||
| 4 1 5 2 | 1 17 1 1 | 49 47 | 25718 | 0.010525 |
|
||
| 4 1 5 2 | 3 19 1 1 | 51 49 | 25832 | -0.017657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197057
|
||
|
||
Printed all double excitations greater than 0.006837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7379 %
|
||
|
||
Double Excitation Contribution : 5.2621 %
|
||
|
||
||T1||/||T2|| : 4.2431
|
||
|
||
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 | | -0.398429 |
|
||
| 5 3 | 2 1 | 42 | | 0.871237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.091233 |
|
||
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | 0.045887 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.080817 |
|
||
| 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | 0.049144 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | 0.050549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194667
|
||
|
||
Printed all double excitations greater than 0.045878
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2060993953 5.6082498306
|
||
2 0.4875431970 13.2667252516
|
||
3 0.6633936639 18.0518598712
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.113506043768155
|
||
@@ 7 2 -108.832062242089819
|
||
@@ 7 3 -108.656211775140392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4989 % / 1.1045 %
|
||
|
||
||T1||/||T2|| : 7.8336
|
||
|
||
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 | | 0.977399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (+) 2415 | 0.026277 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.028193 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.039619 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.050840 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.039716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198390
|
||
|
||
|
||
Printed all double excitations greater than 0.025325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1903 % / 0.5740 %
|
||
|
||
||T1||/||T2|| : 11.3950
|
||
|
||
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 | | 0.825117 |
|
||
| 5 3 | 2 1 | 42 | | 0.480859 |
|
||
| 5 3 | 3 1 | 43 | | 0.245033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005896 |
|
||
| 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004183 |
|
||
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007101 |
|
||
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007101 |
|
||
| 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | -0.003925 |
|
||
| 5 3 1 1 | 7 2 1 1 | 7 2 | (-) 122 | 0.003638 |
|
||
| 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.006170 |
|
||
| 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | -0.003814 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.008973 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004678 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012296 |
|
||
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003831 |
|
||
| 1 3 5 1 | 24 1 1 1 | 112 1 | (-) 112 | -0.003638 |
|
||
| 1 3 5 1 | 4 6 1 2 | 92 21 | (-) 2392 | -0.003666 |
|
||
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.007950 |
|
||
| 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | 0.005012 |
|
||
| 1 3 5 1 | 10 6 1 2 | 98 21 | (-) 2398 | -0.004086 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.007369 |
|
||
| 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | -0.003728 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.003732 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.008193 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.006005 |
|
||
| 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | -0.004166 |
|
||
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.005984 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.010116 |
|
||
| 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | 0.006622 |
|
||
| 5 1 1 3 | 15 14 1 1 | 15 52 | (-) 5880 | -0.004205 |
|
||
| 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.005283 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.015259 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.004680 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | -0.003708 |
|
||
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | 0.003600 |
|
||
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.003822 |
|
||
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | -0.003876 |
|
||
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | -0.007068 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.007040 |
|
||
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | -0.004905 |
|
||
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.007486 |
|
||
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.010084 |
|
||
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.008362 |
|
||
| 1 1 5 3 | 11 2 1 1 | 99 40 | (-) 4584 | -0.004784 |
|
||
| 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.005250 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.004733 |
|
||
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.005625 |
|
||
| 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.004038 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.009278 |
|
||
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004403 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.008977 |
|
||
| 7 1 1 1 | 3 2 1 1 | 3 2 | (-) 13883 | 0.004199 |
|
||
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.003634 |
|
||
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004108 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.009974 |
|
||
| 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | 0.006172 |
|
||
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | 0.003814 |
|
||
| 3 1 5 1 | 14 27 1 2 | 82 54 | (+) 18278 | -0.003636 |
|
||
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.003716 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004403 |
|
||
| 7 2 1 2 | 2 1 1 1 | 2 55 | (+) 18281 | 0.003964 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.006362 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.008730 |
|
||
| 7 2 1 2 | 14 1 2 1 | 30 55 | (-) 18309 | 0.006596 |
|
||
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.004267 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | -0.004788 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.006928 |
|
||
| 7 2 1 2 | 4 2 1 1 | 4 56 | (-) 18366 | 0.004702 |
|
||
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | -0.004325 |
|
||
| 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | 0.004114 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | -0.004758 |
|
||
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | -0.004315 |
|
||
| 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | -0.006833 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 58 | (+) 18530 | 0.005420 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005923 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.005320 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.004040 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | 0.005419 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | -0.006521 |
|
||
| 7 2 1 2 | 14 4 2 1 | 30 58 | (-) 18558 | -0.003878 |
|
||
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004108 |
|
||
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | -0.003662 |
|
||
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | -0.003745 |
|
||
| 7 2 1 2 | 16 8 2 1 | 32 62 | (+) 18892 | 0.003659 |
|
||
| 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003964 |
|
||
| 8 2 2 2 | 1 3 1 1 | 33 57 | (+) 18478 | 0.003830 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.008732 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.007820 |
|
||
| 5 2 3 2 | 15 1 1 1 | 55 55 | (+) 18334 | -0.004090 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.012241 |
|
||
| 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | 0.005527 |
|
||
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | -0.004597 |
|
||
| 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | 0.007256 |
|
||
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | -0.005816 |
|
||
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.007844 |
|
||
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.004697 |
|
||
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.004217 |
|
||
| 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | -0.005826 |
|
||
| 5 2 3 2 | 24 2 1 1 | 64 56 | (+) 18426 | 0.003583 |
|
||
| 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | -0.004640 |
|
||
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007434 |
|
||
| 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | 0.004210 |
|
||
| 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | 0.004686 |
|
||
| 5 2 3 2 | 7 8 1 1 | 47 62 | (-) 18907 | -0.003551 |
|
||
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | -0.003818 |
|
||
| 3 2 5 2 | 1 1 1 1 | 69 55 | (-) 18348 | -0.004843 |
|
||
| 3 2 5 2 | 2 1 1 1 | 70 55 | (-) 18349 | 0.004687 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | 0.004766 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | 0.006050 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | -0.008129 |
|
||
| 7 5 1 5 | 11 11 1 1 | 11 95 | (-) 21610 | -0.003617 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003868 |
|
||
| 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.005360 |
|
||
| 7 1 2 2 | 2 18 1 1 | 18 48 | (-) 25743 | -0.003579 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010934 |
|
||
| 7 1 2 2 | 11 18 1 1 | 27 48 | (+) 25752 | 0.003844 |
|
||
| 7 1 2 2 | 11 18 1 1 | 27 48 | (-) 25752 | 0.004185 |
|
||
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | -0.004140 |
|
||
| 7 1 2 2 | 2 19 1 1 | 18 49 | (-) 25799 | 0.003958 |
|
||
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | 0.003774 |
|
||
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | -0.006882 |
|
||
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.005056 |
|
||
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.005950 |
|
||
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | 0.003668 |
|
||
| 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.004038 |
|
||
| 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.005098 |
|
||
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.005525 |
|
||
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.010141 |
|
||
| 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | -0.006237 |
|
||
| 4 1 5 2 | 8 17 1 1 | 56 47 | (+) 25725 | 0.004172 |
|
||
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.008080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.003497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5392 % / 1.2570 %
|
||
|
||
||T1||/||T2|| : 7.3941
|
||
|
||
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 | | -0.500106 |
|
||
| 5 3 | 2 1 | 42 | | 0.808544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.035307 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.040513 |
|
||
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | -0.035433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.198196
|
||
|
||
|
||
Printed all double excitations greater than 0.026804
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
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 0.2481691806 6.7530269237
|
||
2 0.2747279251 7.4757271235
|
||
3 0.7628885251 20.7592527649
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.071436258407758
|
||
@@ 8 2 -109.044877513941060
|
||
@@ 8 3 -108.556716913989547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6146 %
|
||
|
||
Double Excitation Contribution : 2.3854 %
|
||
|
||
||T1||/||T2|| : 6.3970
|
||
|
||
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 | | 0.690039 |
|
||
| 7 2 | 1 1 | 17 | | -0.690035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007204 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007204 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006416 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006416 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.013276 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.013429 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.011406 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.013276 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.013429 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.011407 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008396 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.026750 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.019924 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.017274 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008545 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008247 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009967 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008340 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.023005 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.023904 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.017370 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.008672 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.008247 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008597 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006489 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.010611 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008330 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.026750 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.019924 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.017274 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008546 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008246 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008595 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006489 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009967 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008340 |
|
||
| 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.006284 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.010612 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008331 |
|
||
| 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.006284 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008397 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.023006 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.023904 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.017370 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.008672 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.008246 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010167 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007397 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018314 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007474 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011202 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018315 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011202 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007776 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007474 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007852 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007852 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018166 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018166 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012765 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.012764 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010167 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007397 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007474 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007474 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018314 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011202 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018315 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011202 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007775 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018167 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007852 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007852 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018167 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.012765 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012764 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008396 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008246 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006892 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.010959 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006882 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.008246 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.006754 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008596 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.006317 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006632 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007110 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.006489 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010003 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.010314 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008396 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.008247 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010003 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006883 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.010313 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006893 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008247 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006754 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008596 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.006316 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006631 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007110 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.006489 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.010958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.197600
|
||
|
||
Printed all double excitations greater than 0.006178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1540 %
|
||
|
||
Double Excitation Contribution : 2.8460 %
|
||
|
||
||T1||/||T2|| : 5.8427
|
||
|
||
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 | | 0.690074 |
|
||
| 7 2 | 1 1 | 17 | | 0.690079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.040319 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.040318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.197133
|
||
|
||
Printed all double excitations greater than 0.033740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5309 %
|
||
|
||
Double Excitation Contribution : 5.4691 %
|
||
|
||
||T1||/||T2|| : 4.1575
|
||
|
||
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 | | 0.677984 |
|
||
| 7 2 | 2 1 | 18 | | 0.678039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.059683 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.069518 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.059676 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.069525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.194454
|
||
|
||
Printed all double excitations greater than 0.046772
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
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 0.2086967949 5.6789286693
|
||
2 0.2459742551 6.6932999617
|
||
3 0.7587125481 20.6456186501
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.110908644159153
|
||
@@ 8 2 -109.073631183941842
|
||
@@ 8 3 -108.560892890998815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1635 % / 0.5065 %
|
||
|
||
||T1||/||T2|| : 12.1764
|
||
|
||
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 | | 0.693363 |
|
||
| 7 2 | 1 1 | 17 | | 0.693353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.003482 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.003482 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006636 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.006557 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005728 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006636 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.006557 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005728 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.011222 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.009172 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.007843 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | (-) 3044 | -0.003609 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005174 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004225 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.013445 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.010641 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.009061 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.004496 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | -0.003958 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003365 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.011223 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.009172 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.007844 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | (-) 3923 | -0.003609 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005174 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004225 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | -0.003958 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003365 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010861 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.013444 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007713 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.010641 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007534 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.009061 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.004496 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004902 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003612 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008568 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005418 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003723 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003588 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003704 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003292 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008127 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.004378 |
|
||
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.005365 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.007451 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.005036 |
|
||
| 5 4 2 2 | 4 3 1 1 | 36 33 | (+) 8902 | 0.003511 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003849 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003326 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003926 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005551 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004566 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008381 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006166 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004902 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003612 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003292 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003722 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003588 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008568 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005418 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003704 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008381 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.004378 |
|
||
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.005365 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.007451 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.005036 |
|
||
| 7 1 1 2 | 4 11 2 1 | 20 41 | (+) 16273 | 0.003511 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003849 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003927 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005552 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003326 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004566 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006166 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008127 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004726 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004134 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005218 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003332 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004083 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003339 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004222 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003346 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.003603 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003383 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003671 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004726 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004134 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007534 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004083 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.003602 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003384 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003332 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003672 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003339 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004222 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003346 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010862 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.007714 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1980 % / 0.6796 %
|
||
|
||
||T1||/||T2|| : 10.6277
|
||
|
||
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 | | -0.695210 |
|
||
| 7 2 | 1 1 | 17 | | 0.695217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.020058 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.020058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199120
|
||
|
||
|
||
Printed all double excitations greater than 0.018736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4504 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3529 % / 1.1967 %
|
||
|
||
||T1||/||T2|| : 7.9708
|
||
|
||
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 | | 0.688096 |
|
||
| 7 2 | 2 1 | 18 | | 0.688099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.025823 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.030672 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.025822 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.030674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.024896
|
||
|
||
|
||
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 : -109.3196054390554792
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1723723245080606
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2233400975140256
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2280811657107762
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2321492889811054
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2332051581186079
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2334245385773812
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2334938326959275
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2335125375595908
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2335121480111866
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2335127470942950
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2335124669496906
|
||
Iter. 12: Coupled cluster CCSD energy : -109.2335127013050737
|
||
Iter. 13: Coupled cluster CCSD energy : -109.2335125856487537
|
||
Iter. 14: Coupled cluster CCSD energy : -109.2335126382670438
|
||
Iter. 15: Coupled cluster CCSD energy : -109.2335126435479111
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.233512643548
|
||
Final 2-norm of the CC vector function: 8.63931635D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7694569189
|
||
|
||
Total RSTAR energy: -109.3196054391
|
||
|
||
Total CCSD energy: -109.2335126435
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.3913663651 10.6496205278
|
||
2 0.5245125048 14.2727112905
|
||
3 0.5321900840 14.4816288486
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.842146278440751
|
||
@@ 1 2 -108.709000138769085
|
||
@@ 1 3 -108.701322559544209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6588 %
|
||
|
||
Double Excitation Contribution : 98.3412 %
|
||
|
||
||T1||/||T2|| : 0.1299
|
||
|
||
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 | | -0.076444 |
|
||
| 2 2 | 2 1 | 56 | | -0.027153 |
|
||
| 3 3 | 1 1 | 70 | | -0.076444 |
|
||
| 3 3 | 2 1 | 71 | | -0.027153 |
|
||
| 5 5 | 1 1 | 85 | | 0.031828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.380026 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.380026 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.752307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9322
|
||
|
||
Printed all single excitations greater than 0.025759
|
||
|
||
Printed all double excitations greater than 0.198334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.5263 %
|
||
|
||
Double Excitation Contribution : 72.4737 %
|
||
|
||
||T1||/||T2|| : 0.6163
|
||
|
||
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 | | -0.354659 |
|
||
| 3 3 | 1 1 | 70 | | 0.354659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.506698 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.506698 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.193593 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.193593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9165
|
||
|
||
Printed all single excitations greater than 0.104931
|
||
|
||
Printed all double excitations greater than 0.170263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7704 %
|
||
|
||
Double Excitation Contribution : 98.2296 %
|
||
|
||
||T1||/||T2|| : 0.1343
|
||
|
||
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 | | -0.088967 |
|
||
| 3 3 | 1 1 | 70 | | 0.088967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.637537 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.637537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9104
|
||
|
||
Printed all single excitations greater than 0.026612
|
||
|
||
Printed all double excitations greater than 0.198222
|
||
|
||
--------------------------
|
||
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 0.3900590118 10.6140456342
|
||
2 0.5316192722 14.4660962706
|
||
3 0.5658951144 15.3987893795
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.843453631765414
|
||
@@ 1 2 -108.701893371298823
|
||
@@ 1 3 -108.667617529185279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0805 % / 99.4211 %
|
||
|
||
||T1||/||T2|| : 0.0708
|
||
|
||
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 | | 0.044983 |
|
||
| 3 3 | 1 1 | 70 | | -0.044983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.964689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.014119
|
||
|
||
|
||
Printed all double excitations greater than 0.199501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3471 % / 1.3010 %
|
||
|
||
||T1||/||T2|| : 7.7250
|
||
|
||
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 | | 0.962584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.028238 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042124 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.198345
|
||
|
||
|
||
Printed all double excitations greater than 0.025676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.8870 %
|
||
|
||
Double Excitation Contribution (+/-): 3.2868 % / 38.8261 %
|
||
|
||
||T1||/||T2|| : 1.1724
|
||
|
||
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 | | -0.524188 |
|
||
| 3 3 | 1 1 | 70 | | 0.524188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.591889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
|
||
Printed all single excitations greater than 0.152167
|
||
|
||
|
||
Printed all double excitations greater than 0.129789
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4230391920 11.5114819899
|
||
2 0.5449111157 14.8277857291
|
||
3 0.5499657471 14.9653292455
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.810473451527130
|
||
@@ 2 2 -108.688601527867220
|
||
@@ 2 3 -108.683546896488991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.4634 %
|
||
|
||
Double Excitation Contribution : 44.5366 %
|
||
|
||
||T1||/||T2|| : 1.1160
|
||
|
||
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 | | 0.725720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.176246 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.496766 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.321127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.148948
|
||
|
||
Printed all double excitations greater than 0.133471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8047 %
|
||
|
||
Double Excitation Contribution : 7.1953 %
|
||
|
||
||T1||/||T2|| : 3.5914
|
||
|
||
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 | | 0.955757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.060167 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.059001 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.138919 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.068544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.192670
|
||
|
||
Printed all double excitations greater than 0.053648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.7097 %
|
||
|
||
Double Excitation Contribution : 61.2903 %
|
||
|
||
||T1||/||T2|| : 0.7947
|
||
|
||
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 | | -0.128093 |
|
||
| 6 5 | 1 1 | 66 | | 0.591613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.313823 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.313212 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.562729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.124434
|
||
|
||
Printed all double excitations greater than 0.156576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3767941049 10.2530891561
|
||
2 0.4508485436 12.2682129405
|
||
3 0.5121268300 13.9356799354
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.856718538662548
|
||
@@ 2 2 -108.782664099942878
|
||
@@ 2 3 -108.721385813545623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1328 % / 4.0892 %
|
||
|
||
||T1||/||T2|| : 4.7629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.959925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.120163 |
|
||
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | -0.042266 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.045829 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047232 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.090882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.195732
|
||
|
||
|
||
Printed all double excitations greater than 0.041095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9485 %
|
||
|
||
Double Excitation Contribution (+/-): 11.8828 % / 82.1687 %
|
||
|
||
||T1||/||T2|| : 0.2515
|
||
|
||
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 | | -0.087991 |
|
||
| 2 1 | 1 2 | 16 | | 0.195737 |
|
||
| 2 1 | 2 2 | 17 | | 0.051340 |
|
||
| 2 1 | 3 2 | 18 | | 0.051456 |
|
||
| 6 5 | 1 1 | 66 | | 0.065647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.329687 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.597995 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.628255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.048779
|
||
|
||
|
||
Printed all double excitations greater than 0.193960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.9054 %
|
||
|
||
Double Excitation Contribution (+/-): 35.4964 % / 45.5982 %
|
||
|
||
||T1||/||T2|| : 0.4828
|
||
|
||
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 | | -0.245152 |
|
||
| 6 5 | 1 1 | 66 | | 0.341260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.575914 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.506344 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.394874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.086961
|
||
|
||
|
||
Printed all double excitations greater than 0.180105
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4230391920 11.5114819899
|
||
2 0.5449111157 14.8277857291
|
||
3 0.5499657471 14.9653292455
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.810473451527116
|
||
@@ 3 2 -108.688601527867235
|
||
@@ 3 3 -108.683546896488991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.4634 %
|
||
|
||
Double Excitation Contribution : 44.5366 %
|
||
|
||
||T1||/||T2|| : 1.1160
|
||
|
||
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 | | 0.725720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.496766 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.176246 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.321127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.148948
|
||
|
||
Printed all double excitations greater than 0.133471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8047 %
|
||
|
||
Double Excitation Contribution : 7.1953 %
|
||
|
||
||T1||/||T2|| : 3.5914
|
||
|
||
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 | | 0.955757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.060167 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.059001 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.068544 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.138919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.192670
|
||
|
||
Printed all double excitations greater than 0.053648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.7097 %
|
||
|
||
Double Excitation Contribution : 61.2903 %
|
||
|
||
||T1||/||T2|| : 0.7947
|
||
|
||
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 | | -0.128093 |
|
||
| 7 5 | 1 1 | 66 | | 0.591613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.313823 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.562729 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.313212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.124434
|
||
|
||
Printed all double excitations greater than 0.156576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3767941049 10.2530891561
|
||
2 0.4508485436 12.2682129405
|
||
3 0.5121268300 13.9356799354
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.856718538662548
|
||
@@ 3 2 -108.782664099942878
|
||
@@ 3 3 -108.721385813545609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1328 % / 4.0892 %
|
||
|
||
||T1||/||T2|| : 4.7629
|
||
|
||
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 | | 0.959925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047232 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.045829 |
|
||
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | -0.042266 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.120163 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.090882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.195732
|
||
|
||
|
||
Printed all double excitations greater than 0.041095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9485 %
|
||
|
||
Double Excitation Contribution (+/-): 11.8828 % / 82.1687 %
|
||
|
||
||T1||/||T2|| : 0.2515
|
||
|
||
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 | | -0.087991 |
|
||
| 3 1 | 1 2 | 16 | | 0.195737 |
|
||
| 3 1 | 2 2 | 17 | | 0.051340 |
|
