18292 lines
840 KiB
Plaintext
18292 lines
840 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 Oct 9 09:07:31 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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.CCSD
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||
.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
|
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|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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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 1.900
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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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****************************************************************************
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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-pVDZ"
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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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|
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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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|
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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 0.95000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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|
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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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||
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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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||
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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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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
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 0.9500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
|
||
|
||
|
||
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: 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.077874 0.000000 1.000000 0.000000
|
||
IC 7.077874 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 71402.65 MHz ( 2.381736 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 25.789473684211 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
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: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.04 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
|
||
-15.723382 -1.394222 -0.453891
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.667020
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.667020
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.705435 -0.804733 -0.195938
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.350380
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.350380
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:07:31 2019
|
||
Host name : nazare020.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 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.535106424 3.03D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.006056
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.921083552 4.94D-01 -3.86D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990024
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.933310145 9.75D-02 -1.22D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.996221
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.934025310 1.68D-02 -7.15D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995763
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.934048038 1.48D-03 -2.27D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995865
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.934048210 1.06D-04 -1.72D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995860
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.934048211 1.19D-05 -6.43D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995861
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.934048211 1.39D-06 -1.46D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995861
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.934048211 3.04D-07 -2.56D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.934048210780 3.04D-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 -15.65915438 -1.54043959 -0.63374742 0.77736563 0.88538805
|
||
1.72924840 2.85983542 3.87265057
|
||
|
||
2 B3u -0.65130150 0.84232558 1.98666836
|
||
|
||
3 B2u -0.65130150 0.84232558 1.98666836
|
||
|
||
4 B1g 1.72924840
|
||
|
||
5 B1u -15.65288015 -0.74344514 0.61462839 1.23890857 1.71808840
|
||
2.36622803 3.57100464 4.32085940
|
||
|
||
6 B2g 0.22701723 1.07528583 3.10169225
|
||
|
||
7 B3g 0.22701723 1.07528583 3.10169225
|
||
|
||
8 Au 2.36622803
|
||
|
||
E(LUMO) : 0.22701723 au (symmetry 6)
|
||
- E(HOMO) : -0.63374742 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.86076465 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.025 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.934048210780
|
||
@ Nuclear repulsion: 25.789473684211
|
||
@ Electronic energy: -134.723521894991
|
||
|
||
@ Final gradient norm: 0.000000303810
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:07:31 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7069 -0.0198 -0.0085 0.2395 -0.3388 -0.0000 0.3483
|
||
2 N :s 0.0039 0.6556 0.1962 0.9021 -1.4663 -0.0000 0.7677
|
||
3 N :s -0.0001 -0.2119 0.2427 -0.8133 1.9592 0.0000 -1.0436
|
||
4 N :pz -0.0027 -0.3528 0.6665 -0.5071 -0.5677 -0.0000 -0.4357
|
||
5 N :pz 0.0017 0.1330 -0.1063 1.2084 0.6210 -0.0000 0.8425
|
||
6 N :dxx -0.0010 -0.0072 0.0042 0.0338 -0.1023 -0.3189 0.4149
|
||
7 N :dyy -0.0010 -0.0072 0.0042 0.0338 -0.1023 0.3189 0.4149
|
||
8 N :dzz -0.0003 0.0197 -0.0183 0.0749 -0.1273 0.0000 -0.3380
|
||
|
||
Orbital 8
|
||
1 N :s 0.4327
|
||
2 N :s 2.8271
|
||
3 N :s -0.8576
|
||
4 N :pz -0.1886
|
||
5 N :pz 0.1962
|
||
6 N :dxx -0.4366
|
||
7 N :dyy -0.4366
|
||
8 N :dzz -0.7163
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6414 -0.9017 0.4897
|
||
2 N :px -0.0618 1.0339 -0.3171
|
||
3 N :dxz -0.0497 0.1030 0.6002
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6414 -0.9017 0.4897
|
||
2 N :py -0.0618 1.0339 -0.3171
|
||
3 N :dyz -0.0497 0.1030 0.6002
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6379
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7084 -0.0013 0.0150 0.3690 -0.6017 0.0000 0.4651
|
||
2 N :s 0.0056 0.6225 -0.3405 1.1509 -2.5560 0.0000 1.8803
|
||
3 N :s -0.0027 0.0678 -4.8705 -4.6724 9.0911 -0.0000 1.8469
|
||
4 N :pz -0.0040 0.3444 -0.0081 0.8911 0.4449 -0.0000 -2.0519
|
||
5 N :pz 0.0022 -0.0339 3.0198 0.8295 -3.4244 0.0000 -0.4849
|
||
6 N :dxx -0.0008 0.0030 0.0097 0.0253 -0.1800 0.4026 -0.3065
|
||
7 N :dyy -0.0008 0.0030 0.0097 0.0253 -0.1800 -0.4026 -0.3065
|
||
8 N :dzz 0.0003 -0.0088 -0.0508 0.2234 0.1162 0.0000 0.7221
|
||
|
||
Orbital 8
|
||
1 N :s -0.2509
|
||
2 N :s 0.6551
|
||
3 N :s 4.5698
|
||
4 N :pz 0.7462
|
||
5 N :pz -1.8705
|
||
6 N :dxx -0.6492
|
||
7 N :dyy -0.6492
|
||
8 N :dzz -0.7219
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6110 1.0891 -0.5962
|
||
2 N :px 0.4877 -1.7241 -0.2486
|
||
3 N :dxz 0.0118 0.1100 1.2119
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6110 1.0891 -0.5962
|
||
2 N :py 0.4877 -1.7241 -0.2486
|
||
3 N :dyz 0.0118 0.1100 1.2119
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.8052
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:07:31 2019
|
||
Host name : nazare020.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 -15.6592
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6529
|
||
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 : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2191245079511219
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2190465189741531
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2220047199032109
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2223240520568481
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2223119488400442
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2223126549489081
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2223127608144608
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2223127535773557
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.222312753577
|
||
Final 2-norm of the CC vector function: 2.38952467D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9340482108
|
||
|
||
Total MP2 energy: -109.2191245080
|
||
|
||
Total CC2 energy: -109.2223127536
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9544426727 25.9717062725
|
||
2 0.9938835568 27.0449473242
|
||
3 1.0768521943 29.3026387962
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.267870080903137
|
||
@@ 1 2 -108.228429196771089
|
||
@@ 1 3 -108.145460559287756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9377 %
|
||
|
||
Double Excitation Contribution : 5.0623 %
|
||
|
||
||T1||/||T2|| : 4.3306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.932070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | 0.048219 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.103052 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.103068 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
Printed all single excitations greater than 0.194872
|
||
|
||
Printed all double excitations greater than 0.044999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7177 %
|
||
|
||
Double Excitation Contribution : 4.2823 %
|
||
|
||
||T1||/||T2|| : 4.7278
|
||
|
||
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 | 6 | | 0.936265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.045966 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.054418 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.054417 |
|
||
| 1 5 5 1 | 1 2 1 2 | 19 8 | 599 | 0.045147 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.093545 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.093546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.195671
|
||
|
||
Printed all double excitations greater than 0.041387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9334 %
|
||
|
||
Double Excitation Contribution : 5.0666 %
|
||
|
||
||T1||/||T2|| : 4.3286
|
||
|
||
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 | 7 | | -0.892629 |
|
||
| 2 2 | 1 1 | 11 | | 0.259217 |
|
||
| 3 3 | 1 1 | 13 | | 0.259289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.046094 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.046091 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | -0.090563 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | -0.090563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.194868
|
||
|
||
Printed all double excitations greater than 0.045018
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8794846176 23.9319938371
|
||
2 0.9635681020 26.2200218355
|
||
3 1.0056610070 27.3654280474
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.342828135948267
|
||
@@ 1 2 -108.258744651594341
|
||
@@ 1 3 -108.216651746541672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2623 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2090 % / 0.5287 %
|
||
|
||
||T1||/||T2|| : 11.5998
|
||
|
||
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 | 6 | | 0.402863 |
|
||
| 1 1 | 2 2 | 7 | | 0.319652 |
|
||
| 5 5 | 1 1 | 15 | | 0.835515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.018916 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029728 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.018915 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199261
|
||
|
||
|
||
Printed all double excitations greater than 0.017178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4259 % / 0.8457 %
|
||
|
||
||T1||/||T2|| : 8.8114
|
||
|
||
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 | 6 | | 0.845342 |
|
||
| 1 1 | 2 2 | 7 | | -0.353573 |
|
||
| 2 2 | 1 1 | 11 | | -0.219333 |
|
||
| 3 3 | 1 1 | 13 | | -0.219334 |
|
||
| 5 5 | 1 1 | 15 | | -0.205743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.032890 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.032889 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.041159 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.041159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8354 % / 1.3900 %
|
||
|
||
||T1||/||T2|| : 6.6284
|
||
|
||
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 | 6 | | -0.326028 |
|
||
| 1 1 | 2 2 | 7 | | -0.643109 |
|
||
| 2 2 | 1 1 | 11 | | -0.340572 |
|
||
| 3 3 | 1 1 | 13 | | -0.340575 |
|
||
| 5 5 | 1 1 | 15 | | 0.463094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.041591 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.048671 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.041591 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.048672 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.039208 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.039209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.197762
|
||
|
||
|
||
Printed all double excitations greater than 0.029836
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5610702692 15.2674986632
|
||
2 1.0039571063 27.3190625503
|
||
3 1.0726364902 29.1879236536
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.661242484407111
|
||
@@ 2 2 -108.218355647260395
|
||
@@ 2 3 -108.149676263335564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3574 %
|
||
|
||
Double Excitation Contribution : 5.6426 %
|
||
|
||
||T1||/||T2|| : 4.0893
|
||
|
||
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 | 11 | | 0.962944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.051077 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.138662 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.109841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194275
|
||
|
||
Printed all double excitations greater than 0.047509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6968 %
|
||
|
||
Double Excitation Contribution : 4.3032 %
|
||
|
||
||T1||/||T2|| : 4.7158
|
||
|
||
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 | 3 | | 0.974960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.049871 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.061592 |
|
||
| 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.046459 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.083754 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.084457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.195649
|
||
|
||
Printed all double excitations greater than 0.041488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0995 %
|
||
|
||
Double Excitation Contribution : 1.9005 %
|
||
|
||
||T1||/||T2|| : 7.1846
|
||
|
||
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 | 5 | | 0.979360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.035587 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | -0.028734 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.051430 |
|
||
| 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.027743 |
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.035592 |
|
||
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | -0.033923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.198090
|
||
|
||
Printed all double excitations greater than 0.027571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4547044429 12.3731372967
|
||
2 0.9789764848 26.6393052614
|
||
3 1.0327928770 28.1037237860
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.767608310713470
|
||
@@ 2 2 -108.243336268741956
|
||
@@ 2 3 -108.189519876552495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3057 % / 0.8750 %
|
||
|
||
||T1||/||T2|| : 9.1486
|
||
|
||
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 | 11 | | 0.983799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.024229 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036005 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.036041 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.049460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3926 % / 0.8783 %
|
||
|
||
||T1||/||T2|| : 8.8141
|
||
|
||
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 | 3 | | 0.961783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.032885 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.028095 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.026479 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.039356 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 0.3863 %
|
||
|
||
||T1||/||T2|| : 14.0739
|
||
|
||
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 | 5 | | 0.958904 |
|
||
| 1 2 | 2 1 | 6 | | -0.200143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.017044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199497
|
||
|
||
|
||
Printed all double excitations greater than 0.014175
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5610702692 15.2674986632
|
||
2 1.0039571063 27.3190625503
|
||
3 1.0726364902 29.1879236536
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.661242484407111
|
||
@@ 3 2 -108.218355647260381
|
||
@@ 3 3 -108.149676263335564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3574 %
|
||
|
||
Double Excitation Contribution : 5.6426 %
|
||
|
||
||T1||/||T2|| : 4.0893
|
||
|
||
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 | 11 | | 0.962944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.051077 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.109841 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.138662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194275
|
||
|
||
Printed all double excitations greater than 0.047509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6968 %
|
||
|
||
Double Excitation Contribution : 4.3032 %
|
||
|
||
||T1||/||T2|| : 4.7158
|
||
|
||
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 | 3 | | 0.974960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.061592 |
|
||
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.049871 |
|
||
| 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.046459 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.084457 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.083754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.195649
|
||
|
||
Printed all double excitations greater than 0.041488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0995 %
|
||
|
||
Double Excitation Contribution : 1.9005 %
|
||
|
||
||T1||/||T2|| : 7.1846
|
||
|
||
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 | 6 | | 0.979360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.035587 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.051430 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | -0.028734 |
|
||
| 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.027743 |
|
||
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | -0.033923 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.035592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.198090
|
||
|
||
Printed all double excitations greater than 0.027571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4547044429 12.3731372967
|
||
2 0.9789764848 26.6393052614
|
||
3 1.0327928770 28.1037237860
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.767608310713456
|
||
@@ 3 2 -108.243336268741942
|
||
@@ 3 3 -108.189519876552495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3057 % / 0.8750 %
|
||
|
||
||T1||/||T2|| : 9.1486
|
||
|
||
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 | 11 | | 0.983799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.024229 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.049460 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036005 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.036041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3926 % / 0.8783 %
|
||
|
||
||T1||/||T2|| : 8.8141
|
||
|
||
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 | 3 | | 0.961783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.032885 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.028095 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.026479 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.039388 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 0.3863 %
|
||
|
||
||T1||/||T2|| : 14.0739
|
||
|
||
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 | 6 | | 0.958904 |
|
||
| 1 3 | 2 1 | 7 | | -0.200143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.017044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199497
|
||
|
||
|
||
Printed all double excitations greater than 0.014175
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.365
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0803154768 29.3968795079
|
||
2 1.0833310569 29.4789376165
|
||
3 1.7027450492 46.3340497448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.141997276751439
|
||
@@ 4 2 -108.138981696656174
|
||
@@ 4 3 -107.519567704397858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1159 %
|
||
|
||
Double Excitation Contribution : 2.8841 %
|
||
|
||
||T1||/||T2|| : 5.8029
|
||
|
||
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 | 5 | | 0.696734 |
|
||
| 3 2 | 1 1 | 3 | | 0.696734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.042473 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.051045 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.042473 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.051045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.197095
|
||
|
||
Printed all double excitations greater than 0.033965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3846 %
|
||
|
||
Double Excitation Contribution : 2.6154 %
|
||
|
||
||T1||/||T2|| : 6.1020
|
||
|
||
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 | 5 | | -0.697727 |
|
||
| 3 2 | 1 1 | 3 | | 0.697727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.042568 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.045591 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.042568 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.045591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.197367
|
||
|
||
Printed all double excitations greater than 0.032345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.3340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2799 %
|
||
|
||
Double Excitation Contribution : 87.7201 %
|
||
|
||
||T1||/||T2|| : 0.3742
|
||
|
||
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 | 2 | | -0.350105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.933991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
Printed all single excitations greater than 0.070085
|
||
|
||
Printed all double excitations greater than 0.187318
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
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 1.0574167849 28.7737744048
|
||
2 1.0837884291 29.4913833472
|
||
3 1.7215292951 46.8451950778
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.164895968646945
|
||
@@ 4 2 -108.138524324451780
|
||
@@ 4 3 -107.500783458471631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1284 % / 0.5716 %
|
||
|
||
||T1||/||T2|| : 11.9102
|
||
|
||
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 | 5 | | 0.704548 |
|
||
| 3 2 | 1 1 | 3 | | 0.704548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.018343 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.022604 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.018343 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.022604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.016733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1343 % / 0.6769 %
|
||
|
||
||T1||/||T2|| : 11.0577
|
||
|
||
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 | 5 | | -0.704163 |
|
||
| 3 2 | 1 1 | 3 | | 0.704163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.018671 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.025819 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.018671 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.025819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199187
|
||
|
||
|
||
Printed all double excitations greater than 0.018013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.8452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4807862253 13.0828587001
|
||
2 0.6905046739 18.7895879811
|
||
3 0.8456655233 23.0117294677
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.741526528256699
|
||
@@ 5 2 -108.531808079647092
|
||
@@ 5 3 -108.376647230276177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2076 %
|
||
|
||
Double Excitation Contribution : 1.7924 %
|
||
|
||
||T1||/||T2|| : 7.4021
|
||
|
||
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 | 13 | | 0.695729 |
|
||
| 7 3 | 1 1 | 16 | | -0.695729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.031371 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.030286 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.030286 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.031371 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.035875 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.028691 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.035875 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.028691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.198199
|
||
|
||
Printed all double excitations greater than 0.026776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9055 %
|
||
|
||
Double Excitation Contribution : 2.0945 %
|
||
|
||
||T1||/||T2|| : 6.8370
|
||
|
||
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 | 13 | | 0.678021 |
|
||
| 7 3 | 1 1 | 16 | | 0.678021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.031342 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.030162 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030162 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.031342 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.037218 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.032045 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.037218 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.032045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.197894
|
||
|
||
Printed all double excitations greater than 0.028945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6371 %
|
||
|
||
Double Excitation Contribution : 4.3629 %
|
||
|
||
||T1||/||T2|| : 4.6820
|
||
|
||
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 | 7 | | 0.973922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.055528 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.048810 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.089892 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.089892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.195588
|
||
|
||
Printed all double excitations greater than 0.041775
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3776947881 10.2775979923
|
||
2 0.4221091523 11.4861743219
|
||
3 0.7987183270 21.7342312721
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.844617965504980
|
||
@@ 5 2 -108.800203601273921
|
||
@@ 5 3 -108.423594426557401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1227 % / 0.2639 %
|
||
|
||
||T1||/||T2|| : 16.0514
|
||
|
||
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 | 13 | | 0.694325 |
|
||
| 7 3 | 1 1 | 16 | | 0.694325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003337 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003337 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004420 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004904 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004420 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004904 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004032 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.004474 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.002519 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003385 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003271 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003383 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004612 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006628 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.002764 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.004830 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011479 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004212 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009748 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003422 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003266 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005487 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003107 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.002810 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004032 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003385 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.002764 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.004830 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009748 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009867 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.004474 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011479 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004212 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.002519 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003271 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003383 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004612 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006628 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010377 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003633 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003266 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003422 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004222 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004577 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004222 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005487 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003107 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.002810 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004577 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003889 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003939 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002566 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004426 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002869 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005367 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005367 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009046 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002902 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009046 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004584 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003331 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002949 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005796 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002990 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.002806 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.002820 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003347 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004340 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.003960 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.008504 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003107 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004142 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.006696 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002977 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008504 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002820 |
|
||
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002783 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003020 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007898 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003834 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003889 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003939 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002566 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004426 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009046 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002869 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005367 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009046 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002902 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004584 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003331 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002949 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005367 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005796 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.002806 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008504 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002820 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004142 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.006696 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.002977 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003347 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004340 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003107 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003960 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008504 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002990 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002820 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.007898 |
|
||
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002783 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003020 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003834 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003385 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003385 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003633 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009867 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199613
|
||
|
||
|
||
Printed all double excitations greater than 0.002487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1016 % / 0.3048 %
|
||
|
||
||T1||/||T2|| : 15.6538
|
||
|
||
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 | 13 | | -0.697085 |
|
||
| 7 3 | 1 1 | 16 | | 0.697085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003325 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003325 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004222 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005101 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004222 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005101 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004102 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011671 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003329 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002648 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003663 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003376 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003488 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004873 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006569 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003152 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004969 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011683 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.004241 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003504 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.012188 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004140 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005164 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003442 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.002815 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004102 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003663 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003152 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.004969 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009184 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.005586 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011671 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011683 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004241 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.002693 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003329 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.002648 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003376 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003488 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004873 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006569 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.012188 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003561 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004140 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003504 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.002693 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004187 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004385 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004187 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005164 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003442 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.002815 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004385 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003953 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004012 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.002648 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004489 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002997 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005215 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009101 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002994 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004420 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004785 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003467 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.002988 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005893 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.002988 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.002821 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002654 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.003775 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003127 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004735 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003252 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.004198 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003746 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008211 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004264 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002949 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004087 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007584 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003359 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002867 |
|
||
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | -0.002841 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003034 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003874 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003780 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | 0.002577 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003953 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004012 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002648 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004489 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004420 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002997 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005215 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009101 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002994 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004785 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003467 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002988 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004264 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005893 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | 0.002729 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.003775 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.002821 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003252 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008211 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002867 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003874 |
|
||
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | -0.002577 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004087 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.007584 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003359 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003127 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004735 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002949 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004198 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002988 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002654 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003746 |
|
||
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002841 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003034 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003780 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004461 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004836 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002838 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.002623 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004006 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004593 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004461 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004836 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002838 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.002623 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009184 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003561 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005586 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004006 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199593
|
||
|
||
|
||
Printed all double excitations greater than 0.002550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3749 % / 0.7961 %
|
||
|
||
||T1||/||T2|| : 9.1867
|
||
|
||
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 | 7 | | 0.969238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.040243 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.040243 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.027384 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.027384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.198826
|
||
|
||
|
||
Printed all double excitations greater than 0.021643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4098863643 11.1535753413
|
||
2 0.9490450388 25.8248291832
|
||
3 1.1008316420 29.9551527618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.812426389279452
|
||
@@ 6 2 -108.273267714782207
|
||
@@ 6 3 -108.121481111544767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0600 %
|
||
|
||
Double Excitation Contribution : 3.9400 %
|
||
|
||
||T1||/||T2|| : 4.9377
|
||
|
||
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 | 4 | | 0.971032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054114 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.110410 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.087641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196020
|
||
|
||
Printed all double excitations greater than 0.039699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0663 %
|
||
|
||
Double Excitation Contribution : 2.9337 %
|
||
|
||
||T1||/||T2|| : 5.7521
|
||
|
||
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 | 7 | | 0.981014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.045736 |
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.040710 |
|
||
| 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | -0.037533 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.044250 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.044499 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.042161 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.059896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.197044
|
||
|
||
Printed all double excitations greater than 0.034256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7056 %
|
||
|
||
Double Excitation Contribution : 5.2944 %
|
||
|
||
||T1||/||T2|| : 4.2294
|
||
|
||
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 | 14 | | 0.951972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.056570 |
|
||
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | 0.057735 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.092254 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.093415 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194634
|
||
|
||
Printed all double excitations greater than 0.046019
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3539546811 9.6315968195
|
||
2 0.9222677093 25.0961809820
|
||
3 1.0819854791 29.4423225811
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.868358072508073
|
||
@@ 6 2 -108.300045044283891
|
||
@@ 6 3 -108.140327274488683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2835 % / 0.6794 %
|
||
|
||
||T1||/||T2|| : 10.1419
|
||
|
||
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 | 4 | | 0.985128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030812 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.042363 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2026 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2099 % / 0.5875 %
|
||
|
||
||T1||/||T2|| : 11.1537
|
||
|
||
