15216 lines
598 KiB
Plaintext
15216 lines
598 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 10:01:27 2019
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Host name : nazare073.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/F2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-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=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.200
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.10000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 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
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.164190 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.164190
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 12.874629 0.000000 1.000000 0.000000
|
||
IC 12.874629 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 39253.87 MHz ( 1.309368 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 36.818181818182 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F 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: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.391465 -1.938391 -0.768459
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.840192
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.840192
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.392756 -1.391026 -0.488304
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.619808
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.619808
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:27 2019
|
||
Host name : nazare073.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 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 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -198.430936762 2.69D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999909
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.635677476 5.05D-01 -2.05D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.992935
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.646174122 1.33D-01 -1.05D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997284
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.647034322 3.40D-02 -8.60D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995835
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.647094994 4.39D-03 -6.07D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996089
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.647096073 4.82D-04 -1.08D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996064
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.647096090 4.24D-05 -1.64D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996065
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.647096090 3.39D-06 -1.23D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996065
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.647096090 4.01D-07 -6.82D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.647096089773 4.01D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.39998202 -1.95645832 -0.84776410 1.47783323 1.58620492
|
||
3.77334203 3.77585457 7.48440628
|
||
|
||
2 B3u -0.88426175 1.34770902 3.35209363
|
||
|
||
3 B2u -0.88426175 1.34770902 3.35209363
|
||
|
||
4 B1g 3.77334203
|
||
|
||
5 B1u -26.39946987 -1.41544373 0.37535507 1.30402431 2.29699818
|
||
4.00170297 5.50063200 8.27545085
|
||
|
||
6 B2g -0.59633372 1.49138246 4.62871595
|
||
|
||
7 B3g -0.59633372 1.49138246 4.62871595
|
||
|
||
8 Au 4.00170297
|
||
|
||
E(LUMO) : 0.37535507 au (symmetry 5)
|
||
- E(HOMO) : -0.59633372 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.97168879 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.024 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.647096089773
|
||
@ Nuclear repulsion: 36.818181818182
|
||
@ Electronic energy: -235.465277907955
|
||
|
||
@ Final gradient norm: 0.000000400680
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:27 2019
|
||
Host name : nazare073.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 F :s 0.7075 -0.0020 -0.0043 -0.2368 -0.3023 0.0000 0.1221
|
||
2 F :s 0.0031 0.6425 0.2098 -1.0790 -1.2470 0.0000 0.6385
|
||
3 F :s -0.0008 -0.0752 0.1280 1.4745 1.4222 0.0000 -0.4802
|
||
4 F :pz -0.0016 -0.1955 0.6715 -0.6939 0.5790 -0.0000 -0.4216
|
||
5 F :pz 0.0012 0.0479 -0.0515 0.9159 -0.7718 -0.0000 0.4037
|
||
6 F :dxx -0.0005 -0.0029 0.0034 -0.0687 -0.0430 -0.3503 0.1704
|
||
7 F :dyy -0.0005 -0.0029 0.0034 -0.0687 -0.0430 0.3503 0.1704
|
||
8 F :dzz -0.0007 0.0174 -0.0258 -0.0423 -0.1717 -0.0000 -0.3738
|
||
|
||
Orbital 8
|
||
1 F :s 0.3649
|
||
2 F :s 2.7729
|
||
3 F :s -0.8586
|
||
4 F :pz 0.0223
|
||
5 F :pz -0.0557
|
||
6 F :dxx -0.5963
|
||
7 F :dyy -0.5963
|
||
8 F :dzz -0.4877
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6744 -0.9596 0.0442
|
||
2 F :px -0.0286 1.0666 0.0342
|
||
3 F :dxz -0.0233 0.0136 0.6675
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6744 -0.9596 0.0442
|
||
2 F :py -0.0286 1.0666 0.0342
|
||
3 F :dyz -0.0233 0.0136 0.6675
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7005
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7075 0.0018 0.0057 0.0091 0.5697 0.0000 0.2170
|
||
2 F :s 0.0027 0.7208 -0.3276 0.1615 2.2060 0.0000 0.5878
|
||
3 F :s -0.0020 0.0574 -0.5667 0.6245 -4.2781 -0.0000 -1.9904
|
||
4 F :pz -0.0013 0.1482 0.7008 0.9260 -0.1087 0.0000 0.2098
|
||
5 F :pz 0.0017 -0.0395 0.5439 -1.7145 1.4585 0.0000 0.8969
|
||
6 F :dxx -0.0004 0.0012 -0.0014 0.0003 0.0915 0.3569 0.3154
|
||
7 F :dyy -0.0004 0.0012 -0.0014 0.0003 0.0915 -0.3569 0.3154
|
||
8 F :dzz -0.0004 -0.0057 0.0118 0.0392 0.1215 0.0000 -0.4773
|
||
|
||
Orbital 8
|
||
1 F :s 0.3074
|
||
2 F :s 2.6262
|
||
3 F :s 0.1191
|
||
4 F :pz 0.1093
|
||
5 F :pz -0.5045
|
||
6 F :dxx -0.6032
|
||
7 F :dyy -0.6032
|
||
8 F :dzz -0.6620
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7597 -0.9079 0.0622
|
||
2 F :px 0.0340 1.4157 -0.2417
|
||
3 F :dxz 0.0012 0.0215 0.7707
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7597 -0.9079 0.0622
|
||
2 F :py 0.0340 1.4157 -0.2417
|
||
3 F :dyz 0.0012 0.0215 0.7707
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7139
|
||
|
||
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 10:01:27 2019
|
||
Host name : nazare073.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 -26.4000
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3995
|
||
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 : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.0183680149547172
|
||
Iter. 1: Coupled cluster CC2 energy : -199.0183606762204533
|
||
Iter. 2: Coupled cluster CC2 energy : -199.0204044702594786
|
||