||
| 3 1 | 3 2 | 18 | | 0.051456 |
|
||
| 7 5 | 1 1 | 66 | | 0.065647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.597995 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.329687 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.628255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.048779
|
||
|
||
|
||
Printed all double excitations greater than 0.193960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.9054 %
|
||
|
||
Double Excitation Contribution (+/-): 35.4964 % / 45.5982 %
|
||
|
||
||T1||/||T2|| : 0.4828
|
||
|
||
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 | | -0.245152 |
|
||
| 7 5 | 1 1 | 66 | | 0.341260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.506344 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.575914 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.394874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.086961
|
||
|
||
|
||
Printed all double excitations greater than 0.180105
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4519385761 12.2978742344
|
||
2 0.5245125771 14.2727132595
|
||
3 0.5321898684 14.4816229828
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.781574067418475
|
||
@@ 4 2 -108.709000066407128
|
||
@@ 4 3 -108.701322775106448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0316 %
|
||
|
||
Double Excitation Contribution : 99.9684 %
|
||
|
||
||T1||/||T2|| : 0.0178
|
||
|
||
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 | | -0.012001 |
|
||
| 2 3 | 11 1 | 42 | | -0.003626 |
|
||
| 3 2 | 5 1 | 21 | | 0.012001 |
|
||
| 3 2 | 11 1 | 27 | | 0.003626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486702 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486700 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486702 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.003557
|
||
|
||
Printed all double excitations greater than 0.199968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.1250 %
|
||
|
||
Double Excitation Contribution : 82.8750 %
|
||
|
||
||T1||/||T2|| : 0.4546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.279738 |
|
||
| 3 2 | 1 1 | 17 | | -0.279738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.552358 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.246959 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.246959 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.552358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9427
|
||
|
||
Printed all single excitations greater than 0.082765
|
||
|
||
Printed all double excitations greater than 0.182071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9330 %
|
||
|
||
Double Excitation Contribution : 99.0670 %
|
||
|
||
||T1||/||T2|| : 0.0970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.064584 |
|
||
| 3 2 | 1 1 | 17 | | 0.064584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.324959 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.600964 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.600963 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.324959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.019318
|
||
|
||
Printed all double excitations greater than 0.199065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3900590324 10.6140461940
|
||
2 0.4487827643 12.2120002261
|
||
3 0.5460075063 14.8576200342
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.843453611191848
|
||
@@ 4 2 -108.784729879250591
|
||
@@ 4 3 -108.687505137295148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0805 % / 99.4212 %
|
||
|
||
||T1||/||T2|| : 0.0708
|
||
|
||
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 | | -0.044982 |
|
||
| 3 2 | 1 1 | 17 | | -0.044982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.488336 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476354 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.476354 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.488336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.014119
|
||
|
||
|
||
Printed all double excitations greater than 0.199501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1948 % / 97.3999 %
|
||
|
||
||T1||/||T2|| : 0.1570
|
||
|
||
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 | | -0.103691 |
|
||
| 3 2 | 1 1 | 17 | | 0.103691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.497593 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.459398 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.459398 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.497593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.031018
|
||
|
||
|
||
Printed all double excitations greater than 0.197580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.2498 %
|
||
|
||
Double Excitation Contribution (+/-): 3.4467 % / 55.3034 %
|
||
|
||
||T1||/||T2|| : 0.8379
|
||
|
||
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 | | 0.436393 |
|
||
| 3 2 | 1 1 | 17 | | -0.436393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.248388 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.306175 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.353614 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.353614 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.306176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
|
||
Printed all single excitations greater than 0.128452
|
||
|
||
|
||
Printed all double excitations greater than 0.153297
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2243315545 6.1043721210
|
||
2 0.3816705583 10.3857842030
|
||
3 0.5587941189 15.2055614634
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.009181089006347
|
||
@@ 5 2 -108.851842085267009
|
||
@@ 5 3 -108.674718524656356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5919 %
|
||
|
||
Double Excitation Contribution : 4.4081 %
|
||
|
||
||T1||/||T2|| : 4.6568
|
||
|
||
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 | | -0.683311 |
|
||
| 7 3 | 1 1 | 73 | | 0.683311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.052302 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.046929 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.052302 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.046929 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.044889 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.054225 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.044889 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.054225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195542
|
||
|
||
Printed all double excitations greater than 0.041991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8847 %
|
||
|
||
Double Excitation Contribution : 4.1153 %
|
||
|
||
||T1||/||T2|| : 4.8270
|
||
|
||
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 | | -0.398633 |
|
||
| 5 1 | 2 2 | 30 | | -0.404856 |
|
||
| 6 2 | 1 1 | 57 | | 0.544591 |
|
||
| 7 3 | 1 1 | 73 | | 0.544591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049266 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.195841
|
||
|
||
Printed all double excitations greater than 0.040572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1604 %
|
||
|
||
Double Excitation Contribution : 5.8396 %
|
||
|
||
||T1||/||T2|| : 4.0155
|
||
|
||
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 | | 0.870022 |
|
||
| 6 2 | 1 1 | 57 | | 0.235704 |
|
||
| 7 3 | 1 1 | 73 | | 0.235704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056632 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.065988 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.074213 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.074213 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.049358 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.049358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.194073
|
||
|
||
Printed all double excitations greater than 0.048331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0994038186 2.7049154994
|
||
2 0.1559893895 4.2446872116
|
||
3 0.4386853025 11.9372343136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.134108824964613
|
||
@@ 5 2 -109.077523254001250
|
||
@@ 5 3 -108.794827341046059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1727 % / 0.4272 %
|
||
|
||
||T1||/||T2|| : 12.8718
|
||
|
||
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 | | 0.689485 |
|
||
| 7 3 | 1 1 | 73 | | 0.689485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003468 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003106 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003468 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003106 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005673 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005900 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005056 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005673 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005900 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005056 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.007644 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003703 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.005186 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003191 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003411 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003865 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003398 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003483 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003483 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007497 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005186 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009589 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006226 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003191 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003736 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006745 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004975 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003514 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.007644 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003703 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003411 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003865 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003398 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003137 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003137 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005939 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004072 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005085 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003587 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003376 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005085 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003376 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010158 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004380 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003974 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006063 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010158 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006063 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003162 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004203 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003727 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003698 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003539 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011286 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003545 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003586 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003882 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006263 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004119 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006490 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004228 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010400 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006984 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003220 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010400 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006984 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006634 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003856 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003635 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003501 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003670 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005939 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004072 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010158 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003376 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003698 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003539 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005085 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003587 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003376 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006063 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010158 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004380 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003974 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006063 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004203 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003162 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003727 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005085 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010400 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006984 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003586 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003882 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006263 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004119 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006634 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003220 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003856 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003635 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006490 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004228 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010400 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006984 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011286 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003545 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003501 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003670 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.007497 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009589 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006226 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003736 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006745 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004975 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.199399
|
||
|
||
|
||
Printed all double excitations greater than 0.003098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0952 % / 0.5977 %
|
||
|
||
||T1||/||T2|| : 11.9713
|
||
|
||
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 | | 0.692815 |
|
||
| 7 3 | 1 1 | 73 | | -0.692815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003348 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003348 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005893 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005883 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005139 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005893 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005883 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005139 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.006944 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.014446 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.014458 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.010144 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.005688 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003563 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009755 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006671 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003752 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004749 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003694 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003849 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003958 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003396 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003396 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.014446 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.014458 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.010144 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.005688 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009755 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006671 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004749 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003694 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003849 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003958 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.006944 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003563 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003752 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005751 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004160 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004665 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003580 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010379 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004446 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004042 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006111 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003560 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003379 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003853 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003630 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004017 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003469 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011714 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003577 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003592 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006119 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003652 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003475 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004681 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006778 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004412 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003356 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010311 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006926 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003481 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003335 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003649 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005751 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004160 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003560 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004017 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003469 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004665 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003580 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010379 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004446 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004042 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006111 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003853 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003379 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003630 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003481 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.003592 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006119 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003652 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004681 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003356 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003475 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006778 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004412 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010311 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006926 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.011714 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003577 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003335 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003649 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004938 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005324 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006514 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005688 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004599 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005846 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004123 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004938 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005324 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006514 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005688 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004599 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005846 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199306
|
||
|
||
|
||
Printed all double excitations greater than 0.003330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2363 % / 1.1692 %
|
||
|
||
||T1||/||T2|| : 8.3756
|
||
|
||
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 | | 0.788497 |
|
||
| 5 1 | 2 2 | 30 | | 0.544554 |
|
||
| 5 1 | 3 2 | 31 | | 0.238746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.032015 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.032015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.023710
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2235701809 6.0836540900
|
||
2 0.4846704198 13.1885530089
|
||
3 0.6447580302 17.5447584832
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.009942462659424
|
||
@@ 6 2 -108.748842223729739
|
||
@@ 6 3 -108.588754613312148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3911 %
|
||
|
||
Double Excitation Contribution : 5.6089 %
|
||
|
||
||T1||/||T2|| : 4.1023
|
||
|
||
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 | | 0.958713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060900 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.128080 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.076675 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.049246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194310
|
||
|
||
Printed all double excitations greater than 0.047366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6476 %
|
||
|
||
Double Excitation Contribution : 4.3524 %
|
||
|
||
||T1||/||T2|| : 4.6879
|
||
|
||
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 | | 0.832782 |
|
||
| 5 2 | 2 1 | 34 | | 0.450310 |
|
||
| 5 2 | 3 1 | 35 | | 0.218204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.069687 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.045836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195599
|
||
|
||
Printed all double excitations greater than 0.041725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0238 %
|
||
|
||
Double Excitation Contribution : 6.9762 %
|
||
|
||
||T1||/||T2|| : 3.6516
|
||
|
||
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 | | -0.462868 |
|
||
| 5 2 | 2 1 | 34 | | 0.831884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.135260 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.065496 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | 0.055035 |
|
||
| 6 3 3 1 | 15 9 1 2 | 47 24 | 24428 | 0.059281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192898
|
||
|
||
Printed all double excitations greater than 0.052825
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1804281395 4.9096994249
|
||
2 0.4401741909 11.9777490288
|
||
3 0.6354641543 17.2918592545
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.053084504095310
|
||
@@ 6 2 -108.793338452613725
|
||
@@ 6 3 -108.598048489240384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2100 % / 1.0627 %
|
||
|
||
||T1||/||T2|| : 8.8076
|
||
|
||
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 | | 0.977776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.024204 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030369 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.045565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1438 % / 0.8406 %
|
||
|
||
||T1||/||T2|| : 10.0294
|
||
|
||
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 | | 0.795725 |
|
||
| 5 2 | 2 1 | 34 | | 0.521120 |
|
||
| 5 2 | 3 1 | 35 | | 0.257698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.027715 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.022929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2520 % / 1.6506 %
|
||
|
||
||T1||/||T2|| : 7.1805
|
||
|
||
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 | | -0.551919 |
|
||
| 5 2 | 2 1 | 34 | | 0.790351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.039238 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.039802 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.038303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198088
|
||
|
||
|
||
Printed all double excitations greater than 0.027587
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2235701809 6.0836540900
|
||
2 0.4846704198 13.1885530089
|
||
3 0.6447580302 17.5447584832
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.009942462659424
|
||
@@ 7 2 -108.748842223729753
|
||
@@ 7 3 -108.588754613312148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3911 %
|
||
|
||
Double Excitation Contribution : 5.6089 %
|
||
|
||
||T1||/||T2|| : 4.1023
|
||
|
||
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 | | 0.958713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060900 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.076675 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.128080 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194310
|
||
|
||
Printed all double excitations greater than 0.047366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6476 %
|
||
|
||
Double Excitation Contribution : 4.3524 %
|
||
|
||
||T1||/||T2|| : 4.6879
|
||
|
||
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 | | 0.832782 |
|
||
| 5 3 | 2 1 | 42 | | 0.450310 |
|
||
| 5 3 | 3 1 | 43 | | 0.218204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.069687 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.045836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195599
|
||
|
||
Printed all double excitations greater than 0.041725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0238 %
|
||
|
||
Double Excitation Contribution : 6.9762 %
|
||
|
||
||T1||/||T2|| : 3.6516
|
||
|
||
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 | | -0.462868 |
|
||
| 5 3 | 2 1 | 42 | | 0.831884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.135260 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.065496 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | 0.055035 |
|
||
| 6 1 3 2 | 15 17 1 1 | 47 47 | 25716 | 0.059281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192898
|
||
|
||
Printed all double excitations greater than 0.052825
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1804281395 4.9096994249
|
||
2 0.4401741909 11.9777490288
|
||
3 0.6354641543 17.2918592545
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.053084504095295
|
||
@@ 7 2 -108.793338452613725
|
||
@@ 7 3 -108.598048489240384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2100 % / 1.0627 %
|
||
|
||
||T1||/||T2|| : 8.8076
|
||
|
||
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 | | 0.977776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.024204 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.045565 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1438 % / 0.8406 %
|
||
|
||
||T1||/||T2|| : 10.0294
|
||
|
||
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 | | 0.795725 |
|
||
| 5 3 | 2 1 | 42 | | 0.521120 |
|
||
| 5 3 | 3 1 | 43 | | 0.257698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.027715 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.022929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2520 % / 1.6506 %
|
||
|
||
||T1||/||T2|| : 7.1805
|
||
|
||
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 | | -0.551919 |
|
||
| 5 3 | 2 1 | 42 | | 0.790351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.039238 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.039802 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.038303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198088
|
||
|
||
|
||
Printed all double excitations greater than 0.027587
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2030683073 5.5257697300
|
||
2 0.2243318007 6.1043788182
|
||
3 0.7269555097 19.7814656768
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.030444336276787
|
||
@@ 8 2 -109.009180842891666
|
||
@@ 8 3 -108.506557133890723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9302 %
|
||
|
||
Double Excitation Contribution : 3.0698 %
|
||
|
||
||T1||/||T2|| : 5.6192
|
||
|
||
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 | | 0.686911 |
|
||
| 7 2 | 1 1 | 17 | | -0.686911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010646 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.011183 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.009559 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010645 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.011183 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.009559 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010804 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.030225 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.017666 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.016346 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007840 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010917 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010176 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007808 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.023189 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.023296 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.016842 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.008266 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010917 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011860 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008307 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.012338 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007984 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.030225 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.017666 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.016346 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007840 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010917 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011860 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008307 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010176 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007808 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.012339 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007984 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010804 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.023189 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.023296 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.016842 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.008266 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010917 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011350 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008304 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020480 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.009742 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012025 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020480 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012025 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007031 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007528 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.009742 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007093 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007093 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009638 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009638 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021134 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021134 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014068 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014068 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007764 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011350 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008304 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.009742 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.009742 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020480 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012025 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020480 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012025 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007031 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007528 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021134 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007093 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009638 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007093 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009638 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021134 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014068 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014068 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007764 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010804 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.011530 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.007088 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010917 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.019065 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.015162 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.011034 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008523 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015029 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008699 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007022 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010917 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011860 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007585 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008307 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.012029 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.020792 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.012867 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010804 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.011034 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010917 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.012029 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.020792 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.011530 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008699 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.012867 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008523 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.007088 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010917 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011860 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007585 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008307 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.019065 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.015162 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015029 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196906
|
||
|
||
Printed all double excitations greater than 0.007008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5919 %
|
||
|
||
Double Excitation Contribution : 4.4081 %
|
||
|
||
||T1||/||T2|| : 4.6568
|
||
|
||
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 | | 0.683310 |
|
||
| 7 2 | 1 1 | 17 | | 0.683310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.044889 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.054225 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.044889 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.054225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195542
|
||
|
||
Printed all double excitations greater than 0.041991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8514 %
|
||
|
||
Double Excitation Contribution : 11.1486 %
|
||
|
||
||T1||/||T2|| : 2.8231
|
||
|
||
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 | | 0.655166 |
|
||
| 7 2 | 2 1 | 18 | | 0.655203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.083929 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.092088 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.083925 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.092091 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.110626 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.083268 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.083264 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.110622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.188522
|
||
|
||
Printed all double excitations greater than 0.066779
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1559887661 4.2446702480
|
||
2 0.1926465655 5.2421797103
|
||
3 0.7258994407 19.7527285777
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.077523877403692
|
||
@@ 8 2 -109.040866078057661
|
||
@@ 8 3 -108.507613202885707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0952 % / 0.5978 %
|
||
|
||
||T1||/||T2|| : 11.9711
|
||
|
||
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 | | 0.692814 |
|
||