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 | 7 | | 0.975266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | -0.019150 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.021256 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.023535 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.020198 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.018656 |
|
||
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.020328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199201
|
||
|
||
|
||
Printed all double excitations greater than 0.017860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3650 % / 0.9273 %
|
||
|
||
||T1||/||T2|| : 8.7399
|
||
|
||
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 | 14 | | 0.952978 |
|
||
| 6 1 | 2 2 | 5 | | -0.251093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.028683 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.040962 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.033810 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.039740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4098863643 11.1535753413
|
||
2 0.9490450388 25.8248291832
|
||
3 1.1008316420 29.9551527618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.812426389279452
|
||
@@ 7 2 -108.273267714782207
|
||
@@ 7 3 -108.121481111544753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0600 %
|
||
|
||
Double Excitation Contribution : 3.9400 %
|
||
|
||
||T1||/||T2|| : 4.9377
|
||
|
||
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 | 4 | | 0.971032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054114 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.087641 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.110410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196020
|
||
|
||
Printed all double excitations greater than 0.039699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0663 %
|
||
|
||
Double Excitation Contribution : 2.9337 %
|
||
|
||
||T1||/||T2|| : 5.7521
|
||
|
||
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 | 8 | | 0.981014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.040710 |
|
||
| 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | -0.037533 |
|
||
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.045736 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.044250 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.042161 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.044499 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.059896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.197044
|
||
|
||
Printed all double excitations greater than 0.034256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7056 %
|
||
|
||
Double Excitation Contribution : 5.2944 %
|
||
|
||
||T1||/||T2|| : 4.2294
|
||
|
||
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 | 14 | | 0.951972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.093415 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.092254 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.056570 |
|
||
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | 0.057735 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194634
|
||
|
||
Printed all double excitations greater than 0.046019
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3539546811 9.6315968195
|
||
2 0.9222677093 25.0961809820
|
||
3 1.0819854791 29.4423225811
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.868358072508073
|
||
@@ 7 2 -108.300045044283891
|
||
@@ 7 3 -108.140327274488683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2835 % / 0.6794 %
|
||
|
||
||T1||/||T2|| : 10.1419
|
||
|
||
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 | 4 | | 0.985128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030723 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.042363 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2026 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2099 % / 0.5875 %
|
||
|
||
||T1||/||T2|| : 11.1537
|
||
|
||
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 | 8 | | 0.975266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | -0.019150 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.021256 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.020328 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.020198 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.023535 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.018656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199201
|
||
|
||
|
||
Printed all double excitations greater than 0.017860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3650 % / 0.9273 %
|
||
|
||
||T1||/||T2|| : 8.7399
|
||
|
||
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 | 14 | | 0.952978 |
|
||
| 7 1 | 2 2 | 5 | | -0.251093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.033810 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.039740 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.028683 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.040962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4623479188 12.5811268563
|
||
2 0.4807861077 13.0828555001
|
||
3 1.2893750647 35.0856802754
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.759964834810120
|
||
@@ 8 2 -108.741526645852417
|
||
@@ 8 3 -107.932937688908680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5792 %
|
||
|
||
Double Excitation Contribution : 1.4208 %
|
||
|
||
||T1||/||T2|| : 8.3298
|
||
|
||
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 | 6 | | 0.695720 |
|
||
| 7 2 | 1 1 | 3 | | -0.695716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006579 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006579 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008332 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010256 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008332 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010255 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009732 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.005310 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.013311 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015665 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010281 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019993 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009257 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011933 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007637 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.011099 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008525 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008526 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011932 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007636 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009731 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.005309 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010280 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019995 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.013312 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015663 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009258 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.011100 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008767 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008411 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008766 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008411 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008046 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008204 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.005495 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009278 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.018973 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005200 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.011253 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.018973 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010012 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005049 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006156 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.011254 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.004880 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.007603 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006380 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005712 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.005143 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008498 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008498 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.007603 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006380 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.017457 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.017457 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005712 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007792 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005143 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008046 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008204 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.005495 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009277 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005200 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.011254 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.011253 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.018972 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.018972 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010010 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005049 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006156 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.004879 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.007603 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006380 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005712 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006380 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005142 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008498 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008498 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.007603 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.017456 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005712 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.005143 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.017456 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007792 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.010327 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.006947 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016817 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.005310 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.005047 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.009257 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007157 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013366 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010608 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006916 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005790 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.009732 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.011571 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011221 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008541 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.005348 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015984 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006891 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.009732 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.010328 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.005309 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.009257 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008541 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006890 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.011572 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.005348 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011220 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.006950 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.005047 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007157 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013366 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006915 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005790 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016817 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015984 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.198574
|
||
|
||
Printed all double excitations greater than 0.004768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2076 %
|
||
|
||
Double Excitation Contribution : 1.7924 %
|
||
|
||
||T1||/||T2|| : 7.4020
|
||
|
||
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 | 6 | | 0.695728 |
|
||
| 7 2 | 1 1 | 3 | | 0.695729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.035881 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.028689 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.035881 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.028689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.198199
|
||
|
||
Printed all double excitations greater than 0.026776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1222 %
|
||
|
||
Double Excitation Contribution : 4.8778 %
|
||
|
||
||T1||/||T2|| : 4.4160
|
||
|
||
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 | 7 | | 0.684923 |
|
||
| 7 2 | 2 1 | 4 | | 0.685104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.057900 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.069457 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.069470 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.057888 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.047965 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.056336 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.056325 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.047953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.195061
|
||
|
||
Printed all double excitations greater than 0.044172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4221098647 11.4861937076
|
||
2 0.4595199802 12.5041747322
|
||
3 1.2726755414 34.6312631307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.800202888862756
|
||
@@ 8 2 -108.762792773420742
|
||
@@ 8 3 -107.949637212211471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1016 % / 0.3048 %
|
||
|
||
||T1||/||T2|| : 15.6546
|
||
|
||
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 | 6 | | 0.697076 |
|
||
| 7 2 | 1 1 | 3 | | 0.697094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003325 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003325 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004222 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005101 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004221 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005101 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003665 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005996 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007208 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.006957 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008703 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004124 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003526 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.005774 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004118 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003561 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004118 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004123 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003526 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003666 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009182 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.006959 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.005585 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008703 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005995 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007208 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.005776 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004385 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004187 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004384 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004187 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003953 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004012 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.002647 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004489 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009101 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.002996 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004420 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.002994 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004782 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003467 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002987 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005215 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005893 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002988 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.002821 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.002867 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.003876 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | -0.002578 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004264 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.003776 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003127 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.004734 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003252 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004199 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004006 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002949 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004086 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.007584 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003358 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008211 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002653 |
|
||
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.002840 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003035 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003780 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003745 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003954 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004012 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.002648 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004490 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.002996 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005215 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004420 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.002994 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009102 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004782 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003467 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002987 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005893 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | -0.002729 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.003775 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.002821 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003252 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002653 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003745 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004264 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004086 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.007584 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003358 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003127 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.004734 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002948 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004198 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008211 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002988 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.002867 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | 0.002578 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.003876 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004006 |
|
||
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.002841 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003035 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003780 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003152 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.004968 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003327 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008274 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004101 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002837 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002623 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.004594 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003376 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003487 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.004872 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006568 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005163 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003442 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.002815 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004461 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004836 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006423 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004040 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003986 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.002648 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006200 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003390 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004101 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004460 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004836 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003152 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.004969 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002837 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002623 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.004593 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009182 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003988 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.005585 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003389 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006424 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.002648 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004039 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003328 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003376 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003487 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.004872 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006568 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003442 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.002815 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008273 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003561 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006200 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199593
|
||
|
||
|
||
Printed all double excitations greater than 0.002550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1265 % / 0.4301 %
|
||
|
||
||T1||/||T2|| : 13.3655
|
||
|
||
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 | 6 | | 0.698699 |
|
||
| 7 2 | 1 1 | 3 | | -0.698660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.017607 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.017606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.014922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1935 % / 1.0021 %
|
||
|
||
||T1||/||T2|| : 9.0905
|
||
|
||
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 | 7 | | 0.694895 |
|
||
| 7 2 | 2 1 | 4 | | 0.694852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.023888 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.029653 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.029647 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.023893 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.022731 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.022740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.021869
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2223127535773557
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2197844316546735
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2262821770168273
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2270071213759621
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2272822410434685
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2273183530906380
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2273205866163863
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2273215604138557
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2273215399041391
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2273215203346410
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2273215107113487
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.227321510711
|
||
Final 2-norm of the CC vector function: 2.47874933D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9340482108
|
||
|
||
Total RSTAR energy: -109.2223127536
|
||
|
||
Total CCSD energy: -109.2273215107
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
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 0.9027658482 24.5655083462
|
||
2 0.9077303784 24.7006000848
|
||
3 0.9575141177 26.0552845437
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.324555662540732
|
||
@@ 1 2 -108.319591132344911
|
||
@@ 1 3 -108.269807392993243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.1087 %
|
||
|
||
Double Excitation Contribution : 75.8913 %
|
||
|
||
||T1||/||T2|| : 0.5636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.466780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.262644 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.262646 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.455432 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.455439 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.282435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9222
|
||
|
||
Printed all single excitations greater than 0.098201
|
||
|
||
Printed all double excitations greater than 0.174231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4605 %
|
||
|
||
Double Excitation Contribution : 96.5395 %
|
||
|
||
||T1||/||T2|| : 0.1893
|
||
|
||
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 | 6 | | 0.085559 |
|
||
| 1 1 | 2 2 | 7 | | 0.094359 |
|
||
| 2 2 | 1 1 | 11 | | -0.090741 |
|
||
| 3 3 | 1 1 | 13 | | -0.090747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.328690 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.328694 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.281190 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.281217 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.672976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9273
|
||
|
||
Printed all single excitations greater than 0.037205
|
||
|
||
Printed all double excitations greater than 0.196509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6608 %
|
||
|
||
Double Excitation Contribution : 14.3392 %
|
||
|
||
||T1||/||T2|| : 2.4442
|
||
|
||
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 | 6 | | 0.298781 |
|
||
| 2 2 | 1 1 | 11 | | -0.203501 |
|
||
| 3 3 | 1 1 | 13 | | -0.203514 |
|
||
| 5 5 | 1 1 | 15 | | 0.824087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.091433 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.091434 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.136676 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.136676 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.170760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.185106
|
||
|
||
Printed all double excitations greater than 0.075734
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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 0.8745372481 23.7973690653
|
||
2 0.9613899139 26.1607503228
|
||
3 1.0079767996 27.4284439682
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.352784262563574
|
||
@@ 1 2 -108.265931596809523
|
||
@@ 1 3 -108.219344711126368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1415 % / 1.0825 %
|
||
|
||
||T1||/||T2|| : 8.9831
|
||
|
||
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 | 6 | | 0.416801 |
|
||
| 1 1 | 2 2 | 7 | | 0.337976 |
|
||
| 5 5 | 1 1 | 15 | | 0.819461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.033964 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.033964 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037027 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3603 % / 1.0841 %
|
||
|
||
||T1||/||T2|| : 8.2603
|
||
|
||
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 | 6 | | 0.802011 |
|
||
| 1 1 | 2 2 | 7 | | -0.421581 |
|
||
| 2 2 | 1 1 | 11 | | -0.251118 |
|
||
| 3 3 | 1 1 | 13 | | -0.251117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.024730 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.024730 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042399 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5734 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0991 % / 1.3275 %
|
||
|
||
||T1||/||T2|| : 6.3411
|
||
|
||
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 | 6 | | -0.390597 |
|
||
| 1 1 | 2 2 | 7 | | -0.268082 |
|
||
| 2 2 | 1 1 | 11 | | -0.537225 |
|
||
| 3 3 | 1 1 | 13 | | -0.537231 |
|
||
| 5 5 | 1 1 | 15 | | 0.407931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.036258 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.036258 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.078379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.197559
|
||
|
||
|
||
Printed all double excitations greater than 0.031155
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.5456407907 14.8476411975
|
||
2 0.9469398343 25.7675436549
|
||
3 0.9984420165 27.1689893234
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.681680719968412
|
||
@@ 2 2 -108.280381676409334
|
||
@@ 2 3 -108.228879494173569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5068 %
|
||
|
||
Double Excitation Contribution : 11.4932 %
|
||
|
||
||T1||/||T2|| : 2.7750
|
||
|
||
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 | 11 | | 0.932044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.234910 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.134600 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.098979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.188156
|
||
|
||
Printed all double excitations greater than 0.067803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.8910 %
|
||
|
||
Double Excitation Contribution : 85.1090 %
|
||
|
||
||T1||/||T2|| : 0.4183
|
||
|
||
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 | 3 | | -0.312168 |
|
||
| 6 5 | 1 1 | 11 | | 0.215017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.594704 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.629315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.077178
|
||
|
||
Printed all double excitations greater than 0.184509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.1733 %
|
||
|
||
Double Excitation Contribution : 26.8267 %
|
||
|
||
||T1||/||T2|| : 1.6516
|
||
|
||
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 | 3 | | 0.849532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.379926 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.241298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
Printed all single excitations greater than 0.171083
|
||
|
||
Printed all double excitations greater than 0.103589
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.4492557964 12.2248720831
|
||
2 0.8674549165 23.6046490171
|
||
3 0.9459479327 25.7405526403
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.778065714358434
|
||
@@ 2 2 -108.359866594231690
|
||
@@ 2 3 -108.281373577973540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2259 % / 1.4461 %
|
||
|
||
||T1||/||T2|| : 7.6686
|
||
|
||
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 | 11 | | 0.980909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.026241 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.039503 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.034012 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.070931 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.034343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3080 %
|
||
|
||
Double Excitation Contribution (+/-): 16.3683 % / 76.3237 %
|
||
|
||
||T1||/||T2|| : 0.2808
|
||
|
||
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 | 3 | | -0.254248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.564718 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.390702 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.619053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.054066
|
||
|
||
|
||
Printed all double excitations greater than 0.192553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6742 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6412 % / 59.6846 %
|
||
|
||
||T1||/||T2|| : 0.2214
|
||
|
||
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 | 3 | | -0.140077 |
|
||
| 6 5 | 1 1 | 11 | | 0.153182 |
|
||
| 6 5 | 2 1 | 12 | | 0.050013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.577104 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.567831 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.477806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.043240
|
||
|
||
|
||
Printed all double excitations greater than 0.195270
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.5456407907 14.8476411975
|
||
2 0.9469398343 25.7675436549
|
||
3 0.9984420165 27.1689893234
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.681680719968412
|
||
@@ 3 2 -108.280381676409320
|
||
@@ 3 3 -108.228879494173555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5068 %
|
||
|
||
Double Excitation Contribution : 11.4932 %
|
||
|
||
||T1||/||T2|| : 2.7750
|
||
|
||
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 | 11 | | 0.932044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.134600 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.234910 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.098979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.188156
|
||
|
||
Printed all double excitations greater than 0.067803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.8910 %
|
||
|
||
Double Excitation Contribution : 85.1090 %
|
||
|
||
||T1||/||T2|| : 0.4183
|
||
|
||
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 | 3 | | -0.312168 |
|
||
| 7 5 | 1 1 | 11 | | 0.215017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.594704 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.629315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.077178
|
||
|
||
Printed all double excitations greater than 0.184509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.1733 %
|
||
|
||
Double Excitation Contribution : 26.8267 %
|
||
|
||
||T1||/||T2|| : 1.6516
|
||
|
||
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 | 3 | | 0.849532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.241298 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.379926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
Printed all single excitations greater than 0.171083
|
||
|
||
Printed all double excitations greater than 0.103589
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.4492557964 12.2248720831
|
||
2 0.8674549165 23.6046490171
|
||
3 0.9459479327 25.7405526403
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.778065714358434
|
||
@@ 3 2 -108.359866594231676
|
||
@@ 3 3 -108.281373577973540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2259 % / 1.4461 %
|
||
|
||
||T1||/||T2|| : 7.6686
|
||
|
||
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 | 11 | | 0.980909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.026241 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.070931 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.039503 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.034012 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.034343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3080 %
|
||
|
||
Double Excitation Contribution (+/-): 16.3683 % / 76.3237 %
|
||
|
||
||T1||/||T2|| : 0.2808
|
||
|
||
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 | 3 | | -0.254248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.564718 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.390702 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.619053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.054066
|
||
|
||
|
||
Printed all double excitations greater than 0.192553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6742 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6412 % / 59.6846 %
|
||
|
||
||T1||/||T2|| : 0.2214
|
||
|
||
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 | 3 | | -0.140077 |
|
||
| 7 5 | 1 1 | 11 | | 0.153182 |
|
||
| 7 5 | 2 1 | 12 | | 0.050013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.567831 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.577104 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.477806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.043240
|
||
|
||
|
||
Printed all double excitations greater than 0.195270
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
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 0.8854746669 24.0949913700
|
||
2 1.0295029439 28.0142001509
|
||
3 1.0485706027 28.5330575426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.341846843783898
|
||
@@ 4 2 -108.197818566843736
|
||
@@ 4 3 -108.178750907963803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3331 %
|
||
|
||
Double Excitation Contribution : 99.6669 %
|
||
|
||
||T1||/||T2|| : 0.0578
|
||
|
||
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 | 2 | | -0.050387 |
|
||
| 8 5 | 1 1 | 7 | | 0.027260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.449860 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.868864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.011542
|
||
|
||
Printed all double excitations greater than 0.199667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.3185 %
|
||
|
||
Double Excitation Contribution : 39.6815 %
|
||
|
||
||T1||/||T2|| : 1.2329
|
||
|
||
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 | 5 | | 0.547329 |
|
||
| 3 2 | 1 1 | 3 | | 0.547329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.235190 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.323976 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.323976 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.235190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.155330
|
||
|
||
Printed all double excitations greater than 0.125986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.3599 %
|
||
|
||
Double Excitation Contribution : 21.6401 %
|
||
|
||
||T1||/||T2|| : 1.9029
|
||
|
||
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 | 5 | | -0.625152 |
|
||
| 3 2 | 1 1 | 3 | | 0.625152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.199331 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.199331 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.199331 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.199331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.177042
|
||
|
||
Printed all double excitations greater than 0.093038
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
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 0.8559374049 23.2912415836
|
||
2 0.9110010622 24.7895999184
|
||
3 0.9675615972 26.3286903695
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.371384105840420
|
||
@@ 4 2 -108.316320448541902
|
||
@@ 4 3 -108.259759913463640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5852 % / 99.4144 %
|
||
|
||
||T1||/||T2|| : 0.0021
|
||
|
||
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 | 5 | | 0.000868 |
|
||
| 2 3 | 2 1 | 6 | | 0.001228 |
|
||
| 3 2 | 1 1 | 3 | | -0.000868 |
|
||
| 3 2 | 2 1 | 4 | | -0.001228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.442355 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.869756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.000425
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0711 % / 98.1075 %
|
||
|
||
||T1||/||T2|| : 0.1362
|
||
|
||
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 | 5 | | -0.094218 |
|
||
| 3 2 | 1 1 | 3 | | -0.094218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.457043 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.499501 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.499501 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.457043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.026992
|
||
|
||
|
||
Printed all double excitations greater than 0.198170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2132 % / 90.9214 %
|
||
|
||
||T1||/||T2|| : 0.3119
|
||
|
||
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 | 5 | | 0.208043 |
|
||
| 3 2 | 1 1 | 3 | | -0.208043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.410095 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.504945 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.504945 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.410095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.059550
|
||
|
||
|
||
Printed all double excitations greater than 0.190929
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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 0.4714126599 12.8277910087
|
||
2 0.6914766236 18.8160360777
|
||
3 0.8474986118 23.0616103419
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.755908850857949
|
||
@@ 5 2 -108.535844887084153
|
||
@@ 5 3 -108.379822898955567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8432 %
|
||
|
||
Double Excitation Contribution : 3.1568 %
|
||
|
||
||T1||/||T2|| : 5.5388
|
||
|
||
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 | 13 | | 0.690519 |
|
||
| 7 3 | 1 1 | 16 | | -0.690519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.037070 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.038158 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.038158 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.037070 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.065178 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.041050 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.065178 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.041050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.196818
|
||
|
||
Printed all double excitations greater than 0.035535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0021 %
|
||
|
||
Double Excitation Contribution : 2.9979 %
|
||
|
||
||T1||/||T2|| : 5.6883
|
||
|
||
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 | 13 | | 0.672658 |
|
||
| 7 3 | 1 1 | 16 | | 0.672658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057679 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.044181 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057679 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.044181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.196979
|
||
|
||
Printed all double excitations greater than 0.034629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2671 %
|
||
|
||
Double Excitation Contribution : 5.7329 %
|
||
|
||
||T1||/||T2|| : 4.0550
|
||
|
||
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 | 7 | | 0.963797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.074488 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.048511 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.048213 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.088004 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.088004 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.049493 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.049493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.194182
|
||
|
||
Printed all double excitations greater than 0.047887
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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 0.3660917714 9.9618638480
|
||
2 0.4149034250 11.2900965071
|
||
3 0.7949255729 21.6310251818
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.861229739300100
|
||
@@ 5 2 -108.812418085734549
|
||
@@ 5 3 -108.432395937836560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 0.3600 %
|
||
|
||
||T1||/||T2|| : 14.3117
|
||
|
||
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 | 13 | | 0.693704 |
|
||