| 7 2 | 1 1 | 17 | | 0.692814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.003348 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003348 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005892 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005883 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005139 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005892 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005883 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005139 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.008023 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007215 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005415 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005547 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003905 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.013371 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008951 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007916 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003862 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.008023 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.007215 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005415 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005547 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003905 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.013371 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008951 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007916 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003862 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005752 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004160 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010380 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004018 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003467 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003580 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006111 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003559 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004446 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004042 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003379 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003853 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003631 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004665 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011712 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003577 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003592 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003476 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006119 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003652 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004681 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003481 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006775 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004412 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004599 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003356 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010311 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006926 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003334 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003649 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005752 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004160 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003580 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004665 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003559 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004446 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004042 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010380 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006111 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003853 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003379 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003631 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004018 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003467 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010311 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003592 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006119 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003652 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003476 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004681 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003356 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006775 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004412 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003481 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004599 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006926 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011712 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003577 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003334 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003649 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004938 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005325 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.007586 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006028 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.004468 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006839 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004044 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005688 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003564 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005847 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003397 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003752 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004123 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006722 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003863 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004938 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005325 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.004468 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005688 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006722 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004044 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003863 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003564 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005847 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003397 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003752 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004123 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.007586 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006028 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
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 : 5.2422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1141 % / 0.9894 %
|
||
|
||
||T1||/||T2|| : 9.4672
|
||
|
||
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 | | -0.693566 |
|
||
| 7 2 | 1 1 | 17 | | 0.693566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.022277 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.027108 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.022277 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.027108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.021009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2738 % / 2.6174 %
|
||
|
||
||T1||/||T2|| : 5.7955
|
||
|
||
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 | | 0.681365 |
|
||
| 7 2 | 2 1 | 18 | | 0.681364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.048785 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.048785 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.035818 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.035060 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035060 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.035818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.197088
|
||
|
||
|
||
Printed all double excitations greater than 0.034007
|
||
|
||
|
||
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 : -109.2335126435479111
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2845791589812023
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2727425891090860
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2743909011837786
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2747570366478698
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2749481295816452
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2750444404826169
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2750821579427765
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2750888558554010
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2750905526878853
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2750902610707726
|
||
Iter. 11: Coupled cluster CC3 energy : -109.2750907856130453
|
||
Iter. 12: Coupled cluster CC3 energy : -109.2750908430859340
|
||
Iter. 13: Coupled cluster CC3 energy : -109.2750909276874012
|
||
Iter. 14: Coupled cluster CC3 energy : -109.2750909419987835
|
||
Iter. 15: Coupled cluster CC3 energy : -109.2750909541894373
|
||
Iter. 16: Coupled cluster CC3 energy : -109.2750909542312741
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.275090954231
|
||
Final 2-norm of the CC vector function: 1.18875527D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7694569189
|
||
|
||
Total RSTAR energy: -109.2335126435
|
||
|
||
Total CC3 energy: -109.2750909542
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.532190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3069816842 8.3533965550
|
||
2 0.4362420435 11.8707498536
|
||
3 0.4515064270 12.2861148589
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.968109270001960
|
||
@@ 1 2 -108.838848910753200
|
||
@@ 1 3 -108.823584527212446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0155 %
|
||
|
||
Double Excitation Contribution : 98.9845 %
|
||
|
||
||T1||/||T2|| : 0.1013
|
||
|
||
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 | | 0.026990 |
|
||
| 2 2 | 1 1 | 55 | | -0.059121 |
|
||
| 2 2 | 2 1 | 56 | | -0.021983 |
|
||
| 3 3 | 1 1 | 70 | | -0.059121 |
|
||
| 3 3 | 2 1 | 71 | | -0.021983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.373761 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.373761 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9292
|
||
|
||
Printed all single excitations greater than 0.020154
|
||
|
||
Printed all double excitations greater than 0.198982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2771 %
|
||
|
||
Double Excitation Contribution : 99.7229 %
|
||
|
||
||T1||/||T2|| : 0.0527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 30 | | -0.015528 |
|
||
| 2 2 | 1 1 | 55 | | -0.029547 |
|
||
| 2 2 | 2 1 | 56 | | -0.012002 |
|
||
| 3 3 | 1 1 | 70 | | 0.029547 |
|
||
| 3 3 | 2 1 | 71 | | 0.012002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.207166 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.207166 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.609448 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.609448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9116
|
||
|
||
Printed all single excitations greater than 0.010528
|
||
|
||
Printed all double excitations greater than 0.199723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.4780 %
|
||
|
||
Double Excitation Contribution : 91.5220 %
|
||
|
||
||T1||/||T2|| : 0.3044
|
||
|
||
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 | | -0.189982 |
|
||
| 2 2 | 2 1 | 56 | | -0.058649 |
|
||
| 3 3 | 1 1 | 70 | | 0.189982 |
|
||
| 3 3 | 2 1 | 71 | | 0.058649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.509294 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.509294 |
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.215303 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.215303 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.289988 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.289988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9267
|
||
|
||
Printed all single excitations greater than 0.058234
|
||
|
||
Printed all double excitations greater than 0.191334
|
||
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= 0.451506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309618 8.425126
|
||
2 0.439607 11.962310
|
||
3 0.453989 12.353672
|
||
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= 0.453989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309542 8.423054
|
||
2 0.439509 11.959652
|
||
3 0.453921 12.351831
|
||
|
||
Converged root to diff. 0.000068 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.821169491880667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0300 %
|
||
|
||
Double Excitation Contribution : 98.9700 %
|
||
|
||
||T1||/||T2|| : 0.1020
|
||
|
||
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 | | 0.026671 |
|
||
| 2 2 | 1 1 | 55 | | -0.059613 |
|
||
| 2 2 | 2 1 | 56 | | -0.022148 |
|
||
| 3 3 | 1 1 | 70 | | -0.059613 |
|
||
| 3 3 | 2 1 | 71 | | -0.022148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.373882 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.373882 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.020298
|
||
|
||
Printed all double excitations greater than 0.198967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2658 %
|
||
|
||
Double Excitation Contribution : 99.7342 %
|
||
|
||
||T1||/||T2|| : 0.0516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 30 | | -0.014852 |
|
||
| 2 2 | 1 1 | 55 | | -0.029093 |
|
||
| 2 2 | 2 1 | 56 | | -0.011582 |
|
||
| 3 3 | 1 1 | 70 | | 0.029093 |
|
||
| 3 3 | 2 1 | 71 | | 0.011582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.614890 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.614890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8708
|
||
|
||
Printed all single excitations greater than 0.010310
|
||
|
||
Printed all double excitations greater than 0.199734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9811 %
|
||
|
||
Double Excitation Contribution : 91.0189 %
|
||
|
||
||T1||/||T2|| : 0.3141
|
||
|
||
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 | | -0.195915 |
|
||
| 3 3 | 1 1 | 70 | | 0.195915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.513932 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.513932 |
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.211322 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.211322 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.279433 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.279433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9222
|
||
|
||
Printed all single excitations greater than 0.059937
|
||
|
||
Printed all double excitations greater than 0.190808
|
||
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= 0.439509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309997 8.435452
|
||
2 0.440086 11.975351
|
||
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= 0.440086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309980 8.434974
|
||
2 0.440064 11.974743
|
||
|
||
Converged root to diff. 0.000022 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.835027230771558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0316 %
|
||
|
||
Double Excitation Contribution : 98.9684 %
|
||
|
||
||T1||/||T2|| : 0.1021
|
||
|
||
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 | | 0.026646 |
|
||
| 2 2 | 1 1 | 55 | | -0.059661 |
|
||
| 2 2 | 2 1 | 56 | | -0.022181 |
|
||
| 3 3 | 1 1 | 70 | | -0.059661 |
|
||
| 3 3 | 2 1 | 71 | | -0.022181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.373898 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.373898 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.020313
|
||
|
||
Printed all double excitations greater than 0.198966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2665 %
|
||
|
||
Double Excitation Contribution : 99.7335 %
|
||
|
||
||T1||/||T2|| : 0.0517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 30 | | -0.014763 |
|
||
| 2 2 | 1 1 | 55 | | -0.029187 |
|
||
| 2 2 | 2 1 | 56 | | -0.011581 |
|
||
| 3 3 | 1 1 | 70 | | 0.029187 |
|
||
| 3 3 | 2 1 | 71 | | 0.011581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.615463 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.615463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8717
|
||
|
||
Printed all single excitations greater than 0.010325
|
||
|
||
Printed all double excitations greater than 0.199733
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.309980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313903 8.541733
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313796 8.538811
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313799 8.538893
|
||
|
||
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 -108.961292414630776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0537 %
|
||
|
||
Double Excitation Contribution : 98.9463 %
|
||
|
||
||T1||/||T2|| : 0.1032
|
||
|
||
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 | | 0.026219 |
|
||
| 2 2 | 1 1 | 55 | | -0.060392 |
|
||
| 2 2 | 2 1 | 56 | | -0.022423 |
|
||
| 3 3 | 1 1 | 70 | | -0.060392 |
|
||
| 3 3 | 2 1 | 71 | | -0.022423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.374122 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.374122 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.757727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
Printed all single excitations greater than 0.020530
|
||
|
||
Printed all double excitations greater than 0.198943
|
||
|
||
--------------------------
|
||
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= 0.565895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3083436997 8.3904588822
|
||
2 0.4762665964 12.9598733398
|
||
3 0.4782019843 13.0125379235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.966747254495047
|
||
@@ 1 2 -108.798824357875077
|
||
@@ 1 3 -108.796888969978809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0698 % / 99.5753 %
|
||
|
||
||T1||/||T2|| : 0.0597
|
||
|
||
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 | | 0.037326 |
|
||
| 3 3 | 1 1 | 70 | | -0.037326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.965015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.011915
|
||
|
||
|
||
Printed all double excitations greater than 0.199645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4134 %
|
||
|
||
Double Excitation Contribution (+/-): 7.8473 % / 80.7393 %
|
||
|
||
||T1||/||T2|| : 0.3589
|
||
|
||
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 | | -0.219788 |
|
||
| 2 2 | 2 1 | 56 | | -0.069288 |
|
||
| 3 3 | 1 1 | 70 | | 0.219788 |
|
||
| 3 3 | 2 1 | 71 | | 0.069288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.853714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9138
|
||
|
||
|
||
Printed all single excitations greater than 0.067567
|
||
|
||
|
||
Printed all double excitations greater than 0.188241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.3375 %
|
||
|
||
Double Excitation Contribution (+/-): 81.7341 % / 11.9284 %
|
||
|
||
||T1||/||T2|| : 0.2601
|
||
|
||
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 | | 0.067836 |
|
||
| 2 2 | 1 1 | 55 | | -0.135108 |
|
||
| 3 3 | 1 1 | 70 | | -0.135108 |
|
||
| 5 5 | 1 1 | 85 | | -0.086717 |
|
||
| 5 5 | 2 1 | 86 | | -0.066362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.848692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8794
|
||
|
||
|
||
Printed all single excitations greater than 0.050349
|
||
|
||
|
||
Printed all double excitations greater than 0.193559
|
||
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= 0.478202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311191 8.467938
|
||
2 0.479674 13.052594
|
||
3 0.481927 13.113910
|
||
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= 0.481927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311073 8.464735
|
||
2 0.479534 13.048795
|
||
3 0.481773 13.109724
|
||
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= 0.481773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311078 8.464867
|
||
2 0.479539 13.048922
|
||
3 0.481779 13.109873
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.793311983977617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0697 % / 99.5732 %
|
||
|
||
||T1||/||T2|| : 0.0599
|
||
|
||
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 | | 0.037446 |
|
||
| 3 3 | 1 1 | 70 | | -0.037446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.964910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.011951
|
||
|
||
|
||
Printed all double excitations greater than 0.199643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.3874 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7355 % / 79.8771 %
|
||
|
||
||T1||/||T2|| : 0.3760
|
||
|
||
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 | | -0.230019 |
|
||
| 3 3 | 1 1 | 70 | | 0.230019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.849110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9093
|
||
|
||
|
||
Printed all single excitations greater than 0.070391
|
||
|
||
|
||
Printed all double excitations greater than 0.187203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.1417 %
|
||
|
||
Double Excitation Contribution (+/-): 81.0561 % / 11.8022 %
|
||
|
||
||T1||/||T2|| : 0.2773
|
||
|
||
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 | | 0.070015 |
|
||
| 2 2 | 1 1 | 55 | | -0.147337 |
|
||
| 3 3 | 1 1 | 70 | | -0.147337 |
|
||
| 5 5 | 1 1 | 85 | | -0.087910 |
|
||
| 5 5 | 2 1 | 86 | | -0.066874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.845290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8804
|
||
|
||
|
||
Printed all single excitations greater than 0.053448
|
||
|
||
|
||
Printed all double excitations greater than 0.192726
|
||
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= 0.479539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311149 8.466788
|
||
2 0.479607 13.050762
|
||
|
||
Converged root to diff. -0.000068 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.795484271095091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0697 % / 99.5731 %
|
||
|
||
||T1||/||T2|| : 0.0599
|
||
|
||
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 | | 0.037449 |
|
||
| 3 3 | 1 1 | 70 | | -0.037449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.964909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.011952
|
||
|
||
|
||
Printed all double excitations greater than 0.199643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.3873 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7355 % / 79.8771 %
|
||
|
||
||T1||/||T2|| : 0.3760
|
||
|
||
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 | | -0.230018 |
|
||
| 3 3 | 1 1 | 70 | | 0.230018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.849110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9093
|
||
|
||
|
||
Printed all single excitations greater than 0.070391
|
||
|
||
|
||
Printed all double excitations greater than 0.187203
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316156 8.603052
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316015 8.599208
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316019 8.599317
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.959071876780442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0697 % / 99.5692 %
|
||
|
||
||T1||/||T2|| : 0.0602
|
||
|
||
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 | | 0.037679 |
|
||
| 3 3 | 1 1 | 70 | | -0.037679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.964733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.012019
|
||
|
||
|
||
Printed all double excitations greater than 0.199639
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.549966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3546890078 9.6515788671
|
||
2 0.4663254408 12.6893607365
|
||
3 0.5014888805 13.6462066044
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.920401946400347
|
||
@@ 2 2 -108.808765513430600
|
||
@@ 2 3 -108.773602073727560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.3225 %
|
||
|
||
Double Excitation Contribution : 78.6775 %
|
||
|
||
||T1||/||T2|| : 0.5206
|
||
|
||
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 | | 0.445208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.212082 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.646300 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.505900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.092353
|
||
|
||
Printed all double excitations greater than 0.177401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.4879 %
|
||
|
||
Double Excitation Contribution : 87.5121 %
|
||
|
||
||T1||/||T2|| : 0.3778
|
||
|
||
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 | | 0.079658 |
|
||
| 6 5 | 1 1 | 66 | | 0.331973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.306953 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.765278 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.352879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.070677
|
||
|
||
Printed all double excitations greater than 0.187096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.3352 %
|
||
|
||
Double Excitation Contribution : 39.6648 %
|
||
|
||
||T1||/||T2|| : 1.2333
|
||
|
||
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 | | -0.180746 |
|
||
| 6 5 | 1 1 | 66 | | 0.738473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.286675 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.159168 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.235236 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.323096 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.198814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.155352
|
||
|
||
Printed all double excitations greater than 0.125960
|
||
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= 0.501489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356588 9.703253
|
||
2 0.468293 12.742909
|
||
3 0.502752 13.680579
|
||
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= 0.502752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356533 9.701753
|
||
2 0.468247 12.741663
|
||
3 0.502737 13.680164
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.772354180242914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.8042 %
|
||
|
||
Double Excitation Contribution : 78.1958 %
|
||
|
||
||T1||/||T2|| : 0.5281
|
||
|
||
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 | | 0.450300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.211513 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.644641 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.503580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.093390
|
||
|
||
Printed all double excitations greater than 0.176857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1433 %
|
||
|
||
Double Excitation Contribution : 86.8567 %
|
||
|
||
||T1||/||T2|| : 0.3890
|
||
|
||
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 | | 0.081977 |
|
||
| 6 5 | 1 1 | 66 | | 0.340893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.298838 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.761555 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.357773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.072507
|
||
|
||
Printed all double excitations greater than 0.186394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.9630 %
|
||
|
||
Double Excitation Contribution : 40.0370 %
|
||
|
||
||T1||/||T2|| : 1.2238
|
||
|
||
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 | | -0.185885 |
|
||
| 6 5 | 1 1 | 66 | | 0.734847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.280251 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.157854 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.245933 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.328501 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.197683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
Printed all single excitations greater than 0.154872
|
||
|
||
Printed all double excitations greater than 0.126550
|
||
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= 0.468247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357839 9.737289
|
||
2 0.469595 12.778325
|
||
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= 0.469595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357786 9.735865
|
||
2 0.469547 12.777019
|
||
|
||
Converged root to diff. 0.000048 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.805544116178297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.1446 %
|
||
|
||
Double Excitation Contribution : 77.8554 %
|
||
|
||
||T1||/||T2|| : 0.5333
|
||
|
||
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 | | 0.453871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.211197 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.643452 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.501905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.094116
|
||
|
||
Printed all double excitations greater than 0.176471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6336 %
|
||
|
||
Double Excitation Contribution : 86.3664 %
|
||
|
||
||T1||/||T2|| : 0.3973
|
||
|
||
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 | | 0.083361 |
|
||
| 6 5 | 1 1 | 66 | | 0.347503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.293089 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.758678 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.361232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.073847
|
||
|
||
Printed all double excitations greater than 0.185867
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.357786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361719 9.842887
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361593 9.839458
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361598 9.839575
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.913493231429072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.1810 %
|
||
|
||
Double Excitation Contribution : 76.8190 %
|
||
|
||
||T1||/||T2|| : 0.5493
|
||
|
||
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 | | 0.464572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210136 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.639923 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.496702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.096293
|
||
|
||
Printed all double excitations greater than 0.175293
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.512127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3433388605 9.3427256484
|
||
2 0.3552425065 9.6666403325
|
||
3 0.4134204838 11.2497436242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.931752093688559
|
||
@@ 2 2 -108.919848447717513
|
||
@@ 2 3 -108.861670470458506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.4807 %
|
||
|
||
Double Excitation Contribution (+/-): 5.8458 % / 65.6735 %
|
||
|
||
||T1||/||T2|| : 0.6310
|
||
|
||
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 | | 0.108279 |
|
||
| 6 5 | 1 1 | 66 | | -0.510524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.229259 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.446146 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.624776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.106735
|
||
|
||
|
||
Printed all double excitations greater than 0.169138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.8165 %
|
||
|
||
Double Excitation Contribution (+/-): 12.2034 % / 26.9801 %
|
||
|
||
||T1||/||T2|| : 1.2458
|
||
|
||
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 | | 0.761795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.336655 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.350439 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.345040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.155970
|
||
|
||
|
||
Printed all double excitations greater than 0.125193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9543 %
|
||
|
||
Double Excitation Contribution (+/-): 15.5899 % / 15.4559 %
|
||
|
||
||T1||/||T2|| : 1.4903
|
||
|
||
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 | | 0.810365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.382436 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.209633 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.113523 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.262851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.166077
|
||
|
||
|
||
Printed all double excitations greater than 0.111437
|
||
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= 0.413420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347195 9.447664
|
||
2 0.358450 9.753932
|
||
3 0.416386 11.330445
|
||
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= 0.416386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347090 9.444801
|
||
2 0.358359 9.751438
|
||
3 0.416301 11.328114
|
||
|
||
Converged root to diff. 0.000086 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.858790407605227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.8324 %
|
||
|
||
Double Excitation Contribution (+/-): 4.8713 % / 61.2963 %
|
||
|
||
||T1||/||T2|| : 0.7151
|
||
|
||
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 | | -0.559732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.208480 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.417081 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.608839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.116331
|
||
|
||
|
||
Printed all double excitations greater than 0.162687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.2337 %
|
||
|
||
Double Excitation Contribution (+/-): 12.2440 % / 28.5223 %
|
||
|
||
||T1||/||T2|| : 1.2054
|
||
|
||
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 | | 0.750696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.337074 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.332375 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.373650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.153927
|
||
|
||
|
||
Printed all double excitations greater than 0.127697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.2656 %
|
||
|
||
Double Excitation Contribution (+/-): 16.7920 % / 16.9424 %
|
||
|
||
||T1||/||T2|| : 1.4015
|
||
|
||
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 | | 0.794296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.396951 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.230482 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.276577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.162807
|
||
|
||
|
||
Printed all double excitations greater than 0.116163
|
||
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= 0.358359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349157 9.501041
|
||
2 0.360112 9.799133
|
||
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= 0.360112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349103 9.499570
|
||
2 0.360085 9.798405
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.915006201682573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.3012 %
|
||
|
||
Double Excitation Contribution (+/-): 4.3161 % / 58.3827 %
|
||
|
||
||T1||/||T2|| : 0.7713
|
||
|
||
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 | | -0.589487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.195680 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.398049 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.597087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.122149
|
||
|
||
|
||
Printed all double excitations greater than 0.158365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.8379 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3195 % / 29.8426 %
|
||
|
||
||T1||/||T2|| : 1.1712
|
||
|
||
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 | | 0.741001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.338036 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.321772 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.390765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.152102
|
||
|
||
|
||
Printed all double excitations greater than 0.129865
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349473 9.509646
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349463 9.509362
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.925628304554493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.0372 %
|
||
|
||
Double Excitation Contribution (+/-): 4.1985 % / 57.7643 %
|
||
|
||
||T1||/||T2|| : 0.7835
|
||
|
||
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 | | -0.595625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.192861 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.393875 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.594551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
|
||
Printed all single excitations greater than 0.123349
|
||
|
||
|
||
Printed all double excitations greater than 0.157433
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.549966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3546890078 9.6515788671
|
||
2 0.4663254408 12.6893607365
|
||
3 0.5014888805 13.6462066044
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.920401946400347
|
||
@@ 3 2 -108.808765513430600
|
||
@@ 3 3 -108.773602073727560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.3225 %
|
||
|
||
Double Excitation Contribution : 78.6775 %
|
||
|
||
||T1||/||T2|| : 0.5206
|
||
|
||
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 | | 0.445208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.646300 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.212082 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.505900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.092353
|
||
|
||
Printed all double excitations greater than 0.177401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.4879 %
|
||
|
||
Double Excitation Contribution : 87.5121 %
|
||
|
||
||T1||/||T2|| : 0.3778
|
||
|
||
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 | | 0.079658 |
|
||
| 7 5 | 1 1 | 66 | | 0.331973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.306953 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.352879 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.765278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.070677
|
||
|
||
Printed all double excitations greater than 0.187096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.3352 %
|
||
|
||
Double Excitation Contribution : 39.6648 %
|
||
|
||
||T1||/||T2|| : 1.2333
|
||
|
||
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 | | -0.180746 |
|
||
| 7 5 | 1 1 | 66 | | 0.738473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.235236 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.159168 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.286675 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.198814 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.323096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.155352
|
||
|
||
Printed all double excitations greater than 0.125960
|
||
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= 0.501489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356588 9.703253
|
||
2 0.468293 12.742909
|
||
3 0.502752 13.680579
|
||
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= 0.502752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356533 9.701753
|
||
2 0.468247 12.741663
|
||
3 0.502737 13.680164
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.772354180242914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.8042 %
|
||
|
||
Double Excitation Contribution : 78.1958 %
|
||
|
||
||T1||/||T2|| : 0.5281
|
||
|
||
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 | | 0.450300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.644641 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.211513 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.503580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.093390
|
||
|
||