| 7 3 | 1 1 | 16 | | 0.693704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.002872 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003674 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003674 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.002872 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004655 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005073 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004655 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.002893 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.002893 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005073 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003870 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003402 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003199 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003521 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005408 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008079 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005004 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010075 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.007798 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003003 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006406 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004050 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003107 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003870 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003402 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005004 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007798 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010309 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010075 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003199 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003521 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005408 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008079 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010414 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003471 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003003 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004599 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005227 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004599 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006406 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004050 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003107 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005227 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004263 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004555 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002976 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005177 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003230 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002807 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007306 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003158 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007306 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010867 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003420 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010867 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005568 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003319 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002807 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003292 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004055 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003033 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003962 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003430 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003017 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005732 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002904 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.002811 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003169 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003991 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005179 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005661 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010656 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003442 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011280 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003567 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004349 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010656 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003169 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002793 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007930 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005154 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004263 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004555 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002976 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005177 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010867 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003230 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002807 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002807 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003430 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007306 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003158 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010867 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003420 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005568 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003319 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003292 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004055 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007306 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003962 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003033 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003017 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005732 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.002811 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010656 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003169 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011280 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003567 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004349 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003991 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005179 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003442 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005661 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010656 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002904 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003169 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.007930 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002793 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005154 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003402 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003402 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003471 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010309 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.199514
|
||
|
||
|
||
Printed all double excitations greater than 0.002788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0863 % / 0.4309 %
|
||
|
||
||T1||/||T2|| : 13.8679
|
||
|
||
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 | 13 | | -0.696430 |
|
||
| 7 3 | 1 1 | 16 | | 0.696430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003887 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003887 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004543 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005141 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004543 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005141 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004269 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013492 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003666 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003179 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003632 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003387 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003325 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005218 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008033 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005735 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.009910 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.003696 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.002930 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.013618 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004353 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006006 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004338 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003173 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004269 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003632 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005735 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006038 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.003696 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003815 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013492 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.009910 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003191 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003666 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003179 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003387 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003325 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005218 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008033 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003137 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.013618 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004353 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002930 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003191 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004441 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005064 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004441 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006006 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004338 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003173 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005064 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004388 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004642 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003040 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005154 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003246 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.002878 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007247 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003181 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011093 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003482 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004579 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005516 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003510 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003611 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004153 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003029 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003920 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.003614 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002991 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005614 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003021 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004458 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003562 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005427 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003976 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005815 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003741 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010446 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005217 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003171 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003268 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.011867 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003620 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004443 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003382 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004134 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005069 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004388 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004642 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003040 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005154 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004579 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003246 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002878 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003614 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007247 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003181 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011093 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003482 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005516 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003510 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003611 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004153 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003920 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003029 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002991 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005217 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005614 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004458 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003976 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010446 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003382 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004134 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003268 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011867 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003620 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004443 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003562 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005427 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003171 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005815 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003021 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003741 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005069 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004648 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006481 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003207 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004243 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003867 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004004 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006747 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003424 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004648 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006481 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003207 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004243 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006038 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003867 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003815 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004004 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006747 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003137 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.002877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2516 % / 1.7536 %
|
||
|
||
||T1||/||T2|| : 6.9907
|
||
|
||
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 | 7 | | 0.961382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.040712 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.040712 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.055282 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.028503 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.055282 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.028503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.197985
|
||
|
||
|
||
Printed all double excitations greater than 0.028321
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.4073822792 11.0854357194
|
||
2 0.9337020062 25.4073240283
|
||
3 1.0162760087 27.6542769360
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.819939231520664
|
||
@@ 6 2 -108.293619504511497
|
||
@@ 6 3 -108.211045502013675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3851 %
|
||
|
||
Double Excitation Contribution : 5.6149 %
|
||
|
||
||T1||/||T2|| : 4.1000
|
||
|
||
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 | 4 | | 0.962523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.051438 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.148973 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093480 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.054013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.194304
|
||
|
||
Printed all double excitations greater than 0.047391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0525 %
|
||
|
||
Double Excitation Contribution : 6.9475 %
|
||
|
||
||T1||/||T2|| : 3.6597
|
||
|
||
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 | 7 | | 0.954366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.054258 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.119417 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.079165 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.087050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.192927
|
||
|
||
Printed all double excitations greater than 0.052716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.1496 %
|
||
|
||
Double Excitation Contribution : 59.8504 %
|
||
|
||
||T1||/||T2|| : 0.8190
|
||
|
||
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 | 14 | | -0.214349 |
|
||
| 5 2 | 1 1 | 7 | | 0.166718 |
|
||
| 6 1 | 1 1 | 1 | | -0.547844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.554493 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | -0.170685 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | -0.450861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.126727
|
||
|
||
Printed all double excitations greater than 0.154726
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.3514866833 9.5644391842
|
||
2 0.9087107168 24.7272764505
|
||
3 0.9682713066 26.3480025440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.875834827404262
|
||
@@ 6 2 -108.318610793911930
|
||
@@ 6 3 -108.259050204088254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2241 % / 0.9392 %
|
||
|
||
||T1||/||T2|| : 9.2175
|
||
|
||
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 | 4 | | 0.983590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031405 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053179 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029233 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198833
|
||
|
||
|
||
Printed all double excitations greater than 0.021571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2362 % / 1.7169 %
|
||
|
||
||T1||/||T2|| : 7.0852
|
||
|
||
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 | 7 | | 0.972060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.065955 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.028324 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.051635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198037
|
||
|
||
|
||
Printed all double excitations greater than 0.027951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.2808 %
|
||
|
||
Double Excitation Contribution (+/-): 11.1437 % / 62.5755 %
|
||
|
||
||T1||/||T2|| : 0.5971
|
||
|
||
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 | 14 | | 0.223119 |
|
||
| 5 2 | 1 1 | 7 | | 0.114957 |
|
||
| 6 1 | 1 1 | 1 | | -0.431548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.455674 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.321784 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.600223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.102530
|
||
|
||
|
||
Printed all double excitations greater than 0.171720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.4073822792 11.0854357194
|
||
2 0.9337020062 25.4073240283
|
||
3 1.0162760087 27.6542769360
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.819939231520650
|
||
@@ 7 2 -108.293619504511511
|
||
@@ 7 3 -108.211045502013661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3851 %
|
||
|
||
Double Excitation Contribution : 5.6149 %
|
||
|
||
||T1||/||T2|| : 4.1000
|
||
|
||
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 | 4 | | 0.962523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.051438 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093480 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.148973 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.054013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.194304
|
||
|
||
Printed all double excitations greater than 0.047391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0525 %
|
||
|
||
Double Excitation Contribution : 6.9475 %
|
||
|
||
||T1||/||T2|| : 3.6597
|
||
|
||
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 | 8 | | 0.954366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.054258 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.119417 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.079165 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.087050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.192927
|
||
|
||
Printed all double excitations greater than 0.052716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.1496 %
|
||
|
||
Double Excitation Contribution : 59.8504 %
|
||
|
||
||T1||/||T2|| : 0.8190
|
||
|
||
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 | 14 | | -0.214349 |
|
||
| 5 3 | 1 1 | 8 | | 0.166718 |
|
||
| 7 1 | 1 1 | 1 | | -0.547844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | -0.170685 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.554493 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | -0.450861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.126727
|
||
|
||
Printed all double excitations greater than 0.154726
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.3514866833 9.5644391842
|
||
2 0.9087107168 24.7272764505
|
||
3 0.9682713066 26.3480025440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.875834827404262
|
||
@@ 7 2 -108.318610793911930
|
||
@@ 7 3 -108.259050204088254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2241 % / 0.9392 %
|
||
|
||
||T1||/||T2|| : 9.2175
|
||
|
||
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 | 4 | | 0.983590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029233 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053179 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031405 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198833
|
||
|
||
|
||
Printed all double excitations greater than 0.021571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2362 % / 1.7169 %
|
||
|
||
||T1||/||T2|| : 7.0852
|
||
|
||
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 | 8 | | 0.972060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.065955 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.028324 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.051635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198037
|
||
|
||
|
||
Printed all double excitations greater than 0.027951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.2808 %
|
||
|
||
Double Excitation Contribution (+/-): 11.1437 % / 62.5755 %
|
||
|
||
||T1||/||T2|| : 0.5971
|
||
|
||
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 | 14 | | 0.223119 |
|
||
| 5 3 | 1 1 | 8 | | 0.114957 |
|
||
| 7 1 | 1 1 | 1 | | -0.431548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.321784 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.455674 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.600223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.102530
|
||
|
||
|
||
Printed all double excitations greater than 0.171720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
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 0.4574477329 12.4477860153
|
||
2 0.4714124248 12.8277846134
|
||
3 1.1016170327 29.9765243287
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.769873777833368
|
||
@@ 8 2 -108.755909085882664
|
||
@@ 8 3 -108.125704478023906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0342 %
|
||
|
||
Double Excitation Contribution : 1.9658 %
|
||
|
||
||T1||/||T2|| : 7.0619
|
||
|
||
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 | 6 | | 0.693537 |
|
||
| 7 2 | 1 1 | 3 | | -0.693537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007188 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007188 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008691 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009912 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008691 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009912 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012540 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008553 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.016168 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014997 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.011238 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021216 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013622 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014846 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007191 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013062 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008308 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008308 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014846 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007191 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012540 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008553 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.011238 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021216 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.016168 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014997 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013622 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013062 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009704 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008576 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009704 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008576 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008668 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009506 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006208 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009995 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021598 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005898 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014506 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021598 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010643 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007120 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008275 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014506 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006171 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006291 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005772 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009093 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007901 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006383 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010464 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010464 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009093 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007901 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021483 |
|
||
| 2 1 5 3 | 2 2 1 1 | 15 7 | 266 | 0.005708 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021483 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006383 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010734 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008668 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009506 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006208 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009995 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005898 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014506 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014506 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021598 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021598 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010643 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007120 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008275 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006171 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006291 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005772 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009093 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007901 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006383 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007901 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010464 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010464 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009093 |
|
||
| 5 1 3 2 | 6 4 1 1 | 13 8 | 474 | -0.005708 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021483 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006383 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021483 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010734 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.012110 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.007933 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005877 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020175 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008553 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013622 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006557 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015824 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012011 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008177 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006472 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012540 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.005946 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.018061 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018391 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011843 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012540 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.012110 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008553 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013622 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011843 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.005946 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.018061 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.007933 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005877 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006557 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015824 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008177 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006472 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020175 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018391 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
Printed all double excitations greater than 0.005608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8432 %
|
||
|
||
Double Excitation Contribution : 3.1568 %
|
||
|
||
||T1||/||T2|| : 5.5387
|
||
|
||
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 | 6 | | 0.690520 |
|
||
| 7 2 | 1 1 | 3 | | 0.690520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.065181 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041050 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.065181 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196818
|
||
|
||
Printed all double excitations greater than 0.035535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0233 %
|
||
|
||
Double Excitation Contribution : 99.9767 %
|
||
|
||
||T1||/||T2|| : 0.0153
|
||
|
||
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 | 6 | | 0.008612 |
|
||
| 6 3 | 2 1 | 7 | | -0.006502 |
|
||
| 7 2 | 1 1 | 3 | | -0.008612 |
|
||
| 7 2 | 2 1 | 4 | | 0.006502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.683068 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.003052
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
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 0.4149034686 11.2900976946
|
||
2 0.4484248521 12.2022609399
|
||
3 0.9217880395 25.0831285041
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.812418042093469
|
||
@@ 8 2 -108.778896658608986
|
||
@@ 8 3 -108.305533471171060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0863 % / 0.4309 %
|
||
|
||
||T1||/||T2|| : 13.8682
|
||
|
||
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 | 6 | | 0.696426 |
|
||
| 7 2 | 1 1 | 3 | | 0.696430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003887 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003887 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004542 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005141 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004542 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005141 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003632 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005307 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006662 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008298 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008556 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003994 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003284 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007100 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004000 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004000 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003994 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003284 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003632 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006040 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008297 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003815 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008556 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005308 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006662 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003135 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007100 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005064 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004442 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005064 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004442 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004388 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004642 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003039 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005154 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011094 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003246 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.002878 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003614 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003181 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004578 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003482 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005512 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003509 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003611 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004154 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007247 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003917 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003029 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002992 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005614 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003382 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004134 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005218 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004458 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003563 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005426 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003977 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005815 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004004 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003171 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003271 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011863 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003619 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004442 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010446 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003022 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005068 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003740 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004388 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004642 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003039 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005154 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003246 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003181 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007247 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004578 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003482 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011094 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005512 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003509 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.002878 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003611 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004154 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003029 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003917 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003613 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002992 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005614 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004458 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003977 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003021 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003740 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005218 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003271 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011864 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003619 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004442 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003563 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005426 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003171 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005815 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010446 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003382 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004134 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004004 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005068 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.005729 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003656 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003180 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.009942 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004269 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003208 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004244 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006747 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003387 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003327 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005218 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008035 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006010 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004338 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003174 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004648 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006482 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005479 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006321 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006200 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005448 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004269 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004648 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006482 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.005729 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003208 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004244 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006747 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006040 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003814 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005448 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005478 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006320 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003656 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003180 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003387 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003327 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005218 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008035 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004338 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003174 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003135 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.009942 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006200 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.002877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1092 % / 0.7958 %
|
||
|
||
||T1||/||T2|| : 10.4643
|
||
|
||
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 | 6 | | 0.697067 |
|
||
| 7 2 | 1 1 | 3 | | -0.697067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033032 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.020819 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033032 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.020819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199093
|
||
|
||
|
||
Printed all double excitations greater than 0.019026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3807 % / 98.1010 %
|
||
|
||
||T1||/||T2|| : 0.1242
|
||
|
||
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 | 9 | | -0.076227 |
|
||
| 8 1 | 1 2 | 2 | | 0.096686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.687937 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.687937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.024644
|
||
|
||
|
||
Printed all double excitations greater than 0.198476
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2273215107113487
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2374568957695971
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2369492964415372
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2372512822179402
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2372637004988292
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2372650929170987
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2372664327979521
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2372668435895804
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2372669453361596
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2372669531070244
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.237266953107
|
||
Final 2-norm of the CC vector function: 1.59347456D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9340482108
|
||
|
||
Total RSTAR energy: -109.2273215107
|
||
|
||
Total CC3 energy: -109.2372669531
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
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= 0.957514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8238161968 22.4171790485
|
||
2 0.8348382142 22.7171034011
|
||
3 0.9485297113 25.8108064100
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.413450756344020
|
||
@@ 1 2 -108.402428738858106
|
||
@@ 1 3 -108.288737241762448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4017 %
|
||
|
||
Double Excitation Contribution : 97.5983 %
|
||
|
||
||T1||/||T2|| : 0.1569
|
||
|
||
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 | 7 | | 0.076865 |
|
||
| 5 5 | 1 1 | 15 | | -0.125714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.248904 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.248922 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.586330 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.586371 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.239280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.030995
|
||
|
||
Printed all double excitations greater than 0.197584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9439 %
|
||
|
||
Double Excitation Contribution : 97.0561 %
|
||
|
||
||T1||/||T2|| : 0.1742
|
||
|
||
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 | 11 | | -0.069228 |
|
||
| 3 3 | 1 1 | 13 | | -0.069228 |
|
||
| 5 5 | 1 1 | 15 | | 0.133543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.349845 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.349845 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.749134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9129
|
||
|
||
Printed all single excitations greater than 0.034316
|
||
|
||
Printed all double excitations greater than 0.197034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9884 %
|
||
|
||
Double Excitation Contribution : 13.0116 %
|
||
|
||
||T1||/||T2|| : 2.5856
|
||
|
||
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 | 6 | | 0.253204 |
|
||
| 2 2 | 1 1 | 11 | | -0.202969 |
|
||
| 3 3 | 1 1 | 13 | | -0.202975 |
|
||
| 5 5 | 1 1 | 15 | | 0.848042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.124115 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.124114 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.078307 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.091101 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.078340 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.091102 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.106430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.186535
|
||
|
||
Printed all double excitations greater than 0.072143
|
||
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= 0.948530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824069 22.424061
|
||
2 0.835031 22.722344
|
||
3 0.948559 25.811611
|
||
|
||
Converged root to diff. -0.000030 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.288707688536519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4122 %
|
||
|
||
Double Excitation Contribution : 97.5878 %
|
||
|
||
||T1||/||T2|| : 0.1572
|
||
|
||
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 | 7 | | 0.076969 |
|
||
| 5 5 | 1 1 | 15 | | -0.126063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.249128 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.249158 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.586190 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.586258 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.239231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.031063
|
||
|
||
Printed all double excitations greater than 0.197573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9520 %
|
||
|
||
Double Excitation Contribution : 97.0480 %
|
||
|
||
||T1||/||T2|| : 0.1744
|
||
|
||
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 | 11 | | -0.069298 |
|
||
| 3 3 | 1 1 | 13 | | -0.069298 |
|
||
| 5 5 | 1 1 | 15 | | 0.133746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.349884 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.349884 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.749146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9130
|
||
|
||
Printed all single excitations greater than 0.034362
|
||
|
||
Printed all double excitations greater than 0.197026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0143 %
|
||
|
||
Double Excitation Contribution : 12.9857 %
|
||
|
||
||T1||/||T2|| : 2.5886
|
||
|
||
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 | 6 | | 0.253304 |
|
||
| 2 2 | 1 1 | 11 | | -0.203025 |
|
||
| 3 3 | 1 1 | 13 | | -0.203029 |
|
||
| 5 5 | 1 1 | 15 | | 0.848135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.124007 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.124004 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.078309 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.091001 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.078428 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.091002 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.106365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.186563
|
||
|
||
Printed all double excitations greater than 0.072071
|
||
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= 0.835031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.827125 22.507206
|
||
2 0.837399 22.786786
|
||
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= 0.837399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.827068 22.505657
|
||
2 0.837355 22.785575
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.399912444891967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5622 %
|
||
|
||
Double Excitation Contribution : 97.4378 %
|
||
|
||
||T1||/||T2|| : 0.1622
|
||
|
||
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 | 7 | | 0.078412 |
|
||
| 5 5 | 1 1 | 15 | | -0.130810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.251842 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.251883 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.584736 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.584829 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.238117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.032014
|
||
|
||
Printed all double excitations greater than 0.197421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0529 %
|
||
|
||
Double Excitation Contribution : 96.9471 %
|
||
|
||
||T1||/||T2|| : 0.1775
|
||
|
||
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 | 11 | | -0.070259 |
|
||
| 3 3 | 1 1 | 13 | | -0.070260 |
|
||
| 5 5 | 1 1 | 15 | | 0.136150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.350401 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.350402 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.749195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9139
|
||
|
||
Printed all single excitations greater than 0.034945
|
||
|
||
Printed all double excitations greater than 0.196923
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.827329 22.512761
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.827323 22.512592
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.409944398253288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5674 %
|
||
|
||
Double Excitation Contribution : 97.4326 %
|
||
|
||
||T1||/||T2|| : 0.1623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.078464 |
|
||
| 5 5 | 1 1 | 15 | | -0.130951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.251984 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.252030 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.584629 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.584731 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.238146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.032046
|
||
|
||
Printed all double excitations greater than 0.197416
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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= 1.007977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8383972431 22.8139495014
|
||
2 0.8720999671 23.7310472731
|
||
3 0.9604167023 26.1342678889
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.398869710050448
|
||
@@ 1 2 -108.365166986051207
|
||
@@ 1 3 -108.276850250771957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0684 % / 99.2161 %
|
||
|
||
||T1||/||T2|| : 0.0849
|
||
|
||
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 | 11 | | -0.058239 |
|
||
| 3 3 | 1 1 | 13 | | 0.058234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.965216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.016917
|
||
|
||
|
||
Printed all double excitations greater than 0.199283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1586 % / 1.3876 %
|
||
|
||
||T1||/||T2|| : 7.9797
|
||
|
||
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 | 6 | | 0.419337 |
|
||
| 1 1 | 2 2 | 7 | | 0.338234 |
|
||
| 5 5 | 1 1 | 15 | | 0.815803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.040225 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.040225 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.045417 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.045416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8253 % / 1.2402 %
|
||
|
||
||T1||/||T2|| : 6.8858
|
||
|
||
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 | 6 | | 0.785073 |
|
||
| 1 1 | 2 2 | 7 | | -0.426967 |
|
||
| 2 2 | 1 1 | 11 | | -0.270383 |
|
||
| 3 3 | 1 1 | 13 | | -0.270379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.065010 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045733 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.197924
|
||
|
||
|
||
Printed all double excitations greater than 0.028744
|
||
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= 0.960417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.839437 22.842244
|
||
2 0.872156 23.732581
|
||
3 0.960444 26.135001
|
||
|
||
Converged root to diff. -0.000027 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.276823319047111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0683 % / 99.2087 %
|
||
|
||
||T1||/||T2|| : 0.0853
|
||
|
||
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 | 11 | | -0.058555 |
|
||
| 3 3 | 1 1 | 13 | | 0.058554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.965117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.017005
|
||
|
||
|
||
Printed all double excitations greater than 0.199276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1582 % / 1.3829 %
|
||
|
||
||T1||/||T2|| : 7.9930
|
||
|
||
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 | 6 | | 0.419252 |
|
||
| 1 1 | 2 2 | 7 | | 0.338177 |
|
||
| 5 5 | 1 1 | 15 | | 0.815912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.040116 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.040116 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.045305 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.045305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198453
|
||
|
||
|
||
Printed all double excitations greater than 0.024828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7988 % / 1.2389 %
|
||
|
||
||T1||/||T2|| : 6.9335
|
||
|
||
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 | 6 | | 0.785586 |
|
||
| 1 1 | 2 2 | 7 | | -0.427149 |
|
||
| 2 2 | 1 1 | 11 | | -0.269657 |
|
||
| 3 3 | 1 1 | 13 | | -0.269654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.063184 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045711 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197952
|
||
|
||
|
||
Printed all double excitations greater than 0.028550
|
||
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= 0.872156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.841293 22.892749
|
||
2 0.872261 23.735420
|
||
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= 0.872261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.841291 22.892691
|
||
2 0.872261 23.735420
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.365006288521556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0683 % / 99.1919 %
|
||
|
||
||T1||/||T2|| : 0.0863
|
||
|
||
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 | 11 | | -0.059267 |
|
||
| 3 3 | 1 1 | 13 | | 0.059267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.964927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.017203
|
||
|
||
|
||
Printed all double excitations greater than 0.199259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1577 % / 1.3726 %
|
||
|
||
||T1||/||T2|| : 8.0216
|
||
|
||
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 | 6 | | 0.419163 |
|
||
| 1 1 | 2 2 | 7 | | 0.338133 |
|
||
| 5 5 | 1 1 | 15 | | 0.816055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.039895 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.039895 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.045027 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.045027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198464
|
||
|
||
|
||
Printed all double excitations greater than 0.024741
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.841291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.841917 22.909737
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.841917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.841905 22.909395
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.395362137333152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0683 % / 99.1902 %
|
||
|
||
||T1||/||T2|| : 0.0864
|
||
|
||
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 | 11 | | -0.059336 |
|
||
| 3 3 | 1 1 | 13 | | 0.059336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.964887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.017222
|
||
|
||
|
||
Printed all double excitations greater than 0.199257
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 0.998442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5402266074 14.7003137752
|
||
2 0.8544852012 23.2517251120
|
||
3 0.9252537763 25.1774359991
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.697040345677820
|
||
@@ 2 2 -108.382781751892651
|
||
@@ 2 3 -108.312013176789591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5480 %
|
||
|
||
Double Excitation Contribution : 16.4520 %
|
||
|
||
||T1||/||T2|| : 2.2535
|
||
|
||
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 | 11 | | 0.905082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.289972 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.167011 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.129192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.182809
|
||
|
||
Printed all double excitations greater than 0.081122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9359 %
|
||
|
||
Double Excitation Contribution : 91.0641 %
|
||
|
||
||T1||/||T2|| : 0.3133
|
||
|
||
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 | 3 | | -0.116518 |
|
||
| 6 5 | 1 1 | 11 | | 0.270231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.569697 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.201459 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.693559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.059786
|
||
|
||
Printed all double excitations greater than 0.190855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2486 %
|
||
|
||
Double Excitation Contribution : 97.7514 %
|
||
|
||
||T1||/||T2|| : 0.1517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.042054 |
|
||
| 2 1 | 1 2 | 3 | | -0.122490 |
|
||
| 6 5 | 1 1 | 11 | | 0.069253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.434800 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211915 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.817566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.029991
|
||
|
||
Printed all double excitations greater than 0.197739
|
||
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= 0.925254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540404 14.705151
|
||
2 0.856734 23.312916
|
||
3 0.927332 25.233974
|
||
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= 0.927332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540400 14.705042
|
||
2 0.856677 23.311378
|
||
3 0.927274 25.232413
|
||
|
||
Converged root to diff. 0.000057 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.309992822526283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7098 %
|
||
|
||
Double Excitation Contribution : 16.2902 %
|
||
|
||
||T1||/||T2|| : 2.2669
|
||
|
||
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 | 11 | | 0.905979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.288323 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.165982 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.128372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.182986
|
||
|
||
Printed all double excitations greater than 0.080722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8923 %
|
||
|
||
Double Excitation Contribution : 91.1077 %
|
||
|
||
||T1||/||T2|| : 0.3124
|
||
|
||
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 | 3 | | -0.118543 |
|
||
| 6 5 | 1 1 | 11 | | 0.268520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.570890 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.200863 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.692701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.059640
|
||
|
||
Printed all double excitations greater than 0.190901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3574 %
|
||
|
||
Double Excitation Contribution : 97.6426 %
|
||
|
||
||T1||/||T2|| : 0.1554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.043068 |
|
||
| 2 1 | 1 2 | 3 | | -0.126498 |
|
||
| 6 5 | 1 1 | 11 | | 0.069187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.434330 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211390 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.817022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.030708
|
||
|
||
Printed all double excitations greater than 0.197629
|
||
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= 0.856677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540566 14.709562
|
||
2 0.858750 23.367779
|
||
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= 0.858750
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540563 14.709458
|
||
2 0.858696 23.366310
|
||
|
||
Converged root to diff. 0.000054 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.378570827906032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8544 %
|
||
|
||
Double Excitation Contribution : 16.1456 %
|
||
|
||
||T1||/||T2|| : 2.2790
|
||
|
||
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 | 11 | | 0.906781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.286842 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.165074 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.127603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.183144
|
||
|
||
Printed all double excitations greater than 0.080363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8539 %
|
||
|
||
Double Excitation Contribution : 91.1461 %
|
||
|
||
||T1||/||T2|| : 0.3117
|
||
|
||
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 | 3 | | -0.120358 |
|
||
| 6 5 | 1 1 | 11 | | 0.266962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.571833 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.200534 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.691962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.059511
|
||
|
||
Printed all double excitations greater than 0.190941
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541259 14.728403
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.541259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541258 14.728369
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.696009319341144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4189 %
|
||
|
||
Double Excitation Contribution : 15.5811 %
|
||
|
||
||T1||/||T2|| : 2.3277
|
||
|
||
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 | 11 | | 0.909902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.280955 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.161529 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.124579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.183760
|
||
|
||
Printed all double excitations greater than 0.078946
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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= 0.945948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4484941128 12.2041456196
|
||
2 0.7788387715 21.1932810488
|
||
3 0.8438242176 22.9616249904
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.788772840295735
|
||
@@ 2 2 -108.458428181612021
|
||
@@ 2 3 -108.393442735519685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2830 % / 1.9252 %
|
||
|
||
||T1||/||T2|| : 6.6548
|
||
|
||
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 | 11 | | 0.978042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045086 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040565 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.087870 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.044450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.197779
|
||
|
||
|
||
Printed all double excitations greater than 0.029720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6214 %
|
||
|
||
Double Excitation Contribution (+/-): 21.2396 % / 76.1390 %
|
||
|
||
||T1||/||T2|| : 0.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.034981 |
|
||
| 2 1 | 1 2 | 3 | | -0.138030 |
|
||
| 2 1 | 2 2 | 4 | | 0.040584 |
|
||
| 4 3 | 1 1 | 10 | | -0.034981 |
|
||
| 6 5 | 1 1 | 11 | | -0.049257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.576430 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.447493 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.603323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.032382
|
||
|
||
|
||
Printed all double excitations greater than 0.197361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7702 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6056 % / 60.6242 %
|
||
|
||
||T1||/||T2|| : 0.1979
|
||
|
||
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 | 11 | | 0.189270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.580225 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.546504 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.520222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.038834
|
||
|
||
|
||
Printed all double excitations greater than 0.196194
|
||
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= 0.843824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448579 12.206463
|
||
2 0.781750 21.272513
|
||
3 0.847278 23.055617
|
||
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= 0.847278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448583 12.206577
|
||
2 0.781658 21.269989
|
||
3 0.847166 23.052547
|
||
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= 0.847166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448583 12.206573
|
||
2 0.781661 21.270071
|
||
3 0.847169 23.052647
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.390097740177808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2807 % / 1.9048 %
|
||
|
||
||T1||/||T2|| : 6.6900
|
||
|
||
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 | 11 | | 0.978166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044826 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040315 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.087205 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.044081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.197802
|
||
|
||
|
||
Printed all double excitations greater than 0.029567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6953 %
|
||
|
||
Double Excitation Contribution (+/-): 20.9797 % / 76.3250 %
|
||
|
||
||T1||/||T2|| : 0.1664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.035108 |
|
||
| 2 1 | 1 2 | 3 | | -0.140473 |
|
||
| 2 1 | 2 2 | 4 | | 0.040656 |
|
||
| 4 3 | 1 1 | 10 | | -0.035108 |
|
||
| 6 5 | 1 1 | 11 | | -0.049423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.575931 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.444659 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.605605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.032835
|
||
|
||
|
||
Printed all double excitations greater than 0.197286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7038 %
|
||
|
||
Double Excitation Contribution (+/-): 35.7623 % / 60.5339 %
|
||
|
||
||T1||/||T2|| : 0.1961
|
||
|
||
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 | 11 | | 0.187461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.581357 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.548132 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.517407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.038491
|
||
|
||
|
||
Printed all double excitations greater than 0.196261
|
||
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= 0.781661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448629 12.207825
|
||
2 0.783427 21.318144
|
||
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= 0.783427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448632 12.207891
|
||
2 0.783382 21.316906
|
||
|
||
Converged root to diff. 0.000045 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.453885047756117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2795 % / 1.8932 %
|
||
|
||
||T1||/||T2|| : 6.7101
|
||
|
||
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 | 11 | | 0.978238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044695 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040194 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.086829 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.043858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.197815
|
||
|
||
|
||
Printed all double excitations greater than 0.029480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7399 %
|
||
|
||
Double Excitation Contribution (+/-): 20.8258 % / 76.4343 %
|
||
|
||
||T1||/||T2|| : 0.1678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.035182 |
|
||
| 2 1 | 1 2 | 3 | | -0.141959 |
|
||
| 2 1 | 2 2 | 4 | | 0.040702 |
|
||
| 4 3 | 1 1 | 10 | | -0.035182 |
|
||
| 6 5 | 1 1 | 11 | | -0.049468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.575805 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.442972 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.606850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.033105
|
||
|
||
|
||
Printed all double excitations greater than 0.197241
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448914 12.215571
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448914 12.215578
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.788352695434227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2732 % / 1.8400 %
|
||
|
||
||T1||/||T2|| : 6.8061
|
||
|
||
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 | 11 | | 0.978566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.043984 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.039503 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.085065 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.042876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197876
|
||
|
||
|
||
Printed all double excitations greater than 0.029073
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 0.998442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5402266074 14.7003137752
|
||
2 0.8544852012 23.2517251120
|
||
3 0.9252537763 25.1774359991
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.697040345677806
|
||
@@ 3 2 -108.382781751892651
|
||
@@ 3 3 -108.312013176789591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5480 %
|
||
|
||
Double Excitation Contribution : 16.4520 %
|
||
|
||
||T1||/||T2|| : 2.2535
|
||
|
||
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 | 11 | | 0.905082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.167011 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.289972 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.129192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.182809
|
||
|
||
Printed all double excitations greater than 0.081122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9359 %
|
||
|
||
Double Excitation Contribution : 91.0641 %
|
||
|
||
||T1||/||T2|| : 0.3133
|
||
|
||
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 | 3 | | -0.116518 |
|
||
| 7 5 | 1 1 | 11 | | 0.270231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.569697 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.693559 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.201459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.059786
|
||
|
||
Printed all double excitations greater than 0.190855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2486 %
|
||
|
||
Double Excitation Contribution : 97.7514 %
|
||
|
||
||T1||/||T2|| : 0.1517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.042054 |
|
||
| 3 1 | 1 2 | 3 | | -0.122490 |
|
||
| 7 5 | 1 1 | 11 | | 0.069253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211915 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.434800 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.817566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.029991
|
||
|
||
Printed all double excitations greater than 0.197739
|
||
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= 0.925254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540404 14.705151
|
||
2 0.856734 23.312916
|
||
3 0.927332 25.233974
|
||
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= 0.927332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540400 14.705042
|
||
2 0.856677 23.311378
|
||
3 0.927274 25.232413
|
||
|
||
Converged root to diff. 0.000057 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.309992822526297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7098 %
|
||
|
||
Double Excitation Contribution : 16.2902 %
|
||
|
||
||T1||/||T2|| : 2.2669
|
||
|
||
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 | 11 | | 0.905979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.165982 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.288323 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.128372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.182986
|
||
|
||
Printed all double excitations greater than 0.080722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8923 %
|
||
|
||
Double Excitation Contribution : 91.1077 %
|
||
|
||
||T1||/||T2|| : 0.3124
|
||
|
||
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 | 3 | | -0.118543 |
|
||
| 7 5 | 1 1 | 11 | | 0.268520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.570890 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.692701 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.200863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.059640
|
||
|
||
Printed all double excitations greater than 0.190901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3574 %
|
||
|
||
Double Excitation Contribution : 97.6426 %
|
||
|
||
||T1||/||T2|| : 0.1554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.043068 |
|
||
| 3 1 | 1 2 | 3 | | -0.126498 |
|
||
| 7 5 | 1 1 | 11 | | 0.069187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211390 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.434330 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.817022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.030708
|
||
|
||
Printed all double excitations greater than 0.197629
|
||
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= 0.856677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540566 14.709562
|
||
2 0.858750 23.367779
|
||
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= 0.858750
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540563 14.709458
|
||
2 0.858696 23.366310
|
||
|
||
Converged root to diff. 0.000054 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.378570827906032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8544 %
|
||
|
||
Double Excitation Contribution : 16.1456 %
|
||
|
||
||T1||/||T2|| : 2.2790
|
||
|
||
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 | 11 | | 0.906781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.165074 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.286842 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.127603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.183144
|
||
|
||
Printed all double excitations greater than 0.080363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8539 %
|
||
|
||
Double Excitation Contribution : 91.1461 %
|
||
|
||
||T1||/||T2|| : 0.3117
|
||
|
||
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 | 3 | | -0.120358 |
|
||
| 7 5 | 1 1 | 11 | | 0.266962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.571833 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.691962 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.200534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.059511
|
||
|
||
Printed all double excitations greater than 0.190941
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541259 14.728403
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.541259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541258 14.728369
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.696009319341144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4189 %
|
||
|
||
Double Excitation Contribution : 15.5811 %
|
||
|
||
||T1||/||T2|| : 2.3277
|
||
|
||
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 | 11 | | 0.909902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.161529 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.280955 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.124579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.183760
|
||
|
||
Printed all double excitations greater than 0.078946
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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= 0.945948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4484941128 12.2041456196
|
||
2 0.7788387715 21.1932810488
|
||
3 0.8438242176 22.9616249904
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.788772840295735
|
||
@@ 3 2 -108.458428181612007
|
||
@@ 3 3 -108.393442735519685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2830 % / 1.9252 %
|
||
|
||
||T1||/||T2|| : 6.6548
|
||
|
||
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 | 11 | | 0.978042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.087870 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.045086 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040565 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.044450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.197779
|
||
|
||
|
||
Printed all double excitations greater than 0.029720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6214 %
|
||
|
||
Double Excitation Contribution (+/-): 21.2396 % / 76.1390 %
|
||
|
||
||T1||/||T2|| : 0.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.034981 |
|
||
| 3 1 | 1 2 | 3 | | -0.138030 |
|
||
| 3 1 | 2 2 | 4 | | 0.040584 |
|
||
| 4 2 | 1 1 | 5 | | -0.034981 |
|
||
| 7 5 | 1 1 | 11 | | -0.049257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.576430 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.447493 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.603323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.032382
|
||
|
||
|
||
Printed all double excitations greater than 0.197361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7702 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6056 % / 60.6242 %
|
||
|
||
||T1||/||T2|| : 0.1979
|
||
|
||
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 | 11 | | 0.189270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.546504 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.580225 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.520222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.038834
|
||
|
||
|
||
Printed all double excitations greater than 0.196194
|
||
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= 0.843824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448579 12.206463
|
||
2 0.781750 21.272513
|
||
3 0.847278 23.055617
|
||
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= 0.847278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448583 12.206577
|
||
2 0.781658 21.269989
|
||
3 0.847166 23.052547
|
||
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= 0.847166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448583 12.206573
|
||
2 0.781661 21.270071
|
||
3 0.847169 23.052647
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.390097740177808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2807 % / 1.9048 %
|
||
|
||
||T1||/||T2|| : 6.6900
|
||
|
||
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 | 11 | | 0.978166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.087205 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.044826 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040315 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.044081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.197802
|
||
|
||
|
||
Printed all double excitations greater than 0.029567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6953 %
|
||
|
||
Double Excitation Contribution (+/-): 20.9797 % / 76.3250 %
|
||
|
||
||T1||/||T2|| : 0.1664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.035108 |
|
||
| 3 1 | 1 2 | 3 | | -0.140473 |
|
||
| 3 1 | 2 2 | 4 | | 0.040656 |
|
||
| 4 2 | 1 1 | 5 | | -0.035108 |
|
||
| 7 5 | 1 1 | 11 | | -0.049423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.575931 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.444659 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.605605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.032835
|
||
|
||
|
||
Printed all double excitations greater than 0.197286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7038 %
|
||
|
||
Double Excitation Contribution (+/-): 35.7623 % / 60.5339 %
|
||
|
||
||T1||/||T2|| : 0.1961
|
||
|
||
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 | 11 | | 0.187461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.548132 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.581357 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.517407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.038491
|
||
|
||
|
||
Printed all double excitations greater than 0.196261
|
||
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= 0.781661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448629 12.207825
|
||
2 0.783427 21.318144
|
||
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= 0.783427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448632 12.207891
|
||
2 0.783382 21.316906
|
||
|
||
Converged root to diff. 0.000045 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.453885047756117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2795 % / 1.8932 %
|
||
|
||
||T1||/||T2|| : 6.7101
|
||
|
||
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 | 11 | | 0.978238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.086829 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.044695 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040194 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.043858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.197815
|
||
|
||
|
||
Printed all double excitations greater than 0.029480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7399 %
|
||
|
||
Double Excitation Contribution (+/-): 20.8258 % / 76.4343 %
|
||
|
||
||T1||/||T2|| : 0.1678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.035182 |
|
||
| 3 1 | 1 2 | 3 | | -0.141959 |
|
||
| 3 1 | 2 2 | 4 | | 0.040702 |
|
||
| 4 2 | 1 1 | 5 | | -0.035182 |
|
||
| 7 5 | 1 1 | 11 | | -0.049468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.575805 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.442972 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.606850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.033105
|
||
|
||
|
||
Printed all double excitations greater than 0.197241
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448914 12.215571
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448914 12.215578
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.788352695434227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2732 % / 1.8400 %
|
||
|
||
||T1||/||T2|| : 6.8061
|
||
|
||
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 | 11 | | 0.978566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.085065 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.043984 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.039503 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.042876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197876
|
||
|
||
|
||
Printed all double excitations greater than 0.029073
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.048571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7935492340 21.5935730970
|
||
2 0.9797179370 26.6594812002
|
||
3 0.9894712375 26.9248820084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.443717719064779
|
||
@@ 4 2 -108.257549016138555
|
||
@@ 4 3 -108.247795715603374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2368 %
|
||
|
||
Double Excitation Contribution : 99.7632 %
|
||
|
||
||T1||/||T2|| : 0.0487
|
||
|
||
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 | 2 | | -0.043315 |
|
||
| 8 5 | 1 1 | 7 | | 0.021548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.393932 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.895739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.009732
|
||
|
||
Printed all double excitations greater than 0.199763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7063 %
|
||
|
||
Double Excitation Contribution : 98.2937 %
|
||
|
||
||T1||/||T2|| : 0.1318
|
||
|
||
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 | 5 | | 0.089863 |
|
||
| 3 2 | 1 1 | 3 | | 0.089863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.306385 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.598288 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.238093 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.238093 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.598288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.026125
|
||
|
||
Printed all double excitations greater than 0.198286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5820 %
|
||
|
||
Double Excitation Contribution : 81.4180 %
|
||
|
||
||T1||/||T2|| : 0.4777
|
||
|
||
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 | 5 | | 0.300971 |
|
||
| 3 2 | 1 1 | 3 | | 0.300971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.595001 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.595001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
Printed all single excitations greater than 0.086214
|
||
|
||
Printed all double excitations greater than 0.180464
|
||
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= 0.989471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795401 21.643969
|
||
2 0.981634 26.711607
|
||
3 0.990437 26.951173
|
||
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= 0.990437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795372 21.643166
|
||
2 0.981603 26.710785
|
||
3 0.990422 26.950756
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.246844859216338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2384 %
|
||
|
||
Double Excitation Contribution : 99.7616 %
|
||
|
||
||T1||/||T2|| : 0.0489
|
||
|
||
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 | 2 | | -0.043419 |
|
||
| 8 5 | 1 1 | 7 | | 0.021703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.396146 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.894776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.009766
|
||
|
||
Printed all double excitations greater than 0.199761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9567 %
|
||
|
||
Double Excitation Contribution : 98.0433 %
|
||
|
||
||T1||/||T2|| : 0.1413
|
||
|
||
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 | 5 | | 0.096474 |
|
||
| 3 2 | 1 1 | 3 | | 0.096474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.301790 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.600988 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.230962 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.230962 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.600988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.027977
|
||
|
||
Printed all double excitations greater than 0.198034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8725 %
|
||
|
||
Double Excitation Contribution : 81.1275 %
|
||
|
||
||T1||/||T2|| : 0.4823
|
||
|
||
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 | 5 | | 0.303425 |
|
||
| 3 2 | 1 1 | 3 | | 0.303425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.596461 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.596461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.086885
|
||
|
||
Printed all double excitations greater than 0.180142
|
||
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= 0.981603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795642 21.650510
|
||
2 0.981882 26.718373
|
||
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= 0.981882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795633 21.650279
|
||
2 0.981873 26.718136
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.255393483780793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2387 %
|
||
|
||
Double Excitation Contribution : 99.7613 %
|
||
|
||
||T1||/||T2|| : 0.0489
|
||
|
||
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 | 2 | | -0.043435 |
|
||
| 8 5 | 1 1 | 7 | | 0.021725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.396425 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.894655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.009771
|
||
|
||
Printed all double excitations greater than 0.199761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9672 %
|
||
|
||
Double Excitation Contribution : 98.0328 %
|
||
|
||
||T1||/||T2|| : 0.1417
|
||
|
||
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 | 5 | | 0.096744 |
|
||
| 3 2 | 1 1 | 3 | | 0.096744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.301038 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.601128 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.230940 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.230940 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.601128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.028051
|
||
|
||
Printed all double excitations greater than 0.198023
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.795633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.800934 21.794535
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.800934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.800793 21.790691
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.800793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.800797 21.790794
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.436469980419432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2433 %
|
||
|
||
Double Excitation Contribution : 99.7567 %
|
||
|
||
||T1||/||T2|| : 0.0494
|
||
|
||
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 | 2 | | -0.043736 |
|
||
| 8 5 | 1 1 | 7 | | 0.022142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.402309 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.892055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.009865
|
||
|
||
Printed all double excitations greater than 0.199757
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
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= 0.967562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7635660214 20.7776883776
|
||
2 0.8392830244 22.8380528366
|
||
3 0.8904799261 24.2311914015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.473700931722377
|
||
@@ 4 2 -108.397983928751373
|
||
@@ 4 3 -108.346787026963796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5675 % / 99.4304 %
|
||
|
||
||T1||/||T2|| : 0.0046
|
||
|
||
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 | 5 | | 0.003030 |
|
||
| 2 3 | 2 1 | 6 | | 0.001121 |
|
||
| 3 2 | 1 1 | 3 | | -0.003030 |
|
||
| 3 2 | 2 1 | 4 | | -0.001121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.388933 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.893200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.000914
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0684 % / 99.2090 %
|
||
|
||
||T1||/||T2|| : 0.0853
|
||
|
||
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 | 5 | | -0.058538 |
|
||
| 3 2 | 1 1 | 3 | | -0.058538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.462954 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.502176 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.502176 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.462954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.017001