Printed all double excitations greater than 0.176857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1433 %
|
||
|
||
Double Excitation Contribution : 86.8567 %
|
||
|
||
||T1||/||T2|| : 0.3890
|
||
|
||
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 | | 0.081977 |
|
||
| 7 5 | 1 1 | 66 | | 0.340893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.298838 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.357773 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.761555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.072507
|
||
|
||
Printed all double excitations greater than 0.186394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.9630 %
|
||
|
||
Double Excitation Contribution : 40.0370 %
|
||
|
||
||T1||/||T2|| : 1.2238
|
||
|
||
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 | | -0.185885 |
|
||
| 7 5 | 1 1 | 66 | | 0.734847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.245933 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.157854 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.280251 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.197683 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.328501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
Printed all single excitations greater than 0.154872
|
||
|
||
Printed all double excitations greater than 0.126550
|
||
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= 0.468247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357839 9.737289
|
||
2 0.469595 12.778325
|
||
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= 0.469595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357786 9.735865
|
||
2 0.469547 12.777019
|
||
|
||
Converged root to diff. 0.000048 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.805544116178297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.1446 %
|
||
|
||
Double Excitation Contribution : 77.8554 %
|
||
|
||
||T1||/||T2|| : 0.5333
|
||
|
||
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 | | 0.453871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.643452 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.211197 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.501905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.094116
|
||
|
||
Printed all double excitations greater than 0.176471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6336 %
|
||
|
||
Double Excitation Contribution : 86.3664 %
|
||
|
||
||T1||/||T2|| : 0.3973
|
||
|
||
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 | | 0.083361 |
|
||
| 7 5 | 1 1 | 66 | | 0.347503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.293089 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.361232 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.758678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.073847
|
||
|
||
Printed all double excitations greater than 0.185867
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.357786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361719 9.842887
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361593 9.839458
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361598 9.839575
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.913493231429086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.1810 %
|
||
|
||
Double Excitation Contribution : 76.8190 %
|
||
|
||
||T1||/||T2|| : 0.5493
|
||
|
||
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 | | 0.464572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.639923 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210136 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.496702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.096293
|
||
|
||
Printed all double excitations greater than 0.175293
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.512127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3433388605 9.3427256484
|
||
2 0.3552425065 9.6666403325
|
||
3 0.4134204838 11.2497436242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.931752093688559
|
||
@@ 3 2 -108.919848447717513
|
||
@@ 3 3 -108.861670470458506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.4807 %
|
||
|
||
Double Excitation Contribution (+/-): 5.8458 % / 65.6735 %
|
||
|
||
||T1||/||T2|| : 0.6310
|
||
|
||
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 | | 0.108279 |
|
||
| 7 5 | 1 1 | 66 | | -0.510524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.446146 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.229259 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.624776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.106735
|
||
|
||
|
||
Printed all double excitations greater than 0.169138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.8165 %
|
||
|
||
Double Excitation Contribution (+/-): 12.2034 % / 26.9801 %
|
||
|
||
||T1||/||T2|| : 1.2458
|
||
|
||
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 | | 0.761795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.345040 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.350439 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.336655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.155970
|
||
|
||
|
||
Printed all double excitations greater than 0.125193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9543 %
|
||
|
||
Double Excitation Contribution (+/-): 15.5899 % / 15.4559 %
|
||
|
||
||T1||/||T2|| : 1.4903
|
||
|
||
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 | | 0.810365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.113523 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.209633 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.382436 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.262851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.166077
|
||
|
||
|
||
Printed all double excitations greater than 0.111437
|
||
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= 0.413420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347195 9.447664
|
||
2 0.358450 9.753932
|
||
3 0.416386 11.330445
|
||
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= 0.416386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347090 9.444801
|
||
2 0.358359 9.751438
|
||
3 0.416301 11.328114
|
||
|
||
Converged root to diff. 0.000086 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.858790407605227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.8324 %
|
||
|
||
Double Excitation Contribution (+/-): 4.8713 % / 61.2963 %
|
||
|
||
||T1||/||T2|| : 0.7151
|
||
|
||
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 | | -0.559732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.417081 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.208480 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.608839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.116331
|
||
|
||
|
||
Printed all double excitations greater than 0.162687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.2337 %
|
||
|
||
Double Excitation Contribution (+/-): 12.2440 % / 28.5223 %
|
||
|
||
||T1||/||T2|| : 1.2054
|
||
|
||
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 | | 0.750696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.373650 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.332375 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.337074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.153927
|
||
|
||
|
||
Printed all double excitations greater than 0.127697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.2656 %
|
||
|
||
Double Excitation Contribution (+/-): 16.7920 % / 16.9424 %
|
||
|
||
||T1||/||T2|| : 1.4015
|
||
|
||
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 | | 0.794296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.230482 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.396951 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.276577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.162807
|
||
|
||
|
||
Printed all double excitations greater than 0.116163
|
||
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= 0.358359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349157 9.501041
|
||
2 0.360112 9.799133
|
||
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= 0.360112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349103 9.499570
|
||
2 0.360085 9.798405
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.915006201682587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.3012 %
|
||
|
||
Double Excitation Contribution (+/-): 4.3161 % / 58.3827 %
|
||
|
||
||T1||/||T2|| : 0.7713
|
||
|
||
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 | | -0.589487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.398049 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.195680 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.597087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.122149
|
||
|
||
|
||
Printed all double excitations greater than 0.158365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.8379 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3195 % / 29.8426 %
|
||
|
||
||T1||/||T2|| : 1.1712
|
||
|
||
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 | | 0.741001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.390765 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.321772 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.338036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.152102
|
||
|
||
|
||
Printed all double excitations greater than 0.129865
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349473 9.509646
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349463 9.509362
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.925628304554493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.0372 %
|
||
|
||
Double Excitation Contribution (+/-): 4.1985 % / 57.7643 %
|
||
|
||
||T1||/||T2|| : 0.7835
|
||
|
||
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 | | -0.595625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.393875 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.192861 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.594551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
|
||
Printed all single excitations greater than 0.123349
|
||
|
||
|
||
Printed all double excitations greater than 0.157433
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.532190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3755075084 10.2180790860
|
||
2 0.4362418821 11.8707454618
|
||
3 0.4515060754 12.2861052911
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.899583445785936
|
||
@@ 4 2 -108.838849072151433
|
||
@@ 4 3 -108.823584878820441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0284 %
|
||
|
||
Double Excitation Contribution : 99.9716 %
|
||
|
||
||T1||/||T2|| : 0.0169
|
||
|
||
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 | | -0.011318 |
|
||
| 2 3 | 11 1 | 42 | | -0.003600 |
|
||
| 3 2 | 5 1 | 21 | | 0.011318 |
|
||
| 3 2 | 11 1 | 27 | | 0.003600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486563 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486563 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486563 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.003371
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1454 %
|
||
|
||
Double Excitation Contribution : 99.8546 %
|
||
|
||
||T1||/||T2|| : 0.0382
|
||
|
||
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 | | 0.021407 |
|
||
| 2 3 | 2 1 | 33 | | 0.008696 |
|
||
| 3 2 | 1 1 | 17 | | 0.021407 |
|
||
| 3 2 | 2 1 | 18 | | 0.008696 |
|
||
| 4 1 | 1 2 | 9 | | 0.011250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.300158 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.305657 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.577348 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.577348 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.305657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.007627
|
||
|
||
Printed all double excitations greater than 0.199855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7525 %
|
||
|
||
Double Excitation Contribution : 95.2475 %
|
||
|
||
||T1||/||T2|| : 0.2234
|
||
|
||
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 | | -0.142241 |
|
||
| 2 3 | 2 1 | 33 | | -0.043912 |
|
||
| 3 2 | 1 1 | 17 | | -0.142241 |
|
||
| 3 2 | 2 1 | 18 | | -0.043912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.322382 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.598435 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.598435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9298
|
||
|
||
Printed all single excitations greater than 0.043600
|
||
|
||
Printed all double excitations greater than 0.195190
|
||
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= 0.451506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377900 10.283169
|
||
2 0.439607 11.962319
|
||
3 0.453989 12.353679
|
||
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= 0.453989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377828 10.281211
|
||
2 0.439508 11.959620
|
||
3 0.453915 12.351665
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.821175613187876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0285 %
|
||
|
||
Double Excitation Contribution : 99.9715 %
|
||
|
||
||T1||/||T2|| : 0.0169
|
||
|
||
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 | | -0.011336 |
|
||
| 2 3 | 11 1 | 42 | | -0.003603 |
|
||
| 3 2 | 5 1 | 21 | | 0.011336 |
|
||
| 3 2 | 11 1 | 27 | | 0.003603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486518 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486518 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486518 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.003376
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1397 %
|
||
|
||
Double Excitation Contribution : 99.8603 %
|
||
|
||
||T1||/||T2|| : 0.0374
|
||
|
||
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 | | 0.021101 |
|
||
| 2 3 | 2 1 | 33 | | 0.008401 |
|
||
| 3 2 | 1 1 | 17 | | 0.021101 |
|
||
| 3 2 | 2 1 | 18 | | 0.008401 |
|
||
| 4 1 | 1 2 | 9 | | 0.010765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.284290 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.313717 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.577076 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.577076 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.313717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.007476
|
||
|
||
Printed all double excitations greater than 0.199860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0520 %
|
||
|
||
Double Excitation Contribution : 94.9480 %
|
||
|
||
||T1||/||T2|| : 0.2307
|
||
|
||
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 | | -0.146938 |
|
||
| 3 2 | 1 1 | 17 | | -0.146938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.316930 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.595020 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.595020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9229
|
||
|
||
Printed all single excitations greater than 0.044953
|
||
|
||
Printed all double excitations greater than 0.194883
|
||
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= 0.439508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378244 10.292549
|
||
2 0.440086 11.975350
|
||
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= 0.440086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378228 10.292097
|
||
2 0.440063 11.974732
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.835027645885077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0285 %
|
||
|
||
Double Excitation Contribution : 99.9715 %
|
||
|
||
||T1||/||T2|| : 0.0169
|
||
|
||
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 | | -0.011333 |
|
||
| 2 3 | 11 1 | 42 | | -0.003602 |
|
||
| 3 2 | 5 1 | 21 | | 0.011333 |
|
||
| 3 2 | 11 1 | 27 | | 0.003602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486511 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486511 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486511 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.003375
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1403 %
|
||
|
||
Double Excitation Contribution : 99.8597 %
|
||
|
||
||T1||/||T2|| : 0.0375
|
||
|
||
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 | | 0.021186 |
|
||
| 2 3 | 2 1 | 33 | | 0.008407 |
|
||
| 3 2 | 1 1 | 17 | | 0.021186 |
|
||
| 3 2 | 2 1 | 18 | | 0.008407 |
|
||
| 4 1 | 1 2 | 9 | | 0.010701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.282105 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.314334 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.577263 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.577263 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.314334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.007492
|
||
|
||
Printed all double excitations greater than 0.199860
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.378228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379963 10.339306
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.379963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379915 10.338003
|
||
|
||
Converged root to diff. 0.000048 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.895176314902528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0285 %
|
||
|
||
Double Excitation Contribution : 99.9715 %
|
||
|
||
||T1||/||T2|| : 0.0169
|
||
|
||
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 | | -0.011349 |
|
||
| 2 3 | 11 1 | 42 | | -0.003604 |
|
||
| 3 2 | 5 1 | 21 | | 0.011349 |
|
||
| 3 2 | 11 1 | 27 | | 0.003604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486478 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486477 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486478 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.003379
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.546008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3090054937 8.4084672131
|
||
2 0.3606669985 9.8142482676
|
||
3 0.4512540494 12.2792473143
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.966085460494355
|
||
@@ 4 2 -108.914423955747452
|
||
@@ 4 3 -108.823836904841187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0697 % / 99.5748 %
|
||
|
||
||T1||/||T2|| : 0.0597
|
||
|
||
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 | | -0.037357 |
|
||
| 3 2 | 1 1 | 17 | | -0.037357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484149 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.480844 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.480844 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.011924
|
||
|
||
|
||
Printed all double excitations greater than 0.199644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2024 % / 98.6215 %
|
||
|
||
||T1||/||T2|| : 0.1091
|
||
|
||
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 | | -0.071598 |
|
||
| 3 2 | 1 1 | 17 | | 0.071598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.469726 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485276 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.485276 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.469726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.021690
|
||
|
||
|
||
Printed all double excitations greater than 0.198820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8394 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3052 % / 93.8554 %
|
||
|
||
||T1||/||T2|| : 0.1998
|
||
|
||
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 | | 0.125513 |
|
||
| 2 3 | 2 1 | 33 | | 0.045618 |
|
||
| 3 2 | 1 1 | 17 | | -0.125513 |
|
||
| 3 2 | 2 1 | 18 | | -0.045618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.786879 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.294977 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.294977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9104
|
||
|
||
|
||
Printed all single excitations greater than 0.039189
|
||
|
||
|
||
Printed all double excitations greater than 0.196123
|
||
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= 0.451254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312030 8.490775
|
||
2 0.364205 9.910509
|
||
3 0.455655 12.398997
|
||
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= 0.455655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311894 8.487064
|
||
2 0.364046 9.906207
|
||
3 0.455458 12.393631
|
||
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= 0.455458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311900 8.487231
|
||
2 0.364053 9.906399
|
||
3 0.455466 12.393855
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.819625131494107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0697 % / 99.5730 %
|
||
|
||
||T1||/||T2|| : 0.0599
|
||
|
||
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 | | -0.037459 |
|
||
| 3 2 | 1 1 | 17 | | -0.037459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484188 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.480691 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.480691 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.011955
|
||
|
||
|
||
Printed all double excitations greater than 0.199642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1992 % / 98.6008 %
|
||
|
||
||T1||/||T2|| : 0.1102
|
||
|
||
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 | | -0.072316 |
|
||
| 3 2 | 1 1 | 17 | | 0.072316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.471465 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.484178 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.484178 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.471465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.021908
|
||
|
||
|
||
Printed all double excitations greater than 0.198796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3817 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4274 % / 93.1910 %
|
||
|
||
||T1||/||T2|| : 0.2141
|
||
|
||
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 | | 0.134709 |
|
||
| 2 3 | 2 1 | 33 | | 0.047613 |
|
||
| 3 2 | 1 1 | 17 | | -0.134709 |
|
||
| 3 2 | 2 1 | 18 | | -0.047613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.774620 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.297845 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.297845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9046
|
||
|
||
|
||
Printed all single excitations greater than 0.041865
|
||
|
||
|
||
Printed all double excitations greater than 0.195569
|
||
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= 0.364053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314643 8.561875
|
||
2 0.367225 9.992688
|
||
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= 0.367225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314551 8.559356
|
||
2 0.367118 9.989791
|
||
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= 0.367118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314554 8.559441
|
||
2 0.367122 9.989887
|
||
|
||
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 -108.907969366230191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0697 % / 99.5708 %
|
||
|
||
||T1||/||T2|| : 0.0601
|
||
|
||
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 | | -0.037586 |
|
||
| 3 2 | 1 1 | 17 | | -0.037586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484268 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.480515 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.480515 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.011992
|
||
|
||
|
||
Printed all double excitations greater than 0.199640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1967 % / 98.5802 %
|
||
|
||
||T1||/||T2|| : 0.1113
|
||
|
||
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 | | -0.073010 |
|
||
| 3 2 | 1 1 | 17 | | 0.073010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.473006 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483137 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.483137 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.473006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.022119
|
||
|
||
|
||
Printed all double excitations greater than 0.198773
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316060 8.600434
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316018 8.599276
|
||
|
||
Converged root to diff. 0.000043 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.959073356631109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0697 % / 99.5696 %
|
||
|
||
||T1||/||T2|| : 0.0602
|
||
|
||
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 | | -0.037649 |
|
||
| 3 2 | 1 1 | 17 | | -0.037649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484306 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.480430 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.480430 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.012011
|
||
|
||
|
||
Printed all double excitations greater than 0.199639
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.558794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2035063575 5.5376896843
|
||
2 0.3089872703 8.4079713269
|
||
3 0.5264959378 14.3266832481
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.071584596686662
|
||
@@ 5 2 -108.966103683976527
|
||
@@ 5 3 -108.748595016443076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8003 %
|
||
|
||
Double Excitation Contribution : 4.1997 %
|
||
|
||
||T1||/||T2|| : 4.7761
|
||
|
||
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 | | -0.686554 |
|
||
| 7 3 | 1 1 | 73 | | 0.686554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.054374 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.062883 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.054374 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.062883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.195755
|
||
|
||
Printed all double excitations greater than 0.040986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2992 %
|
||
|
||
Double Excitation Contribution : 3.7008 %
|
||
|
||
||T1||/||T2|| : 5.1011
|
||
|
||
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 | | -0.240302 |
|
||
| 5 1 | 2 2 | 30 | | -0.306016 |
|
||
| 6 2 | 1 1 | 57 | | 0.624405 |
|
||
| 7 3 | 1 1 | 73 | | 0.624405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.058841 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.058841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.196264
|
||
|
||
Printed all double excitations greater than 0.038475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5476 %
|
||
|
||
Double Excitation Contribution : 7.4524 %
|
||
|
||
||T1||/||T2|| : 3.5240
|
||
|
||
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 | | 0.901549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064146 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076617 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.084313 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.084313 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.059239 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.059239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9187
|
||
|
||
Printed all single excitations greater than 0.192403
|
||
|
||
Printed all double excitations greater than 0.054598
|
||
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= 0.526496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204426 5.562714
|
||
2 0.311615 8.479484
|
||
3 0.527164 14.344859
|
||
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= 0.527164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204408 5.562232
|
||
2 0.311568 8.478188
|
||
3 0.527152 14.344529
|
||
|
||
Converged root to diff. 0.000012 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.747939179912677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7953 %
|
||
|
||
Double Excitation Contribution : 4.2047 %
|
||
|
||
||T1||/||T2|| : 4.7732
|
||
|
||
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 | | -0.686497 |
|
||
| 7 3 | 1 1 | 73 | | 0.686497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.054216 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.062773 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.054216 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.062773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.195750
|
||
|
||
Printed all double excitations greater than 0.041011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2820 %
|
||
|
||
Double Excitation Contribution : 3.7180 %
|
||
|
||
||T1||/||T2|| : 5.0888
|
||
|
||
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 | | -0.244257 |
|
||
| 5 1 | 2 2 | 30 | | -0.308793 |
|
||
| 6 2 | 1 1 | 57 | | 0.622777 |
|
||
| 7 3 | 1 1 | 73 | | 0.622777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.058763 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.058763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.196247
|
||
|
||
Printed all double excitations greater than 0.038564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5726 %
|
||
|
||
Double Excitation Contribution : 7.4274 %
|
||
|
||
||T1||/||T2|| : 3.5304
|
||
|
||
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 | | 0.901089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064055 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076490 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.084144 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.084144 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.059127 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.059127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9182
|
||
|
||
Printed all single excitations greater than 0.192429
|
||
|
||
Printed all double excitations greater than 0.054507
|
||
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= 0.311568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209654 5.704969
|
||
2 0.325592 8.859816
|
||
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= 0.325592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209352 5.696765
|
||
2 0.324831 8.839089
|
||
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= 0.324831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209368 5.697193
|
||
2 0.324868 8.840111
|
||
|
||
Converged root to diff. -0.000038 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.950222853095354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7708 %
|
||
|
||
Double Excitation Contribution : 4.2292 %
|
||
|
||
||T1||/||T2|| : 4.7587
|
||
|
||
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 | | -0.686198 |
|
||
| 7 3 | 1 1 | 73 | | 0.686198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.053312 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.062163 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.053312 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.062163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195725
|
||
|
||
Printed all double excitations greater than 0.041130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1902 %
|
||
|
||
Double Excitation Contribution : 3.8098 %
|
||
|
||
||T1||/||T2|| : 5.0248
|
||
|
||
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 | | -0.265719 |
|
||
| 5 1 | 2 2 | 30 | | -0.323064 |
|
||
| 6 2 | 1 1 | 57 | | 0.613776 |
|
||
| 7 3 | 1 1 | 73 | | 0.613776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.058232 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.058232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.196153
|
||
|
||
Printed all double excitations greater than 0.039037
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211710 5.760917
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.211710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211667 5.759757
|
||
|
||
Converged root to diff. 0.000043 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.063423762938157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7612 %
|
||
|
||
Double Excitation Contribution : 4.2388 %
|
||
|
||
||T1||/||T2|| : 4.7531
|
||
|
||
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 | | -0.686065 |
|
||
| 7 3 | 1 1 | 73 | | 0.686065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.052865 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061844 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.052865 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.061844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195715
|
||
|
||
Printed all double excitations greater than 0.041176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.438685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1017087616 2.7676361891
|
||
2 0.1488523950 4.0504797121
|
||
3 0.4314351814 11.7399484824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.173382192644027
|
||
@@ 5 2 -109.126238559188224
|
||
@@ 5 3 -108.843655772843462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1672 % / 0.5066 %
|
||
|
||
||T1||/||T2|| : 12.1415
|
||
|
||
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 | | 0.691584 |
|
||
| 7 3 | 1 1 | 73 | | 0.691584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003415 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003415 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005688 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006031 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005003 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005688 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006031 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005003 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010631 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004780 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008338 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004398 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004763 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004083 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003507 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003931 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003302 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003891 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003891 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003931 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003302 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004095 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008338 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008114 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004610 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004398 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007123 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005362 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003682 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003461 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003515 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010631 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004780 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004763 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004083 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003507 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006286 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004197 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005600 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003784 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003392 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005600 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003392 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011070 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004664 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004108 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006284 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011070 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006284 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003389 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004797 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003577 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003772 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004226 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004233 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013224 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004053 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003684 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003758 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006411 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004075 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004109 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007921 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004877 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011251 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007235 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003433 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011251 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007235 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006957 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003952 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003843 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003652 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003853 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006286 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004197 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011070 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003392 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004226 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004233 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005600 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003784 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003392 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006284 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011070 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004664 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004108 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006284 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004797 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003577 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003389 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003772 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005600 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011251 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007235 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003684 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003758 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006411 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004075 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006957 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003433 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003952 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003843 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004109 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007921 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004877 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011251 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007235 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013224 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004053 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003652 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003853 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004095 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008114 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004610 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007123 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005362 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003682 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003461 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.003283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1112 % / 0.5991 %