|
||
|
||
|
||
Printed all double excitations greater than 0.199276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2482 % / 97.5633 %
|
||
|
||
||T1||/||T2|| : 0.1496
|
||
|
||
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 | 5 | | 0.101668 |
|
||
| 3 2 | 1 1 | 3 | | -0.101668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.448214 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.492562 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492562 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.448214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.029587
|
||
|
||
|
||
Printed all double excitations greater than 0.197799
|
||
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= 0.890480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765929 20.841988
|
||
2 0.840915 22.882462
|
||
3 0.892500 24.286148
|
||
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= 0.892500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765869 20.840348
|
||
2 0.840873 22.881330
|
||
3 0.892449 24.284784
|
||
|
||
Converged root to diff. 0.000050 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.344817520549242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5692 % / 99.4289 %
|
||
|
||
||T1||/||T2|| : 0.0044
|
||
|
||
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 | 5 | | 0.002887 |
|
||
| 2 3 | 2 1 | 6 | | 0.001132 |
|
||
| 3 2 | 1 1 | 3 | | -0.002887 |
|
||
| 3 2 | 2 1 | 4 | | -0.001132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.391577 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.892139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.000877
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0683 % / 99.1962 %
|
||
|
||
||T1||/||T2|| : 0.0861
|
||
|
||
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 | 5 | | -0.059085 |
|
||
| 3 2 | 1 1 | 3 | | -0.059085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.462902 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.502065 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.502065 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.462902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.017152
|
||
|
||
|
||
Printed all double excitations greater than 0.199263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2663 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2455 % / 97.4882 %
|
||
|
||
||T1||/||T2|| : 0.1523
|
||
|
||
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 | 5 | | 0.103508 |
|
||
| 3 2 | 1 1 | 3 | | -0.103508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.447436 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.493699 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493699 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.447436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.030109
|
||
|
||
|
||
Printed all double excitations greater than 0.197721
|
||
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= 0.840873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767381 20.881490
|
||
2 0.841928 22.910032
|
||
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= 0.841928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767350 20.880662
|
||
2 0.841907 22.909457
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.395359869943164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5699 % / 99.4282 %
|
||
|
||
||T1||/||T2|| : 0.0043
|
||
|
||
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 | 5 | | 0.002802 |
|
||
| 2 3 | 2 1 | 6 | | 0.001140 |
|
||
| 3 2 | 1 1 | 3 | | -0.002802 |
|
||
| 3 2 | 2 1 | 4 | | -0.001140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.393181 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.891493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.000856
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0683 % / 99.1865 %
|
||
|
||
||T1||/||T2|| : 0.0866
|
||
|
||
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 | 5 | | -0.059490 |
|
||
| 3 2 | 1 1 | 3 | | -0.059490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.462855 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.502006 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.502006 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.462855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.017265
|
||
|
||
|
||
Printed all double excitations greater than 0.199253
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.767350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.769441 20.937552
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.769441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.769384 20.935993
|
||
|
||
Converged root to diff. 0.000057 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.467883341700940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5712 % / 99.4271 %
|
||
|
||
||T1||/||T2|| : 0.0041
|
||
|
||
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 | 5 | | 0.002680 |
|
||
| 2 3 | 2 1 | 6 | | 0.001149 |
|
||
| 3 2 | 1 1 | 3 | | -0.002680 |
|
||
| 3 2 | 2 1 | 4 | | -0.001149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.395359 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.890605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.000825
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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= 0.847499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4647571867 12.6466863703
|
||
2 0.6685134709 18.1911769065
|
||
3 0.8450360834 22.9946015374
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.772509766456267
|
||
@@ 5 2 -108.568753482194694
|
||
@@ 5 3 -108.392230869679040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4071 %
|
||
|
||
Double Excitation Contribution : 3.5929 %
|
||
|
||
||T1||/||T2|| : 5.1801
|
||
|
||
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 | 13 | | 0.689326 |
|
||
| 7 3 | 1 1 | 16 | | -0.689326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077912 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.044031 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.077912 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.044031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196374
|
||
|
||
Printed all double excitations greater than 0.037910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5674 %
|
||
|
||
Double Excitation Contribution : 3.4326 %
|
||
|
||
||T1||/||T2|| : 5.3040
|
||
|
||
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 | 13 | | 0.674170 |
|
||
| 7 3 | 1 1 | 16 | | 0.674170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.069045 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047289 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.069045 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.047289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.196537
|
||
|
||
Printed all double excitations greater than 0.037054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7169 %
|
||
|
||
Double Excitation Contribution : 7.2831 %
|
||
|
||
||T1||/||T2|| : 3.5680
|
||
|
||
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 | 7 | | 0.955530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.080571 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.101386 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.101386 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.060159 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.056269 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.060159 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.056269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.192579
|
||
|
||
Printed all double excitations greater than 0.053975
|
||
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= 0.845036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464769 12.646995
|
||
2 0.668538 18.191855
|
||
3 0.845040 22.994695
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.392227443544087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4071 %
|
||
|
||
Double Excitation Contribution : 3.5929 %
|
||
|
||
||T1||/||T2|| : 5.1801
|
||
|
||
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 | 13 | | 0.689326 |
|
||
| 7 3 | 1 1 | 16 | | -0.689326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077912 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.044031 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.077912 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.044031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196374
|
||
|
||
Printed all double excitations greater than 0.037910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5674 %
|
||
|
||
Double Excitation Contribution : 3.4326 %
|
||
|
||
||T1||/||T2|| : 5.3040
|
||
|
||
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 | 13 | | 0.674170 |
|
||
| 7 3 | 1 1 | 16 | | 0.674170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.069046 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047290 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.069046 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.047290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.196537
|
||
|
||
Printed all double excitations greater than 0.037054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7181 %
|
||
|
||
Double Excitation Contribution : 7.2819 %
|
||
|
||
||T1||/||T2|| : 3.5683
|
||
|
||
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 | 7 | | 0.955536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.080560 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.101377 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.101377 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.060152 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.056268 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.060152 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.056268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.192580
|
||
|
||
Printed all double excitations greater than 0.053970
|
||
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= 0.668538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465552 12.668305
|
||
2 0.670261 18.238736
|
||
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= 0.670261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465545 12.668116
|
||
2 0.670246 18.238331
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.567020596459912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4424 %
|
||
|
||
Double Excitation Contribution : 3.5576 %
|
||
|
||
||T1||/||T2|| : 5.2066
|
||
|
||
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 | 13 | | 0.689434 |
|
||
| 7 3 | 1 1 | 16 | | -0.689434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076914 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043869 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.076914 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.043869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196410
|
||
|
||
Printed all double excitations greater than 0.037723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5949 %
|
||
|
||
Double Excitation Contribution : 3.4051 %
|
||
|
||
||T1||/||T2|| : 5.3262
|
||
|
||
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 | 13 | | 0.674090 |
|
||
| 7 3 | 1 1 | 16 | | 0.674090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.068175 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047174 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.068175 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.047174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.196565
|
||
|
||
Printed all double excitations greater than 0.036906
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466332 12.689531
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466329 12.689457
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.770937983580069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4764 %
|
||
|
||
Double Excitation Contribution : 3.5236 %
|
||
|
||
||T1||/||T2|| : 5.2326
|
||
|
||
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 | 13 | | 0.689538 |
|
||
| 7 3 | 1 1 | 16 | | -0.689538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.075954 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043712 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.075954 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.043712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196445
|
||
|
||
Printed all double excitations greater than 0.037543
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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= 0.794926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3649024998 9.9295021220
|
||
2 0.4119476235 11.2096650575
|
||
3 0.7894795258 21.4828307019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.872364453280611
|
||
@@ 5 2 -108.825319329605819
|
||
@@ 5 3 -108.447787427327327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1289 % / 0.3897 %
|
||
|
||
||T1||/||T2|| : 13.8500
|
||
|
||
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 | 13 | | 0.694159 |
|
||
| 7 3 | 1 1 | 16 | | 0.694159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003655 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003655 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004635 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005080 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004635 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005080 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004122 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002885 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003509 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003297 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003598 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005521 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008281 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003189 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005829 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011243 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008959 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002939 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006560 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004042 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003175 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004122 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003509 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003189 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005829 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008959 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009985 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002885 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011243 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003297 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003598 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005521 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008281 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010729 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003544 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002939 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004505 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005152 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004505 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006560 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004042 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003175 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005152 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004380 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004663 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003253 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005248 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003430 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007480 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003164 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007480 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011175 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003476 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011175 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006055 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003537 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003353 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004066 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003123 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004285 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003589 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003026 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005691 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002914 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003154 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004280 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005602 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005960 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010884 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003475 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003375 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012279 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003668 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004604 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010884 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003154 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008013 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005229 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004380 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004663 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003253 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005248 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011175 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003430 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003589 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007480 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003164 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011175 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003476 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006055 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003537 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003353 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004066 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007480 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004285 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003123 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003026 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005691 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010884 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003154 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003375 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012279 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003668 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004604 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004280 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005602 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003475 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005960 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010884 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002914 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003154 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008013 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005229 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003509 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003509 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003544 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009985 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.002881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0932 % / 0.4512 %
|
||
|
||
||T1||/||T2|| : 13.5172
|
||
|
||
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 | 13 | | -0.696751 |
|
||
| 7 3 | 1 1 | 16 | | 0.696751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003809 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003809 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004478 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005094 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004478 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005094 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004449 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012970 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004158 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003162 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003051 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003713 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003470 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003393 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005328 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008184 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003314 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006605 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011073 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.013858 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004386 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006150 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004320 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003226 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004449 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003713 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003314 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.006605 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007147 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004227 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012970 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011073 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003086 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.004158 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003162 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003051 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003470 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003393 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005328 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008184 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003250 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.013858 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004386 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003086 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004335 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004955 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004335 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006150 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004320 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003226 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004955 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004491 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004739 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003293 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005197 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003423 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007377 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003172 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011381 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003525 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004723 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005783 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003704 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003658 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004153 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003108 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004178 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.003747 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002987 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005548 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003002 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004515 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003778 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005849 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004012 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006104 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003764 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010672 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005294 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003180 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003851 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.012812 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003712 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004672 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003320 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004122 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005147 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004491 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004739 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003293 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005197 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004723 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003423 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003747 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007377 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003172 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011381 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003525 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005783 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003704 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003658 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004153 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004178 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003108 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002987 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005294 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005548 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004515 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004012 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010672 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003320 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004122 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003851 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012812 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003712 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004672 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003778 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005849 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003180 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006104 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003002 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003764 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005147 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004728 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006701 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003216 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004412 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004068 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004063 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006943 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003565 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004728 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006701 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003216 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004412 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007147 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004068 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004227 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004063 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006943 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003250 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.002951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3157 % / 3.5324 %
|
||
|
||
||T1||/||T2|| : 4.9987
|
||
|
||
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 | 7 | | 0.952882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046551 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046551 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.101700 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.101700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.196114
|
||
|
||
|
||
Printed all double excitations greater than 0.039233
|
||
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= 0.789480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364911 9.929736
|
||
2 0.411962 11.210046
|
||
3 0.789474 21.482683
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.447792846740171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1289 % / 0.3897 %
|
||
|
||
||T1||/||T2|| : 13.8501
|
||
|
||
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 | 13 | | 0.694158 |
|
||
| 7 3 | 1 1 | 16 | | 0.694158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003655 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003655 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004635 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005080 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004635 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005080 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004122 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002885 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003509 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003297 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003598 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005521 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008281 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003189 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005829 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011243 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008959 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002939 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006560 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004042 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003175 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004122 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003509 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003189 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005829 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008959 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009985 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002885 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011243 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003297 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003598 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005521 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008281 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010729 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003544 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002939 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004505 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005152 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004505 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006560 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004042 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003175 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005152 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004380 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004663 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003253 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005248 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003430 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007480 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003164 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007480 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011175 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003476 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011175 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006055 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003537 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003353 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004066 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003123 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004285 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003588 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003026 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005691 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002914 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003154 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004280 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005602 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005960 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010884 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003476 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003375 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012279 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003668 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004604 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010884 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003154 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008013 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005229 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004380 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004663 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003253 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005248 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011175 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003430 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003588 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007480 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003164 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011175 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003476 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006055 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003537 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003353 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004066 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007480 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004285 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003123 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003026 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005691 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010884 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003154 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003375 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012279 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003668 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004604 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004280 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005602 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003476 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005960 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010884 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002914 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003154 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008013 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005229 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003509 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003509 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003544 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009985 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.002881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0932 % / 0.4512 %
|
||
|
||
||T1||/||T2|| : 13.5172
|
||
|
||
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 | 13 | | -0.696751 |
|
||
| 7 3 | 1 1 | 16 | | 0.696751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003809 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003809 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004478 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005094 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004478 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005094 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004449 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012970 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004158 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003162 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003051 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003713 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003470 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003393 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005328 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008184 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003314 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006605 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011073 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.013858 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004386 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006150 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004320 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003226 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004449 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003713 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003314 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.006605 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007147 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004227 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012970 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011073 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003086 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.004158 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003162 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003051 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003470 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003393 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005328 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008184 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003250 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.013858 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004386 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003086 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004335 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004955 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004335 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006150 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004320 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003226 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004955 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004491 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004739 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003293 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005197 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003423 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007377 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003172 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011381 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003525 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004723 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005783 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003704 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003658 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004153 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003108 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004178 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.003747 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002987 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005548 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003002 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004515 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003778 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005849 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004012 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006104 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003764 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010672 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005294 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003180 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003851 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.012812 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003712 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004672 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003320 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004122 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005147 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004491 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004739 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003293 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005197 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004723 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003423 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003747 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007377 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003172 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011381 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003525 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005783 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003704 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003658 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004153 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004178 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003108 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002987 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005294 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005548 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004515 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004012 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010672 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003320 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004122 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003851 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012812 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003712 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004672 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003778 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005849 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003180 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006104 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003002 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003764 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005147 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004728 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006701 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003216 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004412 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004068 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004063 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006943 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003565 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004728 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006701 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003216 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004412 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007147 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004068 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004227 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004063 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006943 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003250 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.002951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3157 % / 3.5324 %
|
||
|
||
||T1||/||T2|| : 4.9987
|
||
|
||
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 | 7 | | 0.952882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046551 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046551 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.101700 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.101700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.196114
|
||
|
||
|
||
Printed all double excitations greater than 0.039233
|
||
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= 0.411962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365540 9.946848
|
||
2 0.412905 11.235711
|
||
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= 0.412905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365539 9.946816
|
||
2 0.412903 11.235660
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.824364028206432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1283 % / 0.3871 %
|
||
|
||
||T1||/||T2|| : 13.8930
|
||
|
||
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 | 13 | | 0.694112 |
|
||
| 7 3 | 1 1 | 16 | | 0.694112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003659 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003659 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004636 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005080 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004636 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005080 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004102 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003501 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003283 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003584 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005503 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008257 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003127 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005754 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011156 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008870 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002948 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006542 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004038 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003169 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004102 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003501 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003127 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005754 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008870 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010004 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011156 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003283 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003584 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005503 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008257 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010673 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003531 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002948 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004516 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005160 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004516 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006542 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004038 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003169 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005160 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004375 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004656 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003225 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005244 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003412 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007466 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003164 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007466 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011153 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003472 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011153 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006010 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003517 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003348 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004064 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003117 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004258 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003582 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003025 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005696 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002913 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003155 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004234 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005560 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005934 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010868 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003472 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003307 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012177 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003653 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004581 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010868 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003155 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008005 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005227 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004375 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004656 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003225 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005244 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011153 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003412 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003582 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007466 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003164 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011153 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003472 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006010 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003517 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003348 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004064 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007466 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004258 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003117 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003025 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005696 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010868 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003155 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003307 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012177 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003653 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004581 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004234 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005560 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003472 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005934 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010868 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002913 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003155 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008005 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005227 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003501 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003501 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003531 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010004 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.002872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0924 % / 0.4491 %
|
||
|
||
||T1||/||T2|| : 13.5523
|
||
|
||
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 | 13 | | -0.696725 |
|
||
| 7 3 | 1 1 | 16 | | 0.696725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003814 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003814 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004481 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005097 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004481 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005097 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004436 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013029 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004124 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003148 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003030 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003706 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003457 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003379 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005313 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008163 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003246 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006535 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010984 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.013812 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004380 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006129 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004318 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003221 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004436 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003706 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003246 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.006535 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007055 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004193 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013029 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010984 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003090 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.004124 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003148 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003030 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003457 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003379 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005313 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008163 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003236 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.013812 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004380 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003090 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004344 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004962 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004344 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006129 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004318 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003221 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004962 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004487 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004733 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003267 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005195 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003406 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007362 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003173 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011358 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003523 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004713 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005748 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003687 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003654 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004153 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003102 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004159 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.003742 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002987 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005553 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003001 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004513 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003736 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005810 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004010 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006081 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003760 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010650 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005287 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003177 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003783 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.012718 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003702 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004652 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003324 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004120 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005143 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004487 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004733 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003267 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005195 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004713 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003406 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003742 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007362 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003173 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011358 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003523 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005748 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003687 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003654 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004153 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004159 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003102 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002987 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005287 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005553 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004513 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004010 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010650 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003324 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004120 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003783 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012718 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003702 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004652 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003736 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005810 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003177 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006081 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003001 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003760 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005143 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004723 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006687 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003215 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004399 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004046 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004057 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006929 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003551 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004723 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006687 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003215 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004399 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007055 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004046 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004193 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004057 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006929 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003236 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002944
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.365539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365611 9.948780
|
||
|
||
Converged root to diff. -0.000072 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.871655998627460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1282 % / 0.3868 %
|
||
|
||
||T1||/||T2|| : 13.8978
|
||
|
||
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 | 13 | | 0.694110 |
|
||
| 7 3 | 1 1 | 16 | | 0.694110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003657 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003657 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004634 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005078 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004634 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005078 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004097 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003499 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003280 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003584 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005502 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008252 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003125 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005748 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011151 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008866 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002949 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006541 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004038 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003168 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004097 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003499 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003125 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005748 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008866 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010003 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011151 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003280 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003584 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005502 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008252 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010667 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003529 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002949 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004516 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005159 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004516 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006541 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004038 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003168 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005159 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004372 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004655 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003223 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005243 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003410 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007465 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003164 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007465 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011151 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003472 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011151 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006007 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003516 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003346 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004064 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003116 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004255 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003580 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003025 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005696 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002913 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003154 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004231 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005559 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005933 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010866 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003468 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003305 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012169 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003652 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004579 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010866 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003154 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008001 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005227 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004372 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004655 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003223 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005243 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011151 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003410 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003580 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007465 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003164 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011151 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003472 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006007 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003516 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003346 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004064 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007465 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004255 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003116 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003025 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005696 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010866 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003154 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003305 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012169 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003652 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004579 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004231 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005559 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003468 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005933 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010866 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002913 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003154 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008001 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005227 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003499 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003499 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003529 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010003 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.002871
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.016276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4056267882 11.0376663803
|
||
2 0.9218436744 25.0846424063
|
||
3 0.9533492738 25.9419533761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.831640164879232
|
||
@@ 6 2 -108.315423278681905
|
||
@@ 6 3 -108.283917679290767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0304 %
|
||
|
||
Double Excitation Contribution : 6.9696 %
|
||
|
||
||T1||/||T2|| : 3.6535
|
||
|
||
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 | 4 | | 0.955546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054604 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.170232 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108576 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192905
|
||
|
||
Printed all double excitations greater than 0.052800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.8472 %
|
||
|
||
Double Excitation Contribution : 17.1528 %
|
||
|
||
||T1||/||T2|| : 2.1977
|
||
|
||
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 | 7 | | 0.880773 |
|
||
| 6 1 | 1 1 | 1 | | 0.197761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.287007 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.102986 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.150395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.182041
|
||
|
||
Printed all double excitations greater than 0.082832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.7486 %
|
||
|
||
Double Excitation Contribution : 66.2514 %
|
||
|
||
||T1||/||T2|| : 0.7137
|
||
|
||
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 | 14 | | -0.124968 |
|
||
| 5 2 | 1 1 | 7 | | 0.384012 |
|
||
| 6 1 | 1 1 | 1 | | -0.394727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.546108 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | -0.180318 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | -0.508949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.116187
|
||
|
||
Printed all double excitations greater than 0.162790
|
||
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= 0.953349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405691 11.039405
|
||
2 0.922265 25.096120
|
||
3 0.954744 25.979911
|
||
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= 0.954744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405690 11.039382
|
||
2 0.922257 25.095884
|
||
3 0.954714 25.979097
|
||
|
||
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.282552678792172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0650 %
|
||
|
||
Double Excitation Contribution : 6.9350 %
|
||
|
||
||T1||/||T2|| : 3.6633
|
||
|
||
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 | 4 | | 0.955729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054543 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169711 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108207 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192940
|
||
|
||
Printed all double excitations greater than 0.052669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5143 %
|
||
|
||
Double Excitation Contribution : 16.4857 %
|
||
|
||
||T1||/||T2|| : 2.2507
|
||
|
||
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 | 7 | | 0.885761 |
|
||
| 6 1 | 1 1 | 1 | | 0.193166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.278899 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.081513 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.103776 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.143723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.182772
|
||
|
||
Printed all double excitations greater than 0.081205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3321 %
|
||
|
||
Double Excitation Contribution : 66.6679 %
|
||
|
||
||T1||/||T2|| : 0.7071
|
||
|
||
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 | 14 | | -0.126387 |
|
||
| 5 2 | 1 1 | 7 | | 0.372558 |
|
||
| 6 1 | 1 1 | 1 | | -0.399581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.549544 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | -0.180514 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | -0.509869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.115468
|
||
|
||
Printed all double excitations greater than 0.163301
|
||
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= 0.922257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405723 11.040291
|
||
2 0.922460 25.101416
|
||
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= 0.922460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405723 11.040288
|
||
2 0.922459 25.101384
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.314808050530374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0821 %
|
||
|
||
Double Excitation Contribution : 6.9179 %
|
||
|
||
||T1||/||T2|| : 3.6681
|
||
|
||
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 | 4 | | 0.955820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054524 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169450 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108016 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192958
|
||
|
||
Printed all double excitations greater than 0.052604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8246 %
|
||
|
||
Double Excitation Contribution : 16.1754 %
|
||
|
||
||T1||/||T2|| : 2.2764
|
||
|
||
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 | 7 | | 0.888090 |
|
||
| 6 1 | 1 1 | 1 | | 0.190911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.275023 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.081617 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.104041 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.140637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.183112
|
||
|
||
Printed all double excitations greater than 0.080437
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.405723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406261 11.054920
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406260 11.054909
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.831006494664621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3045 %
|
||
|
||
Double Excitation Contribution : 6.6955 %
|
||
|
||
||T1||/||T2|| : 3.7330
|
||
|
||
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 | 4 | | 0.956998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054179 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.166073 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105566 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.061141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.193189
|
||
|
||
Printed all double excitations greater than 0.051751
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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= 0.968271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3497337797 9.5167402503
|
||
2 0.8847809579 24.0761145883
|
||
3 0.9023705666 24.5547521864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.887533173418035
|
||
@@ 6 2 -108.352485995161217
|
||
@@ 6 3 -108.334896386548877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6097 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2657 % / 1.1246 %
|
||
|
||
||T1||/||T2|| : 8.4219
|
||
|
||
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 | 4 | | 0.982497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034505 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061363 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033818 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198605
|
||
|
||
|
||
Printed all double excitations greater than 0.023582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.1860 %
|
||
|
||
Double Excitation Contribution (+/-): 11.4520 % / 49.3620 %
|
||
|
||
||T1||/||T2|| : 0.8027
|
||
|
||
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 | 7 | | -0.598270 |
|
||
| 6 1 | 1 1 | 1 | | -0.131688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.465662 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.327055 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.489952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.125197
|
||
|
||
|
||
Printed all double excitations greater than 0.155967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8062 % / 5.7571 %
|
||
|
||
||T1||/||T2|| : 3.7731
|
||
|
||
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 | 7 | | 0.934207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.126439 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.075204 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.166221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.193325
|
||
|
||
|
||
Printed all double excitations greater than 0.051238
|
||
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= 0.902371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349819 9.519058
|
||
2 0.886333 24.118359
|
||
3 0.902875 24.568469
|
||
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= 0.902875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349819 9.519059
|
||
2 0.886323 24.118075
|
||
3 0.902872 24.568396
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.334394991548621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2647 % / 1.1201 %
|
||
|
||
||T1||/||T2|| : 8.4385
|
||
|
||
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 | 4 | | 0.982526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034427 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061182 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033718 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198610
|
||
|
||
|
||
Printed all double excitations greater than 0.023536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.7327 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7233 % / 46.5439 %
|
||
|
||
||T1||/||T2|| : 0.8638
|
||
|
||
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 | 7 | | -0.629174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.453691 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.316223 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.473776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.130741
|
||
|
||
|
||
Printed all double excitations greater than 0.151350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9120 % / 6.1827 %
|
||
|
||
||T1||/||T2|| : 3.6187
|
||
|
||
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 | 7 | | 0.930241 |
|
||
| 6 1 | 1 1 | 1 | | -0.193667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.126265 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.081704 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.176045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.192775
|
||
|
||
|
||
Printed all double excitations greater than 0.053272
|
||
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= 0.886323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349821 9.519117
|
||
2 0.886692 24.128106
|
||
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= 0.886692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349821 9.519118
|
||
2 0.886686 24.127954
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.350580922983909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2647 % / 1.1200 %
|
||
|
||
||T1||/||T2|| : 8.4390
|
||
|
||
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 | 4 | | 0.982527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034426 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061176 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033717 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198610
|
||
|
||
|
||
Printed all double excitations greater than 0.023535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.6498 %
|
||
|
||
Double Excitation Contribution (+/-): 10.5313 % / 45.8188 %
|
||
|
||
||T1||/||T2|| : 0.8801
|
||
|
||
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 | 7 | | -0.636921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.450542 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.313305 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.469544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.132136
|
||
|
||
|
||
Printed all double excitations greater than 0.150133
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350475 9.536916
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350475 9.536915
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.886791754535864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2580 % / 1.0896 %
|
||
|
||
||T1||/||T2|| : 8.5561
|
||
|
||
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 | 4 | | 0.982722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033867 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059910 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032985 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023217
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.016276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4056267882 11.0376663803
|
||
2 0.9218436744 25.0846424063
|
||
3 0.9533492738 25.9419533761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.831640164879218
|
||
@@ 7 2 -108.315423278681905
|
||
@@ 7 3 -108.283917679290767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0304 %
|
||
|
||
Double Excitation Contribution : 6.9696 %
|
||
|
||
||T1||/||T2|| : 3.6535
|
||
|
||
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 | 4 | | 0.955546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054604 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108576 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.170232 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192905
|
||
|
||
Printed all double excitations greater than 0.052800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.8472 %
|
||
|
||
Double Excitation Contribution : 17.1528 %
|
||
|
||
||T1||/||T2|| : 2.1977
|
||
|
||
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 | 8 | | 0.880773 |
|
||
| 7 1 | 1 1 | 1 | | 0.197761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.287007 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.150395 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.102986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.182041
|
||
|
||
Printed all double excitations greater than 0.082832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.7486 %
|
||
|
||
Double Excitation Contribution : 66.2514 %
|
||
|
||
||T1||/||T2|| : 0.7137
|
||
|
||
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 | 14 | | -0.124968 |
|
||
| 5 3 | 1 1 | 8 | | 0.384012 |
|
||
| 7 1 | 1 1 | 1 | | -0.394727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | -0.180318 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.546108 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | -0.508949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.116187
|
||
|
||
Printed all double excitations greater than 0.162790
|
||
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= 0.953349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405691 11.039405
|
||
2 0.922265 25.096120
|
||
3 0.954744 25.979911
|
||
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= 0.954744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405690 11.039382
|
||
2 0.922257 25.095884
|
||
3 0.954714 25.979097
|
||
|
||
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.282552678792172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0650 %
|
||
|
||
Double Excitation Contribution : 6.9350 %
|
||
|
||
||T1||/||T2|| : 3.6633
|
||
|
||
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 | 4 | | 0.955729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054543 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108207 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169711 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192940
|
||
|
||
Printed all double excitations greater than 0.052669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5143 %
|
||
|
||
Double Excitation Contribution : 16.4857 %
|
||
|
||
||T1||/||T2|| : 2.2507
|
||
|
||
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 | 8 | | 0.885761 |
|
||
| 7 1 | 1 1 | 1 | | 0.193166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.278899 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.081513 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.143723 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.103776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.182772
|
||
|
||
Printed all double excitations greater than 0.081205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3321 %
|
||
|
||
Double Excitation Contribution : 66.6679 %
|
||
|
||
||T1||/||T2|| : 0.7071
|
||
|
||
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 | 14 | | -0.126387 |
|
||
| 5 3 | 1 1 | 8 | | 0.372558 |
|
||
| 7 1 | 1 1 | 1 | | -0.399581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | -0.180514 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.549544 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | -0.509869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.115468
|
||
|
||
Printed all double excitations greater than 0.163301
|
||
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= 0.922257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405723 11.040291
|
||
2 0.922460 25.101416
|
||
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= 0.922460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405723 11.040288
|
||
2 0.922459 25.101384
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.314808050530374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0821 %
|
||
|
||
Double Excitation Contribution : 6.9179 %
|
||
|
||
||T1||/||T2|| : 3.6681
|
||
|
||
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 | 4 | | 0.955820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054524 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108016 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169450 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192958
|
||
|
||
Printed all double excitations greater than 0.052604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8246 %
|
||
|
||
Double Excitation Contribution : 16.1754 %
|
||
|
||
||T1||/||T2|| : 2.2764
|
||
|
||
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 | 8 | | 0.888090 |
|
||
| 7 1 | 1 1 | 1 | | 0.190911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.275023 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.081617 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.140637 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.104041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.183112
|
||
|
||
Printed all double excitations greater than 0.080437
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.405723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406261 11.054920
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406260 11.054909
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.831006494664621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3045 %
|
||
|
||
Double Excitation Contribution : 6.6955 %
|
||
|
||
||T1||/||T2|| : 3.7330
|
||
|
||
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 | 4 | | 0.956998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054179 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105566 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.166073 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.061141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.193189
|
||
|
||
Printed all double excitations greater than 0.051751
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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= 0.968271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3497337797 9.5167402503
|
||
2 0.8847809579 24.0761145883
|
||
3 0.9023705666 24.5547521864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.887533173418035
|
||
@@ 7 2 -108.352485995161217
|
||
@@ 7 3 -108.334896386548891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6097 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2657 % / 1.1246 %
|
||
|
||
||T1||/||T2|| : 8.4219
|
||
|
||
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 | 4 | | 0.982497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033818 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061363 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034505 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198605
|
||
|
||
|
||
Printed all double excitations greater than 0.023582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.1860 %
|
||
|
||
Double Excitation Contribution (+/-): 11.4520 % / 49.3620 %
|
||
|
||
||T1||/||T2|| : 0.8027
|
||
|
||
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 | 8 | | -0.598270 |
|
||
| 7 1 | 1 1 | 1 | | -0.131688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.327055 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.465662 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.489952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.125197
|
||
|
||
|
||
Printed all double excitations greater than 0.155967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8062 % / 5.7571 %
|
||
|
||
||T1||/||T2|| : 3.7731
|
||
|
||
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 | 8 | | 0.934207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.075204 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.166221 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.126439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.193325
|
||
|
||
|
||
Printed all double excitations greater than 0.051238
|
||
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= 0.902371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349819 9.519058
|
||
2 0.886333 24.118359
|
||
3 0.902875 24.568469
|
||
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= 0.902875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349819 9.519059
|
||
2 0.886323 24.118075
|
||
3 0.902872 24.568396
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.334394991548621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2647 % / 1.1201 %
|
||
|
||
||T1||/||T2|| : 8.4385
|
||
|
||
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 | 4 | | 0.982526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033718 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061182 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034427 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198610
|
||
|
||
|
||
Printed all double excitations greater than 0.023536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.7327 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7233 % / 46.5439 %
|
||
|
||
||T1||/||T2|| : 0.8638
|
||
|
||
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 | 8 | | -0.629174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.316223 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.453691 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.473776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.130741
|
||
|
||
|
||
Printed all double excitations greater than 0.151350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9120 % / 6.1827 %
|
||
|
||
||T1||/||T2|| : 3.6187
|
||
|
||