|
||
|
||
||T1||/||T2|| : 11.8229
|
||
|
||
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 | | 0.694987 |
|
||
| 7 3 | 1 1 | 73 | | -0.694987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005588 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005762 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004871 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005588 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005762 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004871 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009780 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004294 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008966 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011646 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.007120 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004758 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004911 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009904 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006864 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003952 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004818 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003884 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004289 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004390 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003764 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003410 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003764 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003410 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005359 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008966 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004308 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011646 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004010 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007120 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004758 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009904 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006864 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004818 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003884 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004289 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004390 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009780 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004294 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004911 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003952 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005944 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004226 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005071 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003708 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011128 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004655 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004131 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006295 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003534 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003542 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004068 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003669 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003595 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004444 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003996 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013258 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003961 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003554 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006046 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003405 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003587 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004846 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004927 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008113 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004952 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003427 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011083 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007143 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003525 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003448 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003828 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005944 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004226 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003534 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004444 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003996 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005071 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003708 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011128 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004655 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004131 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006295 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004068 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003669 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003542 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003595 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003525 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.003554 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006046 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003405 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004846 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003427 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003587 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004927 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008113 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004952 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011083 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007143 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.013258 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003961 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003448 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003828 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005363 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005764 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003410 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007411 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005757 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005005 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006348 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004290 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005363 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005764 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003410 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005359 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007411 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004308 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004010 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005757 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005005 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006348 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.003371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2797 % / 1.5603 %
|
||
|
||
||T1||/||T2|| : 7.3040
|
||
|
||
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 | | 0.801864 |
|
||
| 5 1 | 2 2 | 30 | | 0.524360 |
|
||
| 5 1 | 3 2 | 31 | | 0.231634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.036232 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.036232 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.033615 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.033615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198151
|
||
|
||
|
||
Printed all double excitations greater than 0.027129
|
||
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= 0.431435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101763 2.769106
|
||
2 0.148983 4.054047
|
||
3 0.431474 11.741017
|
||
|
||
Converged root to diff. -0.000039 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.843616494750776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1672 % / 0.5066 %
|
||
|
||
||T1||/||T2|| : 12.1414
|
||
|
||
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 | | 0.691584 |
|
||
| 7 3 | 1 1 | 73 | | 0.691584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003415 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003415 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005688 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006031 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005003 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005688 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006031 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005003 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010631 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004780 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008338 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004398 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004763 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004083 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003507 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003931 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003302 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003891 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003891 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003931 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003302 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004095 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008338 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008114 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004610 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004398 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007123 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005362 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003682 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003461 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003515 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010631 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004780 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004763 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004083 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003507 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006286 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004197 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005601 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003784 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003392 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005601 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003392 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011070 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004664 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004108 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006284 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011070 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006284 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003389 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004797 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003577 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003772 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004226 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004233 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013224 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004053 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003684 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003758 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006411 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004075 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004109 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007921 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004877 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011251 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007235 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003433 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011251 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007235 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006957 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003952 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003843 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003652 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003853 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006286 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004197 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011070 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003392 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004226 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004233 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005601 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003784 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003392 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006284 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011070 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004664 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004108 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006284 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004797 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003577 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003389 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003772 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005601 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011251 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007235 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003684 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003758 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006411 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004075 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006957 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003433 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003952 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003843 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004109 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007921 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004877 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011251 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007235 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013224 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004053 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003652 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003853 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004095 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008114 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004610 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007123 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005362 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003682 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003461 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.003283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1112 % / 0.5990 %
|
||
|
||
||T1||/||T2|| : 11.8243
|
||
|
||
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 | | 0.694981 |
|
||
| 7 3 | 1 1 | 73 | | -0.694981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005588 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005764 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004872 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005588 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005764 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004872 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009769 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004292 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008973 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011661 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.007130 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004762 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004908 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009900 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006864 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003949 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004817 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003883 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004288 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004390 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003764 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003408 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003764 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003408 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005360 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008973 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004304 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011661 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004008 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007130 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004762 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009900 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006864 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004817 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003883 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004288 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004390 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009769 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004292 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004908 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003949 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005944 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004226 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005070 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003707 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011124 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004655 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004131 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006295 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003535 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003541 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004067 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003667 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003595 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004445 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003994 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013250 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003959 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003555 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006046 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003406 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003586 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004845 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004918 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008107 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004951 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003426 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011079 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007143 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003524 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003450 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003827 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005944 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004226 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003535 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004445 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003994 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005070 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003707 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011124 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004655 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004131 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006295 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004067 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003667 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003541 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003595 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003524 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.003555 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006046 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003406 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004845 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003426 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003586 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004918 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008107 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004951 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011079 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007143 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.013250 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003959 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003450 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003827 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005363 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005762 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003410 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007403 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005756 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005003 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006346 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004290 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005363 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005762 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003410 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005360 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007403 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004304 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004008 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005756 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005003 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006346 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.003371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2797 % / 1.5603 %
|
||
|
||
||T1||/||T2|| : 7.3040
|
||
|
||
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 | | 0.801864 |
|
||
| 5 1 | 2 2 | 30 | | 0.524359 |
|
||
| 5 1 | 3 2 | 31 | | 0.231634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.036232 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.036232 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.033615 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.033615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198151
|
||
|
||
|
||
Printed all double excitations greater than 0.027129
|
||
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= 0.148983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103789 2.824230
|
||
2 0.153234 4.169721
|
||
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= 0.153234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103765 2.823592
|
||
2 0.153182 4.168304
|
||
|
||
Converged root to diff. 0.000052 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.121908588951968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1665 % / 0.5011 %
|
||
|
||
||T1||/||T2|| : 12.1978
|
||
|
||
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 | | 0.691331 |
|
||
| 7 3 | 1 1 | 73 | | 0.691331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003447 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003447 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005719 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006047 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005025 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005719 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006047 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005025 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010490 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004710 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008177 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004320 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004593 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004060 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003505 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003880 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003756 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003756 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003880 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004227 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008177 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008198 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004698 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004320 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003294 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007018 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005303 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003655 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003420 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003483 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010490 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004710 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004593 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004060 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003505 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006275 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004194 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005568 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003776 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003396 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005568 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003396 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011012 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004646 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004101 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006274 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011012 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006274 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003376 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004757 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003530 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003773 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004182 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004166 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013049 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004013 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003688 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003773 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006409 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004083 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003907 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007798 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004828 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011198 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007225 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003421 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011198 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007225 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006926 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003948 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003836 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003654 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003847 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006275 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004194 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011012 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003396 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004182 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004166 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005568 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003776 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003396 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006274 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011012 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004646 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004101 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006274 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004757 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003530 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003376 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003773 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005568 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011198 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007225 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003688 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003773 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006409 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004083 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006926 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003421 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003948 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003836 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003907 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007798 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004828 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011198 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007225 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013049 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004013 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003654 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003847 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004227 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008198 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004698 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003294 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007018 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005303 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003655 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003420 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199331
|
||
|
||
|
||
Printed all double excitations greater than 0.003268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 0.6006 %
|
||
|
||
||T1||/||T2|| : 11.8260
|
||
|
||
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 | | 0.694734 |
|
||
| 7 3 | 1 1 | 73 | | -0.694734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005637 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005801 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004911 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005637 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005801 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004911 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009628 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004213 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009519 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012086 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.007490 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004912 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004720 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009860 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006842 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003919 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004812 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003871 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004255 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004360 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003715 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003715 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005128 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009519 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004211 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012086 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003890 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007490 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004912 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009860 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006842 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004812 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003871 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004255 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004360 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009628 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004213 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004720 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003919 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005939 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004228 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005034 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003708 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011067 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004647 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004130 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006288 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003548 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003534 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004050 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003621 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003600 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004420 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003952 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013140 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003936 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003578 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006069 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003436 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003587 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004849 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004630 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008009 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004922 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003419 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011020 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007132 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003520 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003452 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003820 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005939 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004228 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003548 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004420 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003952 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005034 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003708 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011067 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004647 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004130 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006288 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004050 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003621 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003534 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003600 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003520 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.003578 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006069 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003436 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004849 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003419 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003587 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004630 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008009 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004922 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011020 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007132 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.013140 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003936 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003452 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003820 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005341 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005739 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003406 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007319 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005748 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004979 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006320 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004283 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005341 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005739 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003406 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005128 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007319 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004211 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003890 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005748 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004979 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006320 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.003370