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 | 8 | | 0.930241 |
|
||
| 7 1 | 1 1 | 1 | | -0.193667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.081704 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.176045 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.126265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.192775
|
||
|
||
|
||
Printed all double excitations greater than 0.053272
|
||
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= 0.886323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349821 9.519117
|
||
2 0.886692 24.128106
|
||
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= 0.886692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349821 9.519118
|
||
2 0.886686 24.127954
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.350580922983909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2647 % / 1.1200 %
|
||
|
||
||T1||/||T2|| : 8.4390
|
||
|
||
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 | 4 | | 0.982527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033717 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061176 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034426 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198610
|
||
|
||
|
||
Printed all double excitations greater than 0.023535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.6498 %
|
||
|
||
Double Excitation Contribution (+/-): 10.5313 % / 45.8188 %
|
||
|
||
||T1||/||T2|| : 0.8801
|
||
|
||
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 | 8 | | -0.636921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.313305 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.450542 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.469544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.132136
|
||
|
||
|
||
Printed all double excitations greater than 0.150133
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350475 9.536916
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350475 9.536915
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.886791754535864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2580 % / 1.0896 %
|
||
|
||
||T1||/||T2|| : 8.5561
|
||
|
||
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 | 4 | | 0.982722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032985 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059910 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033867 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023217
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.101617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4514755466 12.2852745591
|
||
2 0.4634004257 12.6097670270
|
||
3 1.0017360230 27.2586237996
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.785791406538394
|
||
@@ 8 2 -108.773866527399647
|
||
@@ 8 3 -108.235530930076550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9876 %
|
||
|
||
Double Excitation Contribution : 2.0124 %
|
||
|
||
||T1||/||T2|| : 6.9780
|
||
|
||
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 | 6 | | 0.693785 |
|
||
| 7 2 | 1 1 | 3 | | -0.693785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006982 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006982 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008495 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009740 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008495 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009740 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012941 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008871 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015102 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014291 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010285 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020915 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013973 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014843 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007017 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013063 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008278 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008278 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014843 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007017 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012941 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008871 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010285 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020915 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015102 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014291 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013973 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013063 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009401 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008290 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009401 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008290 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008893 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009671 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006784 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010126 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022102 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006037 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014786 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022102 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011358 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007601 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008353 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014786 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006478 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006245 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005943 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009127 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007937 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006325 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010564 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010564 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009127 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007937 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021852 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021852 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006325 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010840 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008893 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009671 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006784 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010126 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006037 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014786 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014786 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022102 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022102 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011358 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007601 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008353 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006478 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006245 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005943 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009127 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007937 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006325 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007937 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010564 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010564 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009127 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021852 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006325 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021852 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010840 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.014245 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009407 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006004 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020543 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008871 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006159 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013973 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006676 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016126 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012254 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008150 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006573 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012941 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009107 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017190 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018763 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010567 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012941 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.014245 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008871 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013973 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010567 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009107 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017190 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009407 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006004 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006159 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006676 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016126 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008150 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006573 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020543 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018763 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.197977
|
||
|
||
Printed all double excitations greater than 0.005674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3446 %
|
||
|
||
Double Excitation Contribution : 3.6554 %
|
||
|
||
||T1||/||T2|| : 5.1339
|
||
|
||
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 | 6 | | 0.689132 |
|
||
| 7 2 | 1 1 | 3 | | 0.689132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.079699 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.044273 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.079699 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.044273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196311
|
||
|
||
Printed all double excitations greater than 0.038238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0227 %
|
||
|
||
Double Excitation Contribution : 99.9773 %
|
||
|
||
||T1||/||T2|| : 0.0151
|
||
|
||
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 | 6 | | 0.010542 |
|
||
| 7 2 | 1 1 | 3 | | -0.010542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.682232 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.682232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.003017
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.001736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451914 12.297210
|
||
2 0.463971 12.625306
|
||
3 1.004854 27.343478
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.004854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451902 12.296868
|
||
2 0.463955 12.624858
|
||
3 1.004760 27.340920
|
||
|
||
Converged root to diff. 0.000094 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.232506603633567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9892 %
|
||
|
||
Double Excitation Contribution : 2.0108 %
|
||
|
||
||T1||/||T2|| : 6.9807
|
||
|
||
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 | 6 | | 0.693782 |
|
||
| 7 2 | 1 1 | 3 | | -0.693782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006985 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006985 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008495 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009747 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008495 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009747 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012932 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008865 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015120 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014332 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010301 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020944 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013966 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014833 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007023 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013053 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008281 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008281 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014833 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007023 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012932 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008865 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010301 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020944 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015120 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014332 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013966 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013053 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009406 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008299 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009406 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008299 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008888 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009667 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006765 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010122 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022090 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006031 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014780 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022090 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011333 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007589 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008353 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014780 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006463 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006246 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005938 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009128 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007935 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006325 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010559 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010559 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009128 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007935 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021843 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021843 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006325 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010839 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008888 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009667 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006765 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010122 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006031 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014780 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014780 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022090 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022090 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011333 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007589 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008353 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006463 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006246 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005938 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009128 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007935 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006325 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007935 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010559 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010559 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009128 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021843 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006325 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021843 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010839 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.014190 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009369 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005993 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020515 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008865 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006145 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013966 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006664 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016108 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012239 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008145 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006569 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012932 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009039 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017229 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018736 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010617 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012932 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.014190 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008865 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013966 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010617 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009039 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017229 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009369 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005993 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006145 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006664 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016108 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008145 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006569 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020515 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018736 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.197979
|
||
|
||
Printed all double excitations greater than 0.005672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3711 %
|
||
|
||
Double Excitation Contribution : 3.6289 %
|
||
|
||
||T1||/||T2|| : 5.1533
|
||
|
||
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 | 6 | | 0.689213 |
|
||
| 7 2 | 1 1 | 3 | | 0.689213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078944 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.044168 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078944 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.044168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196338
|
||
|
||
Printed all double excitations greater than 0.038099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0222 %
|
||
|
||
Double Excitation Contribution : 99.9778 %
|
||
|
||
||T1||/||T2|| : 0.0149
|
||
|
||
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 | 6 | | 0.010426 |
|
||
| 7 2 | 1 1 | 3 | | -0.010426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.682257 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.682257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.002978
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
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= 0.463955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453780 12.347984
|
||
2 0.466337 12.689680
|
||
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= 0.466337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453774 12.347806
|
||
2 0.466329 12.689455
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.770938051982100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9955 %
|
||
|
||
Double Excitation Contribution : 2.0045 %
|
||
|
||
||T1||/||T2|| : 6.9920
|
||
|
||
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 | 6 | | 0.693747 |
|
||
| 7 2 | 1 1 | 3 | | -0.693747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007003 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007003 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008503 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009765 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008503 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009765 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012895 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008830 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015232 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014479 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010398 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021039 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013928 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014810 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007046 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013028 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008289 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008289 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014810 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007046 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012895 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008830 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010398 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021039 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015232 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014479 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013928 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013028 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009430 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008333 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009430 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008333 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008871 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009652 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006687 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010118 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022045 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006012 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014747 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022045 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011230 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007528 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008341 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014747 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006427 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006250 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005911 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009131 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007933 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006327 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010542 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010542 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009131 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007933 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021805 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021805 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006327 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010835 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008871 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009652 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006687 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010118 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006012 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014747 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014747 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022045 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022045 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011230 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007528 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008341 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006427 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006250 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005911 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009131 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007933 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006327 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007933 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010542 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010542 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009131 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021805 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006327 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021805 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010835 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.013926 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009183 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005929 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020428 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008830 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006069 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013928 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006630 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016041 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012185 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008136 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006553 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012895 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.008703 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017375 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018646 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010815 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012895 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.013926 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008830 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013928 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010815 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.008703 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017375 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009183 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005929 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006069 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006630 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016041 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008136 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006553 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020428 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018646 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.197985
|
||
|
||
Printed all double excitations greater than 0.005663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4765 %
|
||
|
||
Double Excitation Contribution : 3.5235 %
|
||
|
||
||T1||/||T2|| : 5.2327
|
||
|
||
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 | 6 | | 0.689539 |
|
||
| 7 2 | 1 1 | 3 | | 0.689539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.075945 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.043717 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.075945 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.043717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196445
|
||
|
||
Printed all double excitations greater than 0.037542
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.453774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453808 12.348742
|
||
|
||
Converged root to diff. -0.000034 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.783459033848914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9955 %
|
||
|
||
Double Excitation Contribution : 2.0045 %
|
||
|
||
||T1||/||T2|| : 6.9920
|
||
|
||
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 | 6 | | 0.693747 |
|
||
| 7 2 | 1 1 | 3 | | -0.693747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007003 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007003 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008503 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009765 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008503 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009765 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012895 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008830 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015232 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014479 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010398 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021039 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013928 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014810 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007046 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013028 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008289 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008289 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014810 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007046 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012895 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008830 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010398 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021039 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015232 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014479 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013928 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013028 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009430 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008333 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009430 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008333 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008871 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009652 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006687 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010118 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022045 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006012 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014747 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022045 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011230 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007528 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008341 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014747 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006427 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006250 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005911 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009131 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007933 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006327 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010542 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010542 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009131 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007933 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021805 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021805 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006327 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010835 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008871 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009652 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006687 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010118 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006012 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014747 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014747 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022045 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022045 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011230 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007528 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008341 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006427 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006250 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005911 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009131 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007933 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006327 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007933 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010542 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010542 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009131 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021805 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006327 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021805 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010835 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.013926 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009183 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005929 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020428 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008830 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006069 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013928 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006630 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016041 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012185 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008136 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006553 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012895 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.008703 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017375 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018646 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010815 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012895 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.013926 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008830 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013928 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010815 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.008703 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017375 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009183 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005929 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006069 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006630 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016041 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008136 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006553 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020428 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018646 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.197985
|
||
|
||
Printed all double excitations greater than 0.005663
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
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= 0.921788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4115703214 11.1993981446
|
||
2 0.4414214881 12.0116897111
|
||
3 0.8424783128 22.9250010580
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.825696631724412
|
||
@@ 8 2 -108.795845465011396
|
||
@@ 8 3 -108.394788640314545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0934 % / 0.4519 %
|
||
|
||
||T1||/||T2|| : 13.5044
|
||
|
||
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 | 6 | | 0.696763 |
|
||
| 7 2 | 1 1 | 3 | | 0.696763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003807 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003807 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004478 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005092 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004478 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005092 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003716 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004984 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006416 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008283 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008504 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003989 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003212 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007240 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004016 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004016 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003989 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003212 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003716 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007180 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008283 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004239 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008504 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004984 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006416 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003257 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007240 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004952 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004331 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004952 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004331 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004493 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004741 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003303 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005199 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011389 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003429 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003748 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003171 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004726 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003526 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005794 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003711 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003660 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004154 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007382 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.004187 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003110 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002987 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005545 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003319 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004122 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005297 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004516 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003794 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005863 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004013 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006111 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004064 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003182 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003873 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012849 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003718 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004680 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010679 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003002 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005148 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003766 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004493 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004741 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003303 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005199 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003429 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003171 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007382 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004726 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003526 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011389 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005794 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003711 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003660 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004154 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003110 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.004187 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003748 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002987 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005545 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004516 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004013 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003002 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003766 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005297 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003873 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012849 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003718 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004680 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003794 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005863 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003182 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006111 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010679 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003319 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004122 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004064 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005148 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003340 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.006631 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004173 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003165 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010205 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004454 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003217 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004418 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003059 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006947 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003475 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003398 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005335 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008192 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006158 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004320 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003228 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004730 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006706 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006897 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005949 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006318 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005021 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004454 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004730 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006706 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003340 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.006631 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003217 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004418 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006947 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007180 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004239 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005021 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006897 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005949 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004173 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003165 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003059 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003475 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003398 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005335 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008192 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004320 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003228 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003257 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010205 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006318 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1189 % / 0.9446 %
|
||
|
||
||T1||/||T2|| : 9.6452
|
||
|
||
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 | 6 | | 0.696888 |
|
||
| 7 2 | 1 1 | 3 | | -0.696888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040481 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.022494 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040481 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.022494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4347 % / 98.3776 %