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104066 2.831770
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.104066
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104064 2.831727
|
||
|
||
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 -109.171026889221181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1664 % / 0.5003 %
|
||
|
||
||T1||/||T2|| : 12.2068
|
||
|
||
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 | | 0.691300 |
|
||
| 7 3 | 1 1 | 73 | | 0.691300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003451 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003451 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005721 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006049 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005027 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005721 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006049 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005027 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010470 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004699 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008154 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004308 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004571 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004057 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003505 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003872 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003736 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003736 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003872 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004241 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008154 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008209 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004709 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004308 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003300 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007001 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005293 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003651 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003412 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003477 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010470 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004699 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004571 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004057 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003505 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006272 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004194 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005564 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003775 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003397 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005564 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003397 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011003 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004643 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004101 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006273 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011003 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006273 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003373 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004751 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003525 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003773 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004172 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004156 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013023 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004006 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003688 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003774 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006409 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004083 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003881 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007781 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004821 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011191 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007223 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003418 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011191 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007223 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006921 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003946 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003834 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003654 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003846 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006272 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004194 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011003 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003397 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004172 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004156 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005564 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003775 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003397 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006273 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011003 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004643 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004101 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006273 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004751 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003525 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003373 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003773 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005564 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011191 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007223 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003688 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003774 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006409 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004083 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006921 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003418 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003946 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003834 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003881 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007781 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004821 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011191 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007223 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013023 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004006 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003654 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003846 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004241 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008209 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004709 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003300 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007001 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005293 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003651 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003412 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003266
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.644758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2120948049 5.7713932243
|
||
2 0.4618911962 12.5686988030
|
||
3 0.5991214362 16.3029235898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.062996149358469
|
||
@@ 6 2 -108.813199758031118
|
||
@@ 6 3 -108.675969517997274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3001 %
|
||
|
||
Double Excitation Contribution : 6.6999 %
|
||
|
||
||T1||/||T2|| : 3.7317
|
||
|
||
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 | | 0.955165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.070269 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.141984 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085694 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.193184
|
||
|
||
Printed all double excitations greater than 0.051768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2560 %
|
||
|
||
Double Excitation Contribution : 5.7440 %
|
||
|
||
||T1||/||T2|| : 4.0509
|
||
|
||
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 | | 0.850012 |
|
||
| 5 2 | 2 1 | 34 | | 0.407873 |
|
||
| 5 2 | 3 1 | 35 | | 0.200748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.106137 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.194171
|
||
|
||
Printed all double excitations greater than 0.047933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6981 %
|
||
|
||
Double Excitation Contribution : 66.3019 %
|
||
|
||
||T1||/||T2|| : 0.7129
|
||
|
||
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 | | 0.157264 |
|
||
| 6 1 | 1 1 | 1 | | -0.526916 |
|
||
| 6 1 | 1 2 | 17 | | 0.116566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.594836 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.221822 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.428751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.116100
|
||
|
||
Printed all double excitations greater than 0.162852
|
||
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= 0.599121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212820 5.791129
|
||
2 0.462983 12.598412
|
||
3 0.601207 16.359668
|
||
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= 0.601207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212789 5.790283
|
||
2 0.462937 12.597164
|
||
3 0.601114 16.357136
|
||
|
||
Converged root to diff. 0.000093 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.673977264968542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3129 %
|
||
|
||
Double Excitation Contribution : 6.6871 %
|
||
|
||
||T1||/||T2|| : 3.7355
|
||
|
||
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 | | 0.955193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.070108 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.141930 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085657 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.193197
|
||
|
||
Printed all double excitations greater than 0.051719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2912 %
|
||
|
||
Double Excitation Contribution : 5.7088 %
|
||
|
||
||T1||/||T2|| : 4.0641
|
||
|
||
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 | | 0.849721 |
|
||
| 5 2 | 2 1 | 34 | | 0.408683 |
|
||
| 5 2 | 3 1 | 35 | | 0.201175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.105195 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.194207
|
||
|
||
Printed all double excitations greater than 0.047786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0190 %
|
||
|
||
Double Excitation Contribution : 65.9810 %
|
||
|
||
||T1||/||T2|| : 0.7180
|
||
|
||
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 | | 0.156066 |
|
||
| 6 1 | 1 1 | 1 | | -0.530028 |
|
||
| 6 1 | 1 2 | 17 | | 0.117265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.592991 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.220279 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.428296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
Printed all single excitations greater than 0.116652
|
||
|
||
Printed all double excitations greater than 0.162457
|
||
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= 0.462937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214755 5.843792
|
||
2 0.465882 12.677288
|
||
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= 0.465882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214719 5.842795
|
||
2 0.465824 12.675724
|
||
|
||
Converged root to diff. 0.000057 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.809266659187855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3547 %
|
||
|
||
Double Excitation Contribution : 6.6453 %
|
||
|
||
||T1||/||T2|| : 3.7481
|
||
|
||
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 | | 0.955310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.069651 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.141665 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085469 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.193240
|
||
|
||
Printed all double excitations greater than 0.051557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3837 %
|
||
|
||
Double Excitation Contribution : 5.6163 %
|
||
|
||
||T1||/||T2|| : 4.0994
|
||
|
||
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 | | 0.848898 |
|
||
| 5 2 | 2 1 | 34 | | 0.410953 |
|
||
| 5 2 | 3 1 | 35 | | 0.202257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.102707 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.194302
|
||
|
||
Printed all double excitations greater than 0.047398
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.214719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217626 5.921892
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.217626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217598 5.921133
|
||
|
||
Converged root to diff. 0.000028 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.057493299422489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4306 %
|
||
|
||
Double Excitation Contribution : 6.5694 %
|
||
|
||
||T1||/||T2|| : 3.7712
|
||
|
||
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 | | 0.955558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.068936 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.141039 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085002 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.057837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.193319
|
||
|
||
Printed all double excitations greater than 0.051262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.635464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1708230421 4.6483314316
|
||
2 0.4235116379 11.5243378962
|
||
3 0.5739697199 15.6185105740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.104267912090222
|
||
@@ 6 2 -108.851579316334195
|
||
@@ 6 3 -108.701121234297887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2611 % / 1.2260 %
|
||
|
||
||T1||/||T2|| : 8.1391
|
||
|
||
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 | | 0.979038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026830 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028157 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1711 % / 1.0905 %
|
||
|
||
||T1||/||T2|| : 8.8468
|
||
|
||
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 | | 0.822822 |
|
||
| 5 2 | 2 1 | 34 | | 0.485477 |
|
||
| 5 2 | 3 1 | 35 | | 0.242567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.040767 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.030273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198734
|
||
|
||
|
||
Printed all double excitations greater than 0.022464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.4783 %
|
||
|
||
Double Excitation Contribution (+/-): 13.6513 % / 69.8704 %
|
||
|
||
||T1||/||T2|| : 0.4442
|
||
|
||
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 | | -0.153806 |
|
||
| 6 1 | 1 1 | 1 | | 0.344598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.533188 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.348743 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.577115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
|
||
Printed all single excitations greater than 0.081187
|
||
|
||
|
||
Printed all double excitations greater than 0.182780
|
||
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= 0.573970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171768 4.674057
|
||
2 0.424764 11.558423
|
||
3 0.577057 15.702526
|
||
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= 0.577057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171721 4.672759
|
||
2 0.424710 11.556935
|
||
3 0.576910 15.698522
|
||
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= 0.576910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171723 4.672811
|
||
2 0.424712 11.557006
|
||
3 0.576917 15.698702
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.698174254606670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2599 % / 1.2239 %
|
||
|
||
||T1||/||T2|| : 8.1484
|
||
|
||
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 | | 0.978990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026782 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028347 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198511
|
||
|
||
|
||
Printed all double excitations greater than 0.024362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1703 % / 1.0813 %
|
||
|
||
||T1||/||T2|| : 8.8826
|
||
|
||
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 | | 0.822021 |
|
||
| 5 2 | 2 1 | 34 | | 0.486572 |
|
||
| 5 2 | 3 1 | 35 | | 0.243091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.040280 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.030074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198745
|
||
|
||
|
||
Printed all double excitations greater than 0.022375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.3228 %
|
||
|
||
Double Excitation Contribution (+/-): 13.3361 % / 69.3411 %
|
||
|
||
||T1||/||T2|| : 0.4577
|
||
|
||
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 | | -0.155226 |
|
||
| 6 1 | 1 1 | 1 | | 0.354664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.528041 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.344553 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.577477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
|
||
Printed all single excitations greater than 0.083241
|
||
|
||
|
||
Printed all double excitations greater than 0.181854
|
||
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= 0.424712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173766 4.728415
|
||
2 0.427422 11.630745
|
||
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= 0.427422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173737 4.727635
|
||
2 0.427382 11.629669
|
||
|
||
Converged root to diff. 0.000040 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.847708487430040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2571 % / 1.2173 %
|
||
|
||
||T1||/||T2|| : 8.1746
|
||
|
||
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 | | 0.978886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026667 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028698 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198520
|
||
|
||
|
||
Printed all double excitations greater than 0.024285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1685 % / 1.0615 %
|
||
|
||
||T1||/||T2|| : 8.9608
|
||
|
||
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 | | 0.820279 |
|
||
| 5 2 | 2 1 | 34 | | 0.488959 |
|
||
| 5 2 | 3 1 | 35 | | 0.244175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.039240 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.029606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198766
|
||
|
||
|
||
Printed all double excitations greater than 0.022182
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176457 4.801645
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176436 4.801059
|
||
|
||
Converged root to diff. 0.000022 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.098655287943217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2525 % / 1.2062 %
|
||
|
||
||T1||/||T2|| : 8.2190
|
||
|
||
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 | | 0.978778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026504 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029141 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198536
|
||
|
||
|
||
Printed all double excitations greater than 0.024156
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.644758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2120948049 5.7713932243
|
||
2 0.4618911962 12.5686988030
|
||
3 0.5991214362 16.3029235898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.062996149358469
|
||
@@ 7 2 -108.813199758031132
|
||
@@ 7 3 -108.675969517997274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3001 %
|
||
|
||
Double Excitation Contribution : 6.6999 %
|
||
|
||
||T1||/||T2|| : 3.7317
|
||
|
||
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 | | 0.955165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.070269 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085694 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.141984 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.193184
|
||
|
||
Printed all double excitations greater than 0.051768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2560 %
|
||
|
||
Double Excitation Contribution : 5.7440 %
|
||
|
||
||T1||/||T2|| : 4.0509
|
||
|
||
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 | | 0.850012 |
|
||
| 5 3 | 2 1 | 42 | | 0.407873 |
|
||
| 5 3 | 3 1 | 43 | | 0.200748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.106137 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.194171
|
||
|
||
Printed all double excitations greater than 0.047933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6981 %
|
||
|
||
Double Excitation Contribution : 66.3019 %
|
||
|
||
||T1||/||T2|| : 0.7129
|
||
|
||
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 | | 0.157264 |
|
||
| 7 1 | 1 1 | 1 | | -0.526916 |
|
||
| 7 1 | 1 2 | 17 | | 0.116566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.221822 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.594836 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.428751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.116100
|
||
|
||
Printed all double excitations greater than 0.162852
|
||
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= 0.599121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212820 5.791129
|
||
2 0.462983 12.598412
|
||
3 0.601207 16.359668
|
||
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= 0.601207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212789 5.790283
|
||
2 0.462937 12.597164
|
||
3 0.601114 16.357136
|
||
|
||
Converged root to diff. 0.000093 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.673977264968542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3129 %
|
||
|
||
Double Excitation Contribution : 6.6871 %
|
||
|
||
||T1||/||T2|| : 3.7355
|
||
|
||
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 | | 0.955193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.070108 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085657 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.141930 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.193197
|
||
|
||
Printed all double excitations greater than 0.051719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2912 %
|
||
|
||
Double Excitation Contribution : 5.7088 %
|
||
|
||
||T1||/||T2|| : 4.0641
|
||
|
||
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 | | 0.849721 |
|
||
| 5 3 | 2 1 | 42 | | 0.408683 |
|
||
| 5 3 | 3 1 | 43 | | 0.201175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.105195 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.194207
|
||
|
||
Printed all double excitations greater than 0.047786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0190 %
|
||
|
||
Double Excitation Contribution : 65.9810 %
|
||
|
||
||T1||/||T2|| : 0.7180
|
||
|
||
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 | | 0.156066 |
|
||
| 7 1 | 1 1 | 1 | | -0.530028 |
|
||
| 7 1 | 1 2 | 17 | | 0.117265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.220279 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.592991 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.428296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
Printed all single excitations greater than 0.116652
|
||
|
||
Printed all double excitations greater than 0.162457
|
||
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= 0.462937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214755 5.843792
|
||
2 0.465882 12.677288
|
||
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= 0.465882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214719 5.842795
|
||
2 0.465824 12.675724
|
||
|
||
Converged root to diff. 0.000057 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.809266659187855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3547 %
|
||
|
||
Double Excitation Contribution : 6.6453 %
|
||
|
||
||T1||/||T2|| : 3.7481
|
||
|
||
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 | | 0.955310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.069651 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085469 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.141665 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.193240
|
||
|
||
Printed all double excitations greater than 0.051557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3837 %
|
||
|
||
Double Excitation Contribution : 5.6163 %
|
||
|
||
||T1||/||T2|| : 4.0994
|
||
|
||
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 | | 0.848898 |
|
||
| 5 3 | 2 1 | 42 | | 0.410953 |
|
||
| 5 3 | 3 1 | 43 | | 0.202257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.102707 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.194302
|
||
|
||
Printed all double excitations greater than 0.047398
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.214719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217626 5.921892
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.217626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217598 5.921133
|
||
|
||
Converged root to diff. 0.000028 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.057493299422489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4306 %
|
||
|
||
Double Excitation Contribution : 6.5694 %
|
||
|
||
||T1||/||T2|| : 3.7712
|
||
|
||
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 | | 0.955558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.068936 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085002 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.141039 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.057837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.193319
|
||
|
||
Printed all double excitations greater than 0.051262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.635464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1708230421 4.6483314316
|
||
2 0.4235116379 11.5243378962
|
||
3 0.5739697199 15.6185105740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.104267912090222
|
||
@@ 7 2 -108.851579316334195
|
||
@@ 7 3 -108.701121234297901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2611 % / 1.2260 %
|
||
|
||
||T1||/||T2|| : 8.1391
|
||
|
||
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 | | 0.979038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026830 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051693 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1711 % / 1.0905 %
|
||
|
||
||T1||/||T2|| : 8.8468
|
||
|
||
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 | | 0.822822 |
|
||
| 5 3 | 2 1 | 42 | | 0.485477 |
|
||
| 5 3 | 3 1 | 43 | | 0.242567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.040767 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.030273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198734
|
||
|
||
|
||
Printed all double excitations greater than 0.022464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.4783 %
|
||
|
||
Double Excitation Contribution (+/-): 13.6513 % / 69.8704 %
|
||
|
||
||T1||/||T2|| : 0.4442
|
||
|
||
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 | | -0.153806 |
|
||
| 7 1 | 1 1 | 1 | | 0.344598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.348743 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.533188 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.577115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
|
||
Printed all single excitations greater than 0.081187
|
||
|
||
|
||
Printed all double excitations greater than 0.182780
|
||
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= 0.573970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171768 4.674057
|
||
2 0.424764 11.558423
|
||
3 0.577057 15.702526
|
||
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= 0.577057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171721 4.672759
|
||
2 0.424710 11.556935
|
||
3 0.576910 15.698522
|
||
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= 0.576910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171723 4.672811
|
||
2 0.424712 11.557006
|
||
3 0.576917 15.698702
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.698174254606670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2599 % / 1.2239 %
|
||
|
||
||T1||/||T2|| : 8.1484
|
||
|
||
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 | | 0.978990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026782 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051655 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198511
|
||
|
||
|
||
Printed all double excitations greater than 0.024362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1703 % / 1.0813 %
|
||
|
||
||T1||/||T2|| : 8.8826
|
||
|
||
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 | | 0.822021 |
|
||
| 5 3 | 2 1 | 42 | | 0.486572 |
|
||
| 5 3 | 3 1 | 43 | | 0.243091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.040280 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.030074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198745
|
||
|
||
|
||
Printed all double excitations greater than 0.022375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.3228 %
|
||
|
||
Double Excitation Contribution (+/-): 13.3361 % / 69.3411 %
|
||
|
||
||T1||/||T2|| : 0.4577
|
||
|
||
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 | | -0.155226 |
|
||
| 7 1 | 1 1 | 1 | | 0.354664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.344553 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.528041 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.577477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
|
||
Printed all single excitations greater than 0.083241
|
||
|
||
|
||
Printed all double excitations greater than 0.181854
|
||
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= 0.424712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173766 4.728415
|
||
2 0.427422 11.630745
|
||
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= 0.427422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173737 4.727635
|
||
2 0.427382 11.629669
|
||
|
||
Converged root to diff. 0.000040 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.847708487430040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2571 % / 1.2173 %
|
||
|
||
||T1||/||T2|| : 8.1746
|
||
|
||
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 | | 0.978886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026667 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051494 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198520
|
||
|
||
|
||
Printed all double excitations greater than 0.024285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1685 % / 1.0615 %
|
||
|
||
||T1||/||T2|| : 8.9608
|
||
|
||
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 | | 0.820279 |
|
||
| 5 3 | 2 1 | 42 | | 0.488959 |
|
||
| 5 3 | 3 1 | 43 | | 0.244175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.039240 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.029606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198766
|
||
|
||
|
||
Printed all double excitations greater than 0.022182
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176457 4.801645
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176436 4.801059
|
||
|
||
Converged root to diff. 0.000022 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.098655287943217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2525 % / 1.2062 %
|
||
|
||
||T1||/||T2|| : 8.2190
|
||
|
||
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 | | 0.978778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026504 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051200 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198536
|
||
|
||
|
||
Printed all double excitations greater than 0.024156
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.726956
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1783610533 4.8534511483
|
||
2 0.1979480836 5.3864413577
|
||
3 0.6955949006 18.9281000960
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.096729900973074
|
||
@@ 8 2 -109.077142870587025
|
||
@@ 8 3 -108.579496053583597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3179 %
|
||
|
||
Double Excitation Contribution : 2.6821 %
|
||
|
||
||T1||/||T2|| : 6.0236
|
||
|
||
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 | | 0.690946 |
|
||
| 7 2 | 1 1 | 17 | | -0.690946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009242 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010383 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008449 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009242 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010383 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008449 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011313 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022610 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012430 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011621 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011095 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009791 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007582 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017337 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019226 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012890 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.006845 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011095 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012487 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008576 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011459 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007560 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022610 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012430 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011621 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011095 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012487 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008576 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009791 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007582 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011459 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007560 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011313 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017337 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019226 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012890 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.006845 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011095 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011687 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008373 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021587 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010389 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012258 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021587 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012258 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007581 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007686 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007434 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010389 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007082 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007082 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009619 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009619 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022272 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022272 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014357 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014357 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006711 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008056 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011687 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008373 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010389 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010389 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021587 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012258 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021587 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012258 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007581 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007686 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007434 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022272 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007082 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009619 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007082 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009619 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022272 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014357 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014357 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006711 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008056 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011313 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011095 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008513 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008913 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015038 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008892 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006816 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011095 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.008034 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011130 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012487 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007550 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006875 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007833 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008576 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015309 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013370 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011313 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011095 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015309 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008892 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013370 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008913 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011095 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.008034 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011130 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012487 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007550 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006875 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007833 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008576 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008513 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015038 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.197300
|
||
|
||
Printed all double excitations greater than 0.006551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8338 %
|
||
|
||
Double Excitation Contribution : 4.1662 %
|
||
|
||
||T1||/||T2|| : 4.7961
|
||
|
||
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 | | 0.686907 |
|
||
| 7 2 | 1 1 | 17 | | 0.686907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055331 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.063492 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055331 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.063492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195790
|
||
|
||
Printed all double excitations greater than 0.040822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.7335 %
|
||
|
||
Double Excitation Contribution : 18.2665 %
|
||
|
||
||T1||/||T2|| : 2.1153
|
||
|
||
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 | | 0.630766 |
|
||
| 7 2 | 2 1 | 18 | | 0.630778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.098918 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.109809 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.098916 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.109810 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.099502 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.099503 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.150739 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.105035 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.105033 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.150738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.180813
|
||
|
||
Printed all double excitations greater than 0.085479
|
||
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= 0.695595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179542 4.885599
|
||
2 0.199098 5.417721
|
||
3 0.696410 18.950287
|
||
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= 0.696410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179514 4.884826
|
||
2 0.199070 5.416960
|
||
3 0.696391 18.949764
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.578699925554830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3073 %
|
||
|
||
Double Excitation Contribution : 2.6927 %
|
||
|
||
||T1||/||T2|| : 6.0114
|
||
|
||
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 | | 0.690859 |
|
||
| 7 2 | 1 1 | 17 | | -0.690859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009270 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010404 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008474 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009270 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010404 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008474 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011312 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022836 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012619 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011758 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011088 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009811 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007593 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017519 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019389 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013011 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.006897 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011088 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012485 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008576 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011489 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007574 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022836 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012619 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011758 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011088 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012485 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008576 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009811 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007593 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011489 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007574 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011312 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017519 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019389 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013011 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.006897 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011088 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011689 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008375 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021583 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010388 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012259 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021583 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012259 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007579 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007667 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007439 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010388 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007093 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007093 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009636 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009636 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022268 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022268 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014358 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014358 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006718 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008056 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011689 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008375 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010388 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010388 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021583 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012259 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021583 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012259 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007579 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007667 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007439 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022268 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007093 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009636 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007093 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009636 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022268 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014358 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014358 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006718 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008056 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011312 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011088 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008712 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008908 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015043 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008889 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006825 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011088 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.007937 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011028 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012485 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007531 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006862 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007828 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008576 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015482 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013365 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011312 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011088 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015482 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008889 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013365 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008908 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011088 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.007937 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011028 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012485 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007531 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006862 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007828 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008576 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008712 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015043 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.197289
|
||
|
||
Printed all double excitations greater than 0.006564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8266 %
|
||
|
||
Double Excitation Contribution : 4.1734 %
|
||
|
||
||T1||/||T2|| : 4.7918
|
||
|
||
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 | | 0.686834 |
|
||
| 7 2 | 1 1 | 17 | | 0.686834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055147 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.063367 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055147 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.063367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195782
|
||
|
||
Printed all double excitations greater than 0.040858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.8863 %
|
||
|
||
Double Excitation Contribution : 18.1137 %
|
||
|
||
||T1||/||T2|| : 2.1262
|
||
|
||
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 | | 0.631315 |
|
||
| 7 2 | 2 1 | 18 | | 0.631323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.098719 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.109547 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.098718 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.109548 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.098395 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.098396 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.150059 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.104616 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.104615 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.150057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.180982
|
||
|
||
Printed all double excitations greater than 0.085120
|
||
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= 0.199070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192499 5.238155
|
||
2 0.211905 5.766224
|
||
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= 0.211905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192258 5.231597
|
||
2 0.211664 5.759658
|
||
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= 0.211664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192262 5.231716
|
||
2 0.211668 5.759778
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.063423004522974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1982 %
|
||
|
||
Double Excitation Contribution : 2.8018 %
|
||
|
||
||T1||/||T2|| : 5.8899
|
||
|
||
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 | | 0.689925 |
|
||
| 7 2 | 1 1 | 17 | | -0.689925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009565 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010641 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008731 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009565 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010641 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008731 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011279 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.025163 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014431 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.013144 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.006724 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011008 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009986 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007696 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.019286 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020934 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014208 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007401 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011008 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012438 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008556 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011811 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007715 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025163 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014431 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.013144 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.006724 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011008 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012438 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008556 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009986 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007696 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011811 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007715 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011279 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.019286 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020934 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014208 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007401 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011008 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011690 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008394 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021500 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010337 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012263 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021500 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012263 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007522 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007449 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007464 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010337 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007169 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007169 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009770 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009770 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022182 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022182 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014361 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014361 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006752 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008050 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011690 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008394 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010337 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010337 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021500 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012263 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021500 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012263 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007522 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007449 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007464 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022182 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007169 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009770 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007169 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009770 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022182 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014361 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014361 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006752 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008050 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011279 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006858 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011008 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009086 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010647 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008836 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015061 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008855 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006906 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011008 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.006892 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009916 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012438 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007330 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007749 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008556 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017149 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013235 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011279 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011008 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017149 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006858 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008855 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013235 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008836 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011008 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.006892 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009916 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012438 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007330 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007749 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008556 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009086 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010647 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015061 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.197178
|
||
|
||
Printed all double excitations greater than 0.006695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7613 %
|
||
|
||
Double Excitation Contribution : 4.2387 %
|
||
|
||
||T1||/||T2|| : 4.7531
|
||
|
||
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 | | 0.686062 |
|
||
| 7 2 | 1 1 | 17 | | 0.686062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.052869 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.061853 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.052869 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.061853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195715
|
||
|
||
Printed all double excitations greater than 0.041176
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192622 5.241507
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192618 5.241409
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.082472721623773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1956 %
|
||
|
||
Double Excitation Contribution : 2.8044 %
|
||
|
||
||T1||/||T2|| : 5.8872
|
||
|
||
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 | | 0.689905 |
|
||
| 7 2 | 1 1 | 17 | | -0.689905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009574 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010652 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008738 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009574 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010652 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008738 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011278 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.025209 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014477 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.013178 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.006741 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011007 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009987 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007698 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.019322 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020973 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014237 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007415 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011007 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012437 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008555 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011815 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007717 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025209 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014477 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.013178 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.006741 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011007 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012437 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008555 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009987 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007698 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011815 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007717 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011278 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.019322 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020973 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014237 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007415 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011007 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011689 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008395 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021497 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010336 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012263 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021497 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012263 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007520 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007446 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007465 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010336 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007169 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007169 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009770 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009770 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022180 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022180 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014361 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014361 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006754 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008049 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011689 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008395 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010336 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010336 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021497 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012263 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021497 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012263 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007520 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007446 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007465 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022180 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007169 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009770 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007169 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009770 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022180 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014361 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014361 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006754 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008049 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011278 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006896 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011007 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009143 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010692 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008833 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015055 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008853 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006906 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011007 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.006871 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009893 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012437 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007327 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007747 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008555 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017188 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013227 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011278 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011007 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017188 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006896 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008853 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013227 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008833 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011007 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.006871 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009893 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012437 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007327 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007747 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008555 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009143 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010692 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015055 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.197176
|
||
|
||
Printed all double excitations greater than 0.006698
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.725899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1424837256 3.8771794004
|
||
2 0.1714568968 4.6655794931
|
||
3 0.6363126058 17.3149467942
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.132607228652901
|
||
@@ 8 2 -109.103634057475617
|
||
@@ 8 3 -108.638778348427820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1139 % / 0.5944 %
|
||
|
||
||T1||/||T2|| : 11.8400
|
||
|
||
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 | | 0.695352 |
|
||
| 7 2 | 1 1 | 17 | | 0.695352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005510 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005701 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004807 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005510 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005701 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004807 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005558 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005463 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004031 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005775 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003999 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012432 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.007807 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006892 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003408 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005558 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005463 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004031 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005775 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003999 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005720 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012432 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004440 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.007807 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004175 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006892 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003408 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005945 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004221 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011186 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004472 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004040 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003699 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006301 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003512 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004661 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004129 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003548 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004084 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003729 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003585 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005111 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013370 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003980 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003511 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003574 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006003 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004825 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003527 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005345 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.008220 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004976 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005030 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003432 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011143 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007152 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003444 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003831 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005945 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004221 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003699 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005111 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003512 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004661 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004129 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011186 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006301 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004084 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003729 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003548 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003585 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004472 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004040 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011143 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003511 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006003 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003574 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004825 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003432 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005345 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.008220 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004976 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003527 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005030 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007152 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013370 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003980 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003444 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003831 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005386 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005785 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003413 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.003854 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007253 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004333 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003385 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005770 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005188 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006375 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003833 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003465 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003986 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004296 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005021 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004711 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003920 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005386 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005785 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003413 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004175 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005770 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005021 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.004711 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004333 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003920 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.005188 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006375 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003833 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003465 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003986 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004296 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005720 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004440 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.003854 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007253 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199290
|
||
|
||
|
||
Printed all double excitations greater than 0.003366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1355 % / 1.0770 %
|
||
|
||
||T1||/||T2|| : 9.0261
|
||
|
||
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 | | -0.695661 |
|
||
| 7 2 | 1 1 | 17 | | 0.695661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.028793 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.032343 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.028793 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.032343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198784
|
||
|
||
|
||
Printed all double excitations greater than 0.022023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7782 % / 96.5171 %
|
||
|
||
||T1||/||T2|| : 0.1667
|
||
|
||
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 | | 0.055124 |
|
||
| 6 3 | 2 1 | 34 | | -0.044096 |
|
||
| 7 2 | 2 1 | 18 | | -0.044096 |
|
||
| 8 1 | 1 2 | 9 | | -0.129682 |
|
||
| 8 1 | 2 2 | 10 | | 0.048623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672941 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.032892
|
||
|
||
|
||
Printed all double excitations greater than 0.197277
|
||
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= 0.636313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144777 3.939586
|
||
2 0.174024 4.735436
|
||
3 0.640392 17.425951
|
||
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= 0.640392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144684 3.937043
|
||
2 0.173922 4.732661
|
||
3 0.640212 17.421049
|
||
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= 0.640212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144688 3.937156
|
||
2 0.173927 4.732784
|
||
3 0.640219 17.421256
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.634871539053321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1129 % / 0.5962 %
|
||
|
||
||T1||/||T2|| : 11.8326
|
||
|
||
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 | | 0.695221 |
|
||