|
||
|
||
||T1||/||T2|| : 0.1096
|
||
|
||
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 | 9 | | -0.065092 |
|
||
| 8 1 | 1 2 | 2 | | 0.087210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.688589 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.688589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.021796
|
||
|
||
|
||
Printed all double excitations greater than 0.198809
|
||
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= 0.842478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411815 11.206056
|
||
2 0.441798 12.021948
|
||
3 0.844263 22.973557
|
||
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= 0.844263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411810 11.205927
|
||
2 0.441792 12.021771
|
||
3 0.844224 22.972509
|
||
|
||
Converged root to diff. 0.000039 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.393042755270855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0932 % / 0.4514 %
|
||
|
||
||T1||/||T2|| : 13.5134
|
||
|
||
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 | 6 | | 0.696759 |
|
||
| 7 2 | 1 1 | 3 | | 0.696759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003808 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003808 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004479 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005093 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004479 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005093 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003713 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004985 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006425 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008277 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008508 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003987 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003213 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007233 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004016 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004016 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003987 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003213 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003713 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007153 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008277 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004230 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008508 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004985 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006425 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003254 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007233 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004955 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004333 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004955 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004333 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004491 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004740 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003295 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005197 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011382 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003424 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003749 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003171 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004724 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003526 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005786 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003708 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003658 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004153 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007377 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.004185 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003110 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002987 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005546 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003319 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004122 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005295 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004515 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003782 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005852 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004012 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006106 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004063 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003181 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003853 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012828 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003717 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004676 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010672 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003001 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005147 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003764 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004491 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004740 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003295 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005197 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003424 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003171 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007377 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004724 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003526 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011382 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005786 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003708 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003658 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004153 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003110 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.004185 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003749 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002987 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005546 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004515 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004012 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003001 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003764 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005295 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003853 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012828 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003717 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004676 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003782 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005852 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003181 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006106 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010672 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003319 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004122 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004063 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005147 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003324 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.006619 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004168 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003161 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010196 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004451 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003215 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004414 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003055 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006944 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003471 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003394 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005333 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008187 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006152 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004320 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003226 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004728 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006702 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006872 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005959 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006311 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005031 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004451 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004728 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006702 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003324 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.006619 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003215 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004414 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006944 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007153 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004230 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005031 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006872 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005959 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004168 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003161 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003055 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003471 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003394 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005333 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008187 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004320 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003226 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003254 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010196 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006311 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.002952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1188 % / 0.9390 %
|
||
|
||
||T1||/||T2|| : 9.6714
|
||
|
||
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 | 6 | | 0.696899 |
|
||
| 7 2 | 1 1 | 3 | | -0.696900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040199 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.022450 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040199 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.022450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198939
|
||
|
||
|
||
Printed all double excitations greater than 0.020570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4330 % / 98.3737 %
|
||
|
||
||T1||/||T2|| : 0.1099
|
||
|
||
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 | 9 | | -0.065299 |
|
||
| 8 1 | 1 2 | 2 | | 0.087379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.688572 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.688572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.021847
|
||
|
||
|
||
Printed all double excitations greater than 0.198803
|
||
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= 0.441792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412838 11.233904
|
||
2 0.443394 12.065374
|
||
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= 0.443394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412835 11.233816
|
||
2 0.443390 12.065257
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.793876907600577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0925 % / 0.4492 %
|
||
|
||
||T1||/||T2|| : 13.5497
|
||
|
||
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 | 6 | | 0.696726 |
|
||
| 7 2 | 1 1 | 3 | | 0.696726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003814 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003814 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004481 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005097 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004481 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005097 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003707 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005003 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006457 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008269 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008523 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003979 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003220 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007212 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004015 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004015 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003979 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003220 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003707 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007061 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008269 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004196 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008523 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005003 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006457 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003237 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007212 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004962 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004344 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004962 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004344 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004487 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004733 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003268 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005196 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011360 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003408 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003742 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003172 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004713 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003523 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005751 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003688 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003655 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004153 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007363 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.004161 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003103 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002987 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005553 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003324 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004120 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005287 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004513 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003738 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005813 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004010 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006083 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004057 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003177 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003787 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012724 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003703 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004653 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010651 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003001 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005143 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003760 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004487 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004733 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003268 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005196 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003408 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003172 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007363 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004713 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003523 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011360 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005751 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003688 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003655 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004153 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003103 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.004161 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003742 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002987 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005553 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004513 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004010 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003001 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003760 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005287 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003787 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012724 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003703 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004653 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003738 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005813 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003177 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006083 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010651 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003324 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004120 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004057 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005143 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003250 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.006540 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004127 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003148 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010155 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004438 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003215 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004400 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003032 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006930 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003458 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003380 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005314 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008164 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006130 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004318 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003221 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004724 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006688 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006768 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005998 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006285 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005072 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004438 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004724 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006688 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003250 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.006540 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003215 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004400 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006930 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007061 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004196 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005072 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006768 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005998 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004127 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003148 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003032 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003458 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003380 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005314 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008164 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004318 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003221 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003237 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010155 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006285 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1178 % / 0.9160 %
|
||
|
||
||T1||/||T2|| : 9.7843
|
||
|
||
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 | 6 | | 0.696946 |
|
||
| 7 2 | 1 1 | 3 | | -0.696946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.039041 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.022270 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.039041 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.022270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020335
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412896 11.235476
|
||
|
||
Converged root to diff. -0.000061 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.824370791907413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0925 % / 0.4492 %
|
||
|
||
||T1||/||T2|| : 13.5497
|
||
|
||
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 | 6 | | 0.696726 |
|
||
| 7 2 | 1 1 | 3 | | 0.696726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003814 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003814 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004481 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005097 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004481 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005097 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003707 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005003 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006457 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008269 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008523 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003979 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003220 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007212 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004015 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004015 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003979 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003220 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003707 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007061 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008269 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004196 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008523 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005003 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006457 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003237 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007212 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004962 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004344 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004962 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004344 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004487 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004733 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003268 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005196 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011360 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003408 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003742 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003172 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004713 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003523 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005751 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003688 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003655 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004153 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007363 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.004161 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003103 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002987 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005553 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003324 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004120 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005287 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004513 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003738 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005813 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004010 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006083 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004057 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003177 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003787 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012724 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003703 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004653 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010651 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003001 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005143 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003760 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004487 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004733 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003268 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005196 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003408 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003172 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007363 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004713 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003523 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011360 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005751 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003688 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003655 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004153 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003103 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.004161 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003742 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002987 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005553 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004513 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004010 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003001 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003760 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005287 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003787 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012724 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003703 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004653 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003738 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005813 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003177 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006083 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010651 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003324 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004120 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004057 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005143 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003250 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.006540 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004127 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003148 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010155 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004438 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003215 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004400 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003032 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006930 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003458 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003380 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005314 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008164 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006130 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004318 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003221 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004724 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006688 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006768 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005998 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006285 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005072 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004438 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004724 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006688 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003250 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.006540 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003215 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004400 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006930 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007061 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004196 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005072 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006768 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005998 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004127 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003148 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003032 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003458 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003380 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005314 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008164 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004318 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003221 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003237 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010155 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006285 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002944
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9340482108
|
||
Total MP2 energy: -109.2191245080
|
||
Total CC2 energy: -109.2223127536
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9544427 | 25.97171 | 209475.952 | 94.94 |
|
||
| ^1Ag | 2 | 0.9938836 | 27.04495 | 218132.225 | 95.72 |
|
||
| ^1Ag | 3 | 1.0768522 | 29.30264 | 236341.736 | 94.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8794846 | 23.93199 | 193024.560 | 99.26 |
|
||
| ^3Ag | 2 | 0.9635681 | 26.22002 | 211478.752 | 98.73 |
|
||
| ^3Ag | 3 | 1.0056610 | 27.36543 | 220717.077 | 97.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5610703 | 15.26750 | 123140.689 | 94.36 |
|
||
| ^1B3u | 2 | 1.0039571 | 27.31906 | 220343.114 | 95.70 |
|
||
| ^1B3u | 3 | 1.0726365 | 29.18792 | 235416.496 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4547044 | 12.37314 | 99796.089 | 98.82 |
|
||
| ^3B3u | 2 | 0.9789765 | 26.63931 | 214860.501 | 98.73 |
|
||
| ^3B3u | 3 | 1.0327929 | 28.10372 | 226671.834 | 99.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5610703 | 15.26750 | 123140.689 | 94.36 |
|
||
| ^1B2u | 2 | 1.0039571 | 27.31906 | 220343.114 | 95.70 |
|
||
| ^1B2u | 3 | 1.0726365 | 29.18792 | 235416.496 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4547044 | 12.37314 | 99796.089 | 98.82 |
|
||
| ^3B2u | 2 | 0.9789765 | 26.63931 | 214860.501 | 98.73 |
|
||
| ^3B2u | 3 | 1.0327929 | 28.10372 | 226671.834 | 99.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0803155 | 29.39688 | 237101.839 | 97.12 |
|
||
| ^1B1g | 2 | 1.0833311 | 29.47894 | 237763.682 | 97.38 |
|
||
| ^1B1g | 3 | 1.7027450 | 46.33405 | 373709.339 | 12.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0574168 | 28.77377 | 232076.157 | 99.30 |
|
||
| ^3B1g | 2 | 1.0837884 | 29.49138 | 237864.064 | 99.19 |
|
||
| ^3B1g | 3 | 1.7215293 | 46.84520 | 377832.004 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4807862 | 13.08286 | 105520.379 | 98.21 |
|
||
| ^1B1u | 2 | 0.6905047 | 18.78959 | 151548.257 | 97.91 |
|
||
| ^1B1u | 3 | 0.8456655 | 23.01173 | 185602.127 | 95.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3776948 | 10.27760 | 82894.424 | 99.61 |
|
||
| ^3B1u | 2 | 0.4221092 | 11.48617 | 92642.250 | 99.59 |
|
||
| ^3B1u | 3 | 0.7987183 | 21.73423 | 175298.409 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4098864 | 11.15358 | 89959.658 | 96.06 |
|
||
| ^1B2g | 2 | 0.9490450 | 25.82483 | 208291.308 | 97.07 |
|
||
| ^1B2g | 3 | 1.1008316 | 29.95515 | 241604.617 | 94.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3539547 | 9.63160 | 77684.072 | 99.04 |
|
||
| ^3B2g | 2 | 0.9222677 | 25.09618 | 202414.364 | 99.20 |
|
||
| ^3B2g | 3 | 1.0819855 | 29.44232 | 237468.362 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4098864 | 11.15358 | 89959.658 | 96.06 |
|
||
| ^1B3g | 2 | 0.9490450 | 25.82483 | 208291.308 | 97.07 |
|
||
| ^1B3g | 3 | 1.1008316 | 29.95515 | 241604.617 | 94.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3539547 | 9.63160 | 77684.072 | 99.04 |
|
||
| ^3B3g | 2 | 0.9222677 | 25.09618 | 202414.364 | 99.20 |
|
||
| ^3B3g | 3 | 1.0819855 | 29.44232 | 237468.362 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4623479 | 12.58113 | 101473.638 | 98.58 |
|
||
| ^1Au | 2 | 0.4807861 | 13.08286 | 105520.353 | 98.21 |
|
||
| ^1Au | 3 | 1.2893751 | 35.08568 | 282985.114 | 95.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4221099 | 11.48619 | 92642.406 | 99.59 |
|
||
| ^3Au | 2 | 0.4595200 | 12.50417 | 100852.977 | 99.44 |
|
||
| ^3Au | 3 | 1.2726755 | 34.63126 | 279319.993 | 98.80 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.2678700809
|
||
2 ^1Ag -108.2284291968
|
||
3 ^1Ag -108.1454605593
|
||
1 ^3Ag -108.3428281359
|
||
2 ^3Ag -108.2587446516
|
||
3 ^3Ag -108.2166517465
|
||
1 ^1B3u -108.6612424844
|
||
2 ^1B3u -108.2183556473
|
||
3 ^1B3u -108.1496762633
|
||
1 ^3B3u -108.7676083107
|
||
2 ^3B3u -108.2433362687
|
||
3 ^3B3u -108.1895198766
|
||
1 ^1B2u -108.6612424844
|
||
2 ^1B2u -108.2183556473
|
||
3 ^1B2u -108.1496762633
|
||
1 ^3B2u -108.7676083107
|
||
2 ^3B2u -108.2433362687
|
||
3 ^3B2u -108.1895198766
|
||
1 ^1B1g -108.1419972768
|
||
2 ^1B1g -108.1389816967
|
||
3 ^1B1g -107.5195677044
|
||
1 ^3B1g -108.1648959686
|
||
2 ^3B1g -108.1385243245
|
||
3 ^3B1g -107.5007834585
|
||
1 ^1B1u -108.7415265283
|
||
2 ^1B1u -108.5318080796
|
||
3 ^1B1u -108.3766472303
|
||
1 ^3B1u -108.8446179655
|
||
2 ^3B1u -108.8002036013
|
||
3 ^3B1u -108.4235944266
|
||
1 ^1B2g -108.8124263893
|
||
2 ^1B2g -108.2732677148
|
||
3 ^1B2g -108.1214811115
|
||
1 ^3B2g -108.8683580725
|
||
2 ^3B2g -108.3000450443
|
||
3 ^3B2g -108.1403272745
|
||
1 ^1B3g -108.8124263893
|
||
2 ^1B3g -108.2732677148
|
||
3 ^1B3g -108.1214811115
|
||
1 ^3B3g -108.8683580725
|
||
2 ^3B3g -108.3000450443
|
||
3 ^3B3g -108.1403272745
|
||
1 ^1Au -108.7599648348
|
||
2 ^1Au -108.7415266459
|
||
3 ^1Au -107.9329376889
|
||
1 ^3Au -108.8002028889
|
||
2 ^3Au -108.7627927734
|
||
3 ^3Au -107.9496372122
|
||
|
||
|
||
Total SCF energy: -108.9340482108
|
||
Total RSTAR energy: -109.2223127536
|
||
Total CCSD energy: -109.2273215107
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9027658 | 24.56551 | 198134.200 | 24.11 |
|
||
| ^1Ag | 2 | 0.9077304 | 24.70060 | 199223.788 | 3.46 |
|
||
| ^1Ag | 3 | 0.9575141 | 26.05528 | 210150.056 | 85.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8745372 | 23.79737 | 191938.738 | 98.78 |
|
||
| ^3Ag | 2 | 0.9613899 | 26.16075 | 211000.695 | 98.56 |
|
||
| ^3Ag | 3 | 1.0079768 | 27.42844 | 221225.334 | 97.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5456408 | 14.84764 | 119754.310 | 88.51 |
|
||
| ^1B3u | 2 | 0.9469398 | 25.76754 | 207829.269 | 14.89 |
|
||
| ^1B3u | 3 | 0.9984420 | 27.16899 | 219132.691 | 73.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4492558 | 12.22487 | 98600.249 | 98.33 |
|
||
| ^3B3u | 2 | 0.8674549 | 23.60465 | 190384.346 | 7.31 |
|
||
| ^3B3u | 3 | 0.9459479 | 25.74055 | 207611.572 | 4.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5456408 | 14.84764 | 119754.310 | 88.51 |
|
||
| ^1B2u | 2 | 0.9469398 | 25.76754 | 207829.269 | 14.89 |
|
||
| ^1B2u | 3 | 0.9984420 | 27.16899 | 219132.691 | 73.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4492558 | 12.22487 | 98600.249 | 98.33 |
|
||
| ^3B2u | 2 | 0.8674549 | 23.60465 | 190384.346 | 7.31 |
|
||
| ^3B2u | 3 | 0.9459479 | 25.74055 | 207611.572 | 4.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8854747 | 24.09499 | 194339.224 | 0.33 |
|
||
| ^1B1g | 2 | 1.0295029 | 28.01420 | 225949.777 | 60.32 |
|
||
| ^1B1g | 3 | 1.0485706 | 28.53306 | 230134.644 | 78.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8559374 | 23.29124 | 187856.545 | 0.00 |
|
||
| ^3B1g | 2 | 0.9110011 | 24.78960 | 199941.620 | 1.82 |
|
||
| ^3B1g | 3 | 0.9675616 | 26.32869 | 212355.223 | 8.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4714127 | 12.82779 | 103463.119 | 96.84 |
|
||
| ^1B1u | 2 | 0.6914766 | 18.81604 | 151761.576 | 97.00 |
|
||
| ^1B1u | 3 | 0.8474986 | 23.06161 | 186004.444 | 94.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3660918 | 9.96186 | 80347.856 | 99.51 |
|
||
| ^3B1u | 2 | 0.4149034 | 11.29010 | 91060.775 | 99.48 |
|
||
| ^3B1u | 3 | 0.7949256 | 21.63103 | 174465.995 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4073823 | 11.08544 | 89410.075 | 94.39 |
|
||
| ^1B2g | 2 | 0.9337020 | 25.40732 | 204923.902 | 93.05 |
|
||
| ^1B2g | 3 | 1.0162760 | 27.65428 | 223046.800 | 40.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3514867 | 9.56444 | 77142.410 | 98.84 |
|
||
| ^3B2g | 2 | 0.9087107 | 24.72728 | 199438.948 | 98.05 |
|
||
| ^3B2g | 3 | 0.9682713 | 26.34800 | 212510.986 | 26.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4073823 | 11.08544 | 89410.075 | 94.39 |
|
||
| ^1B3g | 2 | 0.9337020 | 25.40732 | 204923.902 | 93.05 |
|
||
| ^1B3g | 3 | 1.0162760 | 27.65428 | 223046.800 | 40.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3514867 | 9.56444 | 77142.410 | 98.84 |
|
||
| ^3B3g | 2 | 0.9087107 | 24.72728 | 199438.948 | 98.05 |
|
||
| ^3B3g | 3 | 0.9682713 | 26.34800 | 212510.986 | 26.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4574477 | 12.44779 | 100398.172 | 98.03 |
|
||
| ^1Au | 2 | 0.4714124 | 12.82778 | 103463.067 | 96.84 |
|
||
| ^1Au | 3 | 1.1016170 | 29.97652 | 241776.990 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4149035 | 11.29010 | 91060.785 | 99.48 |
|
||
| ^3Au | 2 | 0.4484249 | 12.20226 | 98417.878 | 99.10 |
|
||
| ^3Au | 3 | 0.9217880 | 25.08313 | 202309.088 | 1.52 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.3245556625
|
||
2 ^1Ag -108.3195911323
|
||
3 ^1Ag -108.2698073930
|
||
1 ^3Ag -108.3527842626
|
||
2 ^3Ag -108.2659315968
|
||
3 ^3Ag -108.2193447111
|
||
1 ^1B3u -108.6816807200
|
||
2 ^1B3u -108.2803816764
|
||
3 ^1B3u -108.2288794942
|
||
1 ^3B3u -108.7780657144
|
||
2 ^3B3u -108.3598665942
|
||
3 ^3B3u -108.2813735780
|
||
1 ^1B2u -108.6816807200
|
||
2 ^1B2u -108.2803816764
|
||
3 ^1B2u -108.2288794942
|
||
1 ^3B2u -108.7780657144
|
||
2 ^3B2u -108.3598665942
|
||
3 ^3B2u -108.2813735780
|
||
1 ^1B1g -108.3418468438
|
||
2 ^1B1g -108.1978185668
|
||
3 ^1B1g -108.1787509080
|
||
1 ^3B1g -108.3713841058
|
||
2 ^3B1g -108.3163204485
|
||
3 ^3B1g -108.2597599135
|
||
1 ^1B1u -108.7559088509
|
||
2 ^1B1u -108.5358448871
|
||
3 ^1B1u -108.3798228990
|
||
1 ^3B1u -108.8612297393
|
||
2 ^3B1u -108.8124180857
|
||
3 ^3B1u -108.4323959378
|
||
1 ^1B2g -108.8199392315
|
||
2 ^1B2g -108.2936195045
|
||
3 ^1B2g -108.2110455020
|
||
1 ^3B2g -108.8758348274
|
||
2 ^3B2g -108.3186107939
|
||
3 ^3B2g -108.2590502041
|
||
1 ^1B3g -108.8199392315
|
||
2 ^1B3g -108.2936195045
|
||
3 ^1B3g -108.2110455020
|
||
1 ^3B3g -108.8758348274
|
||
2 ^3B3g -108.3186107939
|
||
3 ^3B3g -108.2590502041
|
||
1 ^1Au -108.7698737778
|
||
2 ^1Au -108.7559090859
|
||
3 ^1Au -108.1257044780
|
||
1 ^3Au -108.8124180421
|
||
2 ^3Au -108.7788966586
|
||
3 ^3Au -108.3055334712
|
||
|
||
|
||
Total SCF energy: -108.9340482108
|
||
Total RSTAR energy: -109.2273215107
|
||
Total CC3 energy: -109.2372669531
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8273226 | 22.51259 | 181576.311 | 2.57 |
|
||
| ^1Ag | 2 | 0.8373545 | 22.78558 | 183778.070 | 3.05 |
|
||
| ^1Ag | 3 | 0.9485593 | 25.81161 | 208184.693 | 87.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8419048 | 22.90940 | 184776.747 | 0.74 |
|
||
| ^3Ag | 2 | 0.8722607 | 23.73542 | 191439.086 | 98.47 |
|
||
| ^3Ag | 3 | 0.9604436 | 26.13500 | 210793.011 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5412576 | 14.72837 | 118792.319 | 84.42 |
|
||
| ^1B3u | 2 | 0.8586961 | 23.36631 | 188462.014 | 8.85 |
|
||
| ^1B3u | 3 | 0.9272741 | 25.23241 | 203513.146 | 2.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4489143 | 12.21558 | 98525.290 | 97.89 |
|
||
| ^3B3u | 2 | 0.7833819 | 21.31691 | 171932.453 | 2.74 |
|
||
| ^3B3u | 3 | 0.8471692 | 23.05265 | 185932.149 | 3.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5412576 | 14.72837 | 118792.319 | 84.42 |
|
||
| ^1B2u | 2 | 0.8586961 | 23.36631 | 188462.014 | 8.85 |
|
||
| ^1B2u | 3 | 0.9272741 | 25.23241 | 203513.146 | 2.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4489143 | 12.21558 | 98525.290 | 97.89 |
|
||
| ^3B2u | 2 | 0.7833819 | 21.31691 | 171932.453 | 2.74 |
|
||
| ^3B2u | 3 | 0.8471692 | 23.05265 | 185932.149 | 3.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8007970 | 21.79079 | 175754.619 | 0.24 |
|
||
| ^1B1g | 2 | 0.9818735 | 26.71814 | 215496.316 | 1.97 |
|
||
| ^1B1g | 3 | 0.9904221 | 26.95076 | 217372.522 | 18.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7693836 | 20.93599 | 168860.183 | 0.00 |
|
||
| ^3B1g | 2 | 0.8419071 | 22.90946 | 184777.245 | 0.75 |
|
||
| ^3B1g | 3 | 0.8924494 | 24.28478 | 195870.008 | 2.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4663290 | 12.68946 | 102347.378 | 96.48 |
|
||
| ^1B1u | 2 | 0.6702464 | 18.23833 | 147102.071 | 96.59 |
|
||
| ^1B1u | 3 | 0.8450395 | 22.99469 | 185464.733 | 92.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3656110 | 9.94878 | 80242.329 | 99.48 |
|
||
| ^3B1u | 2 | 0.4129029 | 11.23566 | 90621.716 | 99.46 |
|
||
| ^3B1u | 3 | 0.7894741 | 21.48268 | 173269.537 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4062605 | 11.05491 | 89163.864 | 93.30 |
|
||
| ^1B2g | 2 | 0.9224589 | 25.10138 | 202456.326 | 83.82 |
|
||
| ^1B2g | 3 | 0.9547143 | 25.97910 | 209535.561 | 33.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3504752 | 9.53692 | 76920.414 | 98.65 |
|
||
| ^3B2g | 2 | 0.8866860 | 24.12795 | 194605.088 | 43.65 |
|
||
| ^3B2g | 3 | 0.9028720 | 24.56840 | 198157.489 | 92.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4062605 | 11.05491 | 89163.864 | 93.30 |
|
||
| ^1B3g | 2 | 0.9224589 | 25.10138 | 202456.326 | 83.82 |
|
||
| ^1B3g | 3 | 0.9547143 | 25.97910 | 209535.561 | 33.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3504752 | 9.53692 | 76920.414 | 98.65 |
|
||
| ^3B3g | 2 | 0.8866860 | 24.12795 | 194605.088 | 43.65 |
|
||
| ^3B3g | 3 | 0.9028720 | 24.56840 | 198157.489 | 92.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4538079 | 12.34874 | 99599.325 | 98.00 |
|
||
| ^1Au | 2 | 0.4663289 | 12.68945 | 102347.363 | 96.48 |
|
||
| ^1Au | 3 | 1.0047603 | 27.34092 | 220519.405 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4128962 | 11.23548 | 90620.232 | 99.46 |
|
||
| ^3Au | 2 | 0.4433900 | 12.06526 | 97312.866 | 98.97 |
|
||
| ^3Au | 3 | 0.8442242 | 22.97251 | 185285.793 | 1.19 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4099443983
|
||
2 ^1Ag -108.3999124449
|
||
3 ^1Ag -108.2887076885
|
||
1 ^3Ag -108.3953621373
|
||
2 ^3Ag -108.3650062885
|
||
3 ^3Ag -108.2768233190
|
||
1 ^1B3u -108.6960093193
|
||
2 ^1B3u -108.3785708279
|
||
3 ^1B3u -108.3099928225
|
||
1 ^3B3u -108.7883526954
|
||
2 ^3B3u -108.4538850478
|
||
3 ^3B3u -108.3900977402
|
||
1 ^1B2u -108.6960093193
|
||
2 ^1B2u -108.3785708279
|
||
3 ^1B2u -108.3099928225
|
||
1 ^3B2u -108.7883526954
|
||
2 ^3B2u -108.4538850478
|
||
3 ^3B2u -108.3900977402
|
||
1 ^1B1g -108.4364699804
|
||
2 ^1B1g -108.2553934838
|
||
3 ^1B1g -108.2468448592
|
||
1 ^3B1g -108.4678833417
|
||
2 ^3B1g -108.3953598699
|
||
3 ^3B1g -108.3448175205
|
||
1 ^1B1u -108.7709379836
|
||
2 ^1B1u -108.5670205965
|
||
3 ^1B1u -108.3922274435
|
||
1 ^3B1u -108.8716559986
|
||
2 ^3B1u -108.8243640282
|
||
3 ^3B1u -108.4477928467
|
||
1 ^1B2g -108.8310064947
|
||
2 ^1B2g -108.3148080505
|
||
3 ^1B2g -108.2825526788
|
||
1 ^3B2g -108.8867917545
|
||
2 ^3B2g -108.3505809230
|
||
3 ^3B2g -108.3343949915
|
||
1 ^1B3g -108.8310064947
|
||
2 ^1B3g -108.3148080505
|
||
3 ^1B3g -108.2825526788
|
||
1 ^3B3g -108.8867917545
|
||
2 ^3B3g -108.3505809230
|
||
3 ^3B3g -108.3343949915
|
||
1 ^1Au -108.7834590338
|
||
2 ^1Au -108.7709380520
|
||
3 ^1Au -108.2325066036
|
||
1 ^3Au -108.8243707919
|
||
2 ^3Au -108.7938769076
|
||
3 ^3Au -108.3930427553
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1336.232 262.889
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:11:54 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 22 minutes 16 seconds
|
||
Total wall time used in DALTON: 4 minutes 23 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:11:54 2019
|
||
Host name : nazare020.cluster
|