| 7 2 | 1 1 | 17 | | 0.695221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005538 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005724 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004830 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005538 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005724 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004830 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005725 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005609 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004130 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005777 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004003 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012543 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.007925 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006977 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003448 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005725 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005609 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004130 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005777 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004003 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005598 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012543 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004391 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.007925 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004119 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006977 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003448 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005946 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004223 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011166 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004464 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004025 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003702 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006299 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003521 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004659 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004130 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003546 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004080 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003708 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003589 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005098 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013331 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003974 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003528 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003580 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006018 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003373 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004834 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003526 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005195 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.008181 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004968 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005022 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003431 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011123 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007150 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003447 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003830 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005946 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004223 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003702 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005098 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003521 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004659 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004130 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011166 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006299 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004080 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003708 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003546 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003589 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004464 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004025 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011123 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003528 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006018 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003373 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003580 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004834 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003431 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005195 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.008181 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004968 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003526 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005022 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007150 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013331 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003974 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003447 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003830 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005379 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005778 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003413 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.003998 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007228 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004319 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003385 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005765 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005091 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006367 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003811 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003446 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003974 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004294 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004812 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004855 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003906 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005379 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005778 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003413 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004119 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005765 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004812 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.004855 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004319 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003906 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.005091 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006367 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003811 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003446 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003974 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004294 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005598 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004391 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.003998 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007228 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199290
|
||
|
||
|
||
Printed all double excitations greater than 0.003368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1347 % / 1.0734 %
|
||
|
||
||T1||/||T2|| : 9.0432
|
||
|
||
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 | | -0.695556 |
|
||
| 7 2 | 1 1 | 17 | | 0.695556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.028431 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.032134 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.028431 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.032134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.021982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7715 % / 96.4381 %
|
||
|
||
||T1||/||T2|| : 0.1694
|
||
|
||
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 | | 0.056246 |
|
||
| 6 3 | 2 1 | 34 | | -0.046018 |
|
||
| 7 2 | 2 1 | 18 | | -0.046018 |
|
||
| 8 1 | 1 2 | 9 | | -0.131063 |
|
||
| 8 1 | 2 2 | 10 | | 0.048784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672505 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.033409
|
||
|
||
|
||
Printed all double excitations greater than 0.197190
|
||
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= 0.173927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152910 4.160893
|
||
2 0.183319 4.988355
|
||
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= 0.183319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152792 4.157670
|
||
2 0.183186 4.984755
|
||
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= 0.183186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152793 4.157715
|
||
2 0.183188 4.984806
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.091902684075166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1095 % / 0.6004 %
|
||
|
||
||T1||/||T2|| : 11.8257
|
||
|
||
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 | | 0.694753 |
|
||
| 7 2 | 1 1 | 17 | | 0.694753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005633 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005798 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004908 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005633 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005798 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004908 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006253 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006070 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004444 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005769 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004005 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012860 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008283 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007239 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003571 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006253 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006070 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004444 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005769 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004005 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005151 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012860 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004217 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008283 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003900 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007239 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003571 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005940 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004228 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011071 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004422 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003955 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003708 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006288 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003548 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004647 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004130 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003534 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004051 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003625 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003600 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005037 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013147 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003937 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003577 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003587 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006066 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003434 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004849 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003520 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004651 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.008015 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004924 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004980 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003420 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011024 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007133 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003453 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003821 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005940 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004228 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003708 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005037 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003548 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004647 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004130 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011071 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006288 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004051 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003625 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003534 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003600 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004422 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003955 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011024 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003577 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006066 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003434 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003587 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004849 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003420 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004651 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.008015 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004924 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003520 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004980 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007133 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013147 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003937 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003453 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003821 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005343 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005741 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003406 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.003939 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004454 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007113 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004258 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003378 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005749 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004735 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006322 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003720 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003920 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004284 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004100 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005310 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003840 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005343 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005741 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003406 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003900 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005749 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004100 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005310 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004258 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003840 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004735 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006322 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003720 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003920 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004284 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005151 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.003939 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004217 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004454 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007113 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.003370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1312 % / 1.0555 %
|
||
|
||
||T1||/||T2|| : 9.1253
|
||
|
||
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 | | -0.695195 |
|
||
| 7 2 | 1 1 | 17 | | 0.695195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.027022 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.031294 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.027022 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.031294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198810
|
||
|
||
|
||
Printed all double excitations greater than 0.021787
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.152793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153187 4.168418
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.153187
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153182 4.168286
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.121909248513390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 0.6005 %
|
||
|
||
||T1||/||T2|| : 11.8258
|
||
|
||
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 | | 0.694740 |
|
||
| 7 2 | 1 1 | 17 | | 0.694740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005636 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005802 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004911 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005636 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005802 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004911 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006269 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006082 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004453 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005769 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004004 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012871 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008293 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007246 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003575 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006269 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006082 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004453 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005769 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004004 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005131 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012871 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004215 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008293 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003891 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007246 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003575 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005939 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004228 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011069 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004420 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003953 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003709 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006288 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003547 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004647 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004131 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003534 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004050 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003623 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003600 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005035 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013142 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003936 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003578 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003587 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006070 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003436 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004849 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003520 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004637 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.008011 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004923 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004979 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003419 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011022 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007132 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003452 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003820 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005939 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004228 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003709 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005035 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003547 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004647 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004131 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011069 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006288 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004050 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003623 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003534 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003600 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004420 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003953 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011022 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003578 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006070 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003436 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003587 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004849 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003419 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004637 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.008011 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004923 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003520 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004979 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007132 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013142 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003936 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003452 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003820 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005341 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005740 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003406 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.003960 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004465 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007107 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004255 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003376 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005749 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004724 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006320 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003716 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003920 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004284 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004080 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005321 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003836 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005341 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005740 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003406 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003891 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005749 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004080 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005321 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004255 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003836 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004724 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006320 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003716 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003920 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004284 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005131 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.003960 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004215 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004465 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007107 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.003370
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.7694569189
|
||
Total MP2 energy: -109.2928544393
|
||
Total CC2 energy: -109.3196054391
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5452271 | 14.83638 | 119663.515 | 92.96 |
|
||
| ^1Ag | 2 | 0.6483126 | 17.64148 | 142288.176 | 94.22 |
|
||
| ^1Ag | 3 | 0.6556052 | 17.83992 | 143888.705 | 92.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5214470 | 14.18929 | 114444.380 | 97.52 |
|
||
| ^3Ag | 2 | 0.6244616 | 16.99247 | 137053.487 | 98.03 |
|
||
| ^3Ag | 3 | 0.6449254 | 17.54931 | 141544.764 | 98.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4623985 | 12.58250 | 101484.740 | 84.65 |
|
||
| ^1B3u | 2 | 0.5741443 | 15.62326 | 126010.111 | 96.09 |
|
||
| ^1B3u | 3 | 0.6267422 | 17.05452 | 137554.014 | 93.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3888434 | 10.58097 | 85341.266 | 96.77 |
|
||
| ^3B3u | 2 | 0.5558857 | 15.12642 | 122002.814 | 98.80 |
|
||
| ^3B3u | 3 | 0.6201458 | 16.87502 | 136106.259 | 97.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4623985 | 12.58250 | 101484.740 | 84.65 |
|
||
| ^1B2u | 2 | 0.5741443 | 15.62326 | 126010.111 | 96.09 |
|
||
| ^1B2u | 3 | 0.6267422 | 17.05452 | 137554.014 | 93.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3888434 | 10.58097 | 85341.266 | 96.77 |
|
||
| ^3B2u | 2 | 0.5558857 | 15.12642 | 122002.814 | 98.80 |
|
||
| ^3B2u | 3 | 0.6201458 | 16.87502 | 136106.259 | 97.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6483122 | 17.64147 | 142288.080 | 92.47 |
|
||
| ^1B1g | 2 | 0.6546330 | 17.81347 | 143675.325 | 93.19 |
|
||
| ^1B1g | 3 | 0.9620967 | 26.17998 | 211155.819 | 92.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6449277 | 17.54937 | 141545.258 | 98.16 |
|
||
| ^3B1g | 2 | 0.6544870 | 17.80950 | 143643.293 | 97.85 |
|
||
| ^3B1g | 3 | 0.9607594 | 26.14359 | 210862.304 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2747278 | 7.47572 | 60295.790 | 97.15 |
|
||
| ^1B1u | 2 | 0.3997406 | 10.87750 | 87732.924 | 96.46 |
|
||
| ^1B1u | 3 | 0.5401420 | 14.69801 | 118547.471 | 93.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1653246 | 4.49871 | 36284.546 | 99.37 |
|
||
| ^3B1u | 2 | 0.2086974 | 5.67894 | 45803.776 | 99.33 |
|
||
| ^3B1u | 3 | 0.4568903 | 12.43262 | 100275.821 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2420971 | 6.58780 | 53134.170 | 94.09 |
|
||
| ^1B2g | 2 | 0.5295411 | 14.40955 | 116220.829 | 97.08 |
|
||
| ^1B2g | 3 | 0.6762221 | 18.40094 | 148413.598 | 94.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2060994 | 5.60825 | 45233.588 | 98.40 |
|
||
| ^3B2g | 2 | 0.4875432 | 13.26673 | 107003.362 | 99.24 |
|
||
| ^3B2g | 3 | 0.6633937 | 18.05186 | 145598.078 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2420971 | 6.58780 | 53134.170 | 94.09 |
|
||
| ^1B3g | 2 | 0.5295411 | 14.40955 | 116220.829 | 97.08 |
|
||
| ^1B3g | 3 | 0.6762221 | 18.40094 | 148413.598 | 94.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2060994 | 5.60825 | 45233.588 | 98.40 |
|
||
| ^3B3g | 2 | 0.4875432 | 13.26673 | 107003.362 | 99.24 |
|
||
| ^3B3g | 3 | 0.6633937 | 18.05186 | 145598.078 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2481692 | 6.75303 | 54466.839 | 97.61 |
|
||
| ^1Au | 2 | 0.2747279 | 7.47573 | 60295.810 | 97.15 |
|
||
| ^1Au | 3 | 0.7628885 | 20.75925 | 167434.676 | 94.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2086968 | 5.67893 | 45803.652 | 99.33 |
|
||
| ^3Au | 2 | 0.2459743 | 6.69330 | 53985.108 | 99.12 |
|
||
| ^3Au | 3 | 0.7587125 | 20.64562 | 166518.155 | 98.45 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7743783420
|
||
2 ^1Ag -108.6712928012
|
||
3 ^1Ag -108.6640002543
|
||
1 ^3Ag -108.7981584731
|
||
2 ^3Ag -108.6951437972
|
||
3 ^3Ag -108.6746800335
|
||
1 ^1B3u -108.8572069372
|
||
2 ^1B3u -108.7454611237
|
||
3 ^1B3u -108.6928632279
|
||
1 ^3B3u -108.9307620144
|
||
2 ^3B3u -108.7637197122
|
||
3 ^3B3u -108.6994596864
|
||
1 ^1B2u -108.8572069372
|
||
2 ^1B2u -108.7454611237
|
||
3 ^1B2u -108.6928632279
|
||
1 ^3B2u -108.9307620144
|
||
2 ^3B2u -108.7637197122
|
||
3 ^3B2u -108.6994596864
|
||
1 ^1B1g -108.6712932394
|
||
2 ^1B1g -108.6649724832
|
||
3 ^1B1g -108.3575087289
|
||
1 ^3B1g -108.6746777824
|
||
2 ^3B1g -108.6651184316
|
||
3 ^3B1g -108.3588460822
|
||
1 ^1B1u -109.0448776010
|
||
2 ^1B1u -108.9198648229
|
||
3 ^1B1u -108.7794634134
|
||
1 ^3B1u -109.1542808805
|
||
2 ^3B1u -109.1109080790
|
||
3 ^3B1u -108.8627151769
|
||
1 ^1B2g -109.0775083466
|
||
2 ^1B2g -108.7900643761
|
||
3 ^1B2g -108.6433833227
|
||
1 ^3B2g -109.1135060438
|
||
2 ^3B2g -108.8320622421
|
||
3 ^3B2g -108.6562117751
|
||
1 ^1B3g -109.0775083466
|
||
2 ^1B3g -108.7900643761
|
||
3 ^1B3g -108.6433833227
|
||
1 ^3B3g -109.1135060438
|
||
2 ^3B3g -108.8320622421
|
||
3 ^3B3g -108.6562117751
|
||
1 ^1Au -109.0714362584
|
||
2 ^1Au -109.0448775139
|
||
3 ^1Au -108.5567169140
|
||
1 ^3Au -109.1109086442
|
||
2 ^3Au -109.0736311839
|
||
3 ^3Au -108.5608928910
|
||
|
||
|
||
Total SCF energy: -108.7694569189
|
||
Total RSTAR energy: -109.3196054391
|
||
Total CCSD energy: -109.2335126435
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3913664 | 10.64962 | 85894.988 | 1.66 |
|
||
| ^1Ag | 2 | 0.5245125 | 14.27271 | 115117.188 | 27.53 |
|
||
| ^1Ag | 3 | 0.5321901 | 14.48163 | 116802.221 | 1.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3900590 | 10.61405 | 85608.057 | 0.50 |
|
||
| ^3Ag | 2 | 0.5316193 | 14.46610 | 116676.943 | 98.35 |
|
||
| ^3Ag | 3 | 0.5658951 | 15.39879 | 124199.620 | 57.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4230392 | 11.51148 | 92846.370 | 55.46 |
|
||
| ^1B3u | 2 | 0.5449111 | 14.82779 | 119594.165 | 92.80 |
|
||
| ^1B3u | 3 | 0.5499657 | 14.96533 | 120703.528 | 38.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3767941 | 10.25309 | 82696.747 | 95.78 |
|
||
| ^3B3u | 2 | 0.4508485 | 12.26821 | 98949.817 | 5.95 |
|
||
| ^3B3u | 3 | 0.5121268 | 13.93568 | 112398.846 | 18.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4230392 | 11.51148 | 92846.370 | 55.46 |
|
||
| ^1B2u | 2 | 0.5449111 | 14.82779 | 119594.165 | 92.80 |
|
||
| ^1B2u | 3 | 0.5499657 | 14.96533 | 120703.528 | 38.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3767941 | 10.25309 | 82696.747 | 95.78 |
|
||
| ^3B2u | 2 | 0.4508485 | 12.26821 | 98949.817 | 5.95 |
|
||
| ^3B2u | 3 | 0.5121268 | 13.93568 | 112398.846 | 18.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4519386 | 12.29787 | 99189.051 | 0.03 |
|
||
| ^1B1g | 2 | 0.5245126 | 14.27271 | 115117.203 | 17.12 |
|
||
| ^1B1g | 3 | 0.5321899 | 14.48162 | 116802.174 | 0.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3900590 | 10.61405 | 85608.062 | 0.50 |
|
||
| ^3B1g | 2 | 0.4487828 | 12.21200 | 98496.431 | 2.41 |
|
||
| ^3B1g | 3 | 0.5460075 | 14.85762 | 119834.795 | 41.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2243316 | 6.10437 | 49235.085 | 95.59 |
|
||
| ^1B1u | 2 | 0.3816706 | 10.38578 | 83767.004 | 95.88 |
|
||
| ^1B1u | 3 | 0.5587941 | 15.20556 | 122641.132 | 94.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0994038 | 2.70492 | 21816.616 | 99.40 |
|
||
| ^3B1u | 2 | 0.1559894 | 4.24469 | 34235.713 | 99.31 |
|
||
| ^3B1u | 3 | 0.4386853 | 11.93723 | 96280.294 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2235702 | 6.08365 | 49067.983 | 94.39 |
|
||
| ^1B2g | 2 | 0.4846704 | 13.18855 | 106372.861 | 95.65 |
|
||
| ^1B2g | 3 | 0.6447580 | 17.54476 | 141508.030 | 93.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1804281 | 4.90970 | 39599.399 | 98.73 |
|
||
| ^3B2g | 2 | 0.4401742 | 11.97775 | 96607.067 | 99.02 |
|
||
| ^3B2g | 3 | 0.6354642 | 17.29186 | 139468.260 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2235702 | 6.08365 | 49067.983 | 94.39 |
|
||
| ^1B3g | 2 | 0.4846704 | 13.18855 | 106372.861 | 95.65 |
|
||
| ^1B3g | 3 | 0.6447580 | 17.54476 | 141508.030 | 93.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1804281 | 4.90970 | 39599.399 | 98.73 |
|
||
| ^3B3g | 2 | 0.4401742 | 11.97775 | 96607.067 | 99.02 |
|
||
| ^3B3g | 3 | 0.6354642 | 17.29186 | 139468.260 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2030683 | 5.52577 | 44568.341 | 96.93 |
|
||
| ^1Au | 2 | 0.2243318 | 6.10438 | 49235.139 | 95.59 |
|
||
| ^1Au | 3 | 0.7269555 | 19.78147 | 159548.291 | 88.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1559888 | 4.24467 | 34235.577 | 99.31 |
|
||
| ^3Au | 2 | 0.1926466 | 5.24218 | 42281.034 | 98.90 |
|
||
| ^3Au | 3 | 0.7258994 | 19.75273 | 159316.511 | 97.11 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8421462784
|
||
2 ^1Ag -108.7090001388
|
||
3 ^1Ag -108.7013225595
|
||
1 ^3Ag -108.8434536318
|
||
2 ^3Ag -108.7018933713
|
||
3 ^3Ag -108.6676175292
|
||
1 ^1B3u -108.8104734515
|
||
2 ^1B3u -108.6886015279
|
||
3 ^1B3u -108.6835468965
|
||
1 ^3B3u -108.8567185387
|
||
2 ^3B3u -108.7826640999
|
||
3 ^3B3u -108.7213858135
|
||
1 ^1B2u -108.8104734515
|
||
2 ^1B2u -108.6886015279
|
||
3 ^1B2u -108.6835468965
|
||
1 ^3B2u -108.8567185387
|
||
2 ^3B2u -108.7826640999
|
||
3 ^3B2u -108.7213858135
|
||
1 ^1B1g -108.7815740674
|
||
2 ^1B1g -108.7090000664
|
||
3 ^1B1g -108.7013227751
|
||
1 ^3B1g -108.8434536112
|
||
2 ^3B1g -108.7847298793
|
||
3 ^3B1g -108.6875051373
|
||
1 ^1B1u -109.0091810890
|
||
2 ^1B1u -108.8518420853
|
||
3 ^1B1u -108.6747185247
|
||
1 ^3B1u -109.1341088250
|
||
2 ^3B1u -109.0775232540
|
||
3 ^3B1u -108.7948273410
|
||
1 ^1B2g -109.0099424627
|
||
2 ^1B2g -108.7488422237
|
||
3 ^1B2g -108.5887546133
|
||
1 ^3B2g -109.0530845041
|
||
2 ^3B2g -108.7933384526
|
||
3 ^3B2g -108.5980484892
|
||
1 ^1B3g -109.0099424627
|
||
2 ^1B3g -108.7488422237
|
||
3 ^1B3g -108.5887546133
|
||
1 ^3B3g -109.0530845041
|
||
2 ^3B3g -108.7933384526
|
||
3 ^3B3g -108.5980484892
|
||
1 ^1Au -109.0304443363
|
||
2 ^1Au -109.0091808429
|
||
3 ^1Au -108.5065571339
|
||
1 ^3Au -109.0775238774
|
||
2 ^3Au -109.0408660781
|
||
3 ^3Au -108.5076132029
|
||
|
||
|
||
Total SCF energy: -108.7694569189
|
||
Total RSTAR energy: -109.2335126435
|
||
Total CC3 energy: -109.2750909542
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3137985 | 8.53889 | 68870.818 | 1.05 |
|
||
| ^1Ag | 2 | 0.4400637 | 11.97474 | 96582.823 | 0.27 |
|
||
| ^1Ag | 3 | 0.4539215 | 12.35183 | 99624.245 | 8.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3160191 | 8.59932 | 69358.170 | 0.36 |
|
||
| ^3Ag | 2 | 0.4796067 | 13.05076 | 105261.499 | 12.39 |
|
||
| ^3Ag | 3 | 0.4817790 | 13.10987 | 105738.261 | 7.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3615977 | 9.83957 | 79361.526 | 23.18 |
|
||
| ^1B3u | 2 | 0.4695468 | 12.77702 | 103053.618 | 13.63 |
|
||
| ^1B3u | 3 | 0.5027368 | 13.68016 | 110337.967 | 59.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3494626 | 9.50936 | 76698.186 | 38.04 |
|
||
| ^3B3u | 2 | 0.3600848 | 9.79840 | 79029.468 | 57.84 |
|
||
| ^3B3u | 3 | 0.4163005 | 11.32811 | 91367.408 | 66.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3615977 | 9.83957 | 79361.526 | 23.18 |
|
||
| ^1B2u | 2 | 0.4695468 | 12.77702 | 103053.618 | 13.63 |
|
||
| ^1B2u | 3 | 0.5027368 | 13.68016 | 110337.967 | 59.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3494626 | 9.50936 | 76698.186 | 38.04 |
|
||
| ^3B2u | 2 | 0.3600848 | 9.79840 | 79029.468 | 57.84 |
|
||
| ^3B2u | 3 | 0.4163005 | 11.32811 | 91367.408 | 66.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3799146 | 10.33800 | 83381.625 | 0.03 |
|
||
| ^1B1g | 2 | 0.4400633 | 11.97473 | 96582.731 | 0.14 |
|
||
| ^1B1g | 3 | 0.4539153 | 12.35166 | 99622.901 | 5.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3160176 | 8.59928 | 69357.845 | 0.36 |
|
||
| ^3B1g | 2 | 0.3671216 | 9.98989 | 80573.874 | 1.22 |
|
||
| ^3B1g | 3 | 0.4554658 | 12.39386 | 99963.193 | 4.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2116672 | 5.75976 | 46455.578 | 95.76 |
|
||
| ^1B1u | 2 | 0.3248681 | 8.84011 | 71300.306 | 96.19 |
|
||
| ^1B1u | 3 | 0.5271518 | 14.34453 | 115696.440 | 92.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1040641 | 2.83173 | 22839.422 | 99.33 |
|
||
| ^3B1u | 2 | 0.1531824 | 4.16830 | 33619.643 | 99.29 |
|
||
| ^3B1u | 3 | 0.4314745 | 11.74102 | 94697.697 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2175977 | 5.92113 | 47757.165 | 93.43 |
|
||
| ^1B2g | 2 | 0.4658243 | 12.67572 | 102236.614 | 94.38 |
|
||
| ^1B2g | 3 | 0.6011137 | 16.35714 | 131929.204 | 34.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1764357 | 4.80106 | 38723.152 | 98.54 |
|
||
| ^3B2g | 2 | 0.4273825 | 11.62967 | 93799.608 | 98.77 |
|
||
| ^3B2g | 3 | 0.5769167 | 15.69870 | 126618.579 | 17.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2175977 | 5.92113 | 47757.165 | 93.43 |
|
||
| ^1B3g | 2 | 0.4658243 | 12.67572 | 102236.614 | 94.38 |
|
||
| ^1B3g | 3 | 0.6011137 | 16.35714 | 131929.204 | 34.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1764357 | 4.80106 | 38723.152 | 98.54 |
|
||
| ^3B3g | 2 | 0.4273825 | 11.62967 | 93799.608 | 98.77 |
|
||
| ^3B3g | 3 | 0.5769167 | 15.69870 | 126618.579 | 17.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1926182 | 5.24141 | 42274.815 | 97.20 |
|
||
| ^1Au | 2 | 0.2116679 | 5.75978 | 46455.745 | 95.76 |
|
||
| ^1Au | 3 | 0.6963910 | 18.94976 | 152840.163 | 81.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1531817 | 4.16829 | 33619.498 | 99.29 |
|
||
| ^3Au | 2 | 0.1831883 | 4.98481 | 40205.178 | 98.81 |
|
||
| ^3Au | 3 | 0.6402194 | 17.42126 | 140511.919 | 2.79 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9612924146
|
||
2 ^1Ag -108.8350272308
|
||
3 ^1Ag -108.8211694919
|
||
1 ^3Ag -108.9590718768
|
||
2 ^3Ag -108.7954842711
|
||
3 ^3Ag -108.7933119840
|
||
1 ^1B3u -108.9134932314
|
||
2 ^1B3u -108.8055441162
|
||
3 ^1B3u -108.7723541802
|
||
1 ^3B3u -108.9256283046
|
||
2 ^3B3u -108.9150062017
|
||
3 ^3B3u -108.8587904076
|
||
1 ^1B2u -108.9134932314
|
||
2 ^1B2u -108.8055441162
|
||
3 ^1B2u -108.7723541802
|
||
1 ^3B2u -108.9256283046
|
||
2 ^3B2u -108.9150062017
|
||
3 ^3B2u -108.8587904076
|
||
1 ^1B1g -108.8951763149
|
||
2 ^1B1g -108.8350276459
|
||
3 ^1B1g -108.8211756132
|
||
1 ^3B1g -108.9590733566
|
||
2 ^3B1g -108.9079693662
|
||
3 ^3B1g -108.8196251315
|
||
1 ^1B1u -109.0634237629
|
||
2 ^1B1u -108.9502228531
|
||
3 ^1B1u -108.7479391799
|
||
1 ^3B1u -109.1710268892
|
||
2 ^3B1u -109.1219085890
|
||
3 ^3B1u -108.8436164948
|
||
1 ^1B2g -109.0574932994
|
||
2 ^1B2g -108.8092666592
|
||
3 ^1B2g -108.6739772650
|
||
1 ^3B2g -109.0986552879
|
||
2 ^3B2g -108.8477084874
|
||
3 ^3B2g -108.6981742546
|
||
1 ^1B3g -109.0574932994
|
||
2 ^1B3g -108.8092666592
|
||
3 ^1B3g -108.6739772650
|
||
1 ^3B3g -109.0986552879
|
||
2 ^3B3g -108.8477084874
|
||
3 ^3B3g -108.6981742546
|
||
1 ^1Au -109.0824727216
|
||
2 ^1Au -109.0634230045
|
||
3 ^1Au -108.5786999256
|
||
1 ^3Au -109.1219092485
|
||
2 ^3Au -109.0919026841
|
||
3 ^3Au -108.6348715391
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 63096.738 19351.933
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:06:12 2020
|
||
Host name : nazare080.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 17 hours 31 minutes 40 seconds
|
||
Total wall time used in DALTON: 5 hours 22 minutes 33 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:06:12 2020
|
||
Host name : nazare080.cluster
|