Iter. 3: Coupled cluster CC2 energy : -199.0205676995030046
|
||
Iter. 4: Coupled cluster CC2 energy : -199.0205630460238524
|
||
Iter. 5: Coupled cluster CC2 energy : -199.0205623425026999
|
||
Iter. 6: Coupled cluster CC2 energy : -199.0205629847047533
|
||
Iter. 7: Coupled cluster CC2 energy : -199.0205629694530671
|
||
Iter. 8: Coupled cluster CC2 energy : -199.0205629671105214
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.020562967111
|
||
Final 2-norm of the CC vector function: 5.79846127D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6470960898
|
||
|
||
Total MP2 energy: -199.0183680150
|
||
|
||
Total CC2 energy: -199.0205629671
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.619
|
||
Start vector guessed from diagonal
|
||
... selected element no.415
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1859354147 32.2709442169
|
||
2 1.5365923382 41.8128044879
|
||
3 1.6103070768 43.8186845641
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.834627552436672
|
||
@@ 1 2 -197.483970628944519
|
||
@@ 1 3 -197.410255890264864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3691 %
|
||
|
||
Double Excitation Contribution : 4.6309 %
|
||
|
||
||T1||/||T2|| : 4.5381
|
||
|
||
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 | | 0.966625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.059254 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.110447 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.046648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195314
|
||
|
||
Printed all double excitations greater than 0.043039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.8128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9653 %
|
||
|
||
Double Excitation Contribution : 2.0347 %
|
||
|
||
||T1||/||T2|| : 6.9387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.677919 |
|
||
| 7 7 | 1 1 | 23 | | -0.677919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.044417 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.044417 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.033833 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.033833 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.030098 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.030098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.197955
|
||
|
||
Printed all double excitations greater than 0.028529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.8187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3693 %
|
||
|
||
Double Excitation Contribution : 5.6307 %
|
||
|
||
||T1||/||T2|| : 4.0939
|
||
|
||
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 | | 0.381348 |
|
||
| 3 3 | 1 1 | 13 | | 0.381348 |
|
||
| 6 6 | 1 1 | 21 | | -0.565738 |
|
||
| 7 7 | 1 1 | 23 | | -0.565738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.072802 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.072802 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.085309 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.085309 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.076965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.194288
|
||
|
||
Printed all double excitations greater than 0.047458
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0875092612 29.5926323385
|
||
2 1.3978796202 38.0382394236
|
||
3 1.4731105563 40.0853773300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.933053705905991
|
||
@@ 1 2 -197.622683346946303
|
||
@@ 1 3 -197.547452410856181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2132 % / 0.6736 %
|
||
|
||
||T1||/||T2|| : 10.5723
|
||
|
||
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 | | 0.978268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.031181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7407 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0976 % / 0.1617 %
|
||
|
||
||T1||/||T2|| : 19.6124
|
||
|
||
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 | | 0.372002 |
|
||
| 3 3 | 1 1 | 13 | | 0.372002 |
|
||
| 6 6 | 1 1 | 21 | | 0.577867 |
|
||
| 7 7 | 1 1 | 23 | | 0.577867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011233 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.011286 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011233 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.011286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199741
|
||
|
||
|
||
Printed all double excitations greater than 0.010184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1293 % / 0.2761 %
|
||
|
||
||T1||/||T2|| : 15.6732
|
||
|
||
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 | | 0.317800 |
|
||
| 3 3 | 1 1 | 13 | | -0.317800 |
|
||
| 6 6 | 1 1 | 21 | | 0.629964 |
|
||
| 7 7 | 1 1 | 23 | | -0.629964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.014983 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.015446 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.014983 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.015446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9983
|
||
|
||
|
||
Printed all single excitations greater than 0.199594
|
||
|
||
|
||
Printed all double excitations greater than 0.012735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
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 0.3751148758 10.2073950072
|
||
2 1.3166589077 35.8281114110
|
||
3 1.6972429173 46.1843291199
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.645448091348442
|
||
@@ 2 2 -197.703904059406938
|
||
@@ 2 3 -197.323320049825469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5199 %
|
||
|
||
Double Excitation Contribution : 2.4801 %
|
||
|
||
||T1||/||T2|| : 6.2707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.979029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.040728 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.039444 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.038706 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.080128 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.037282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197504
|
||
|
||
Printed all double excitations greater than 0.031496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1601 %
|
||
|
||
Double Excitation Contribution : 3.8399 %
|
||
|
||
||T1||/||T2|| : 5.0043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.967582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.041036 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.048216 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.043311 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.067037 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.040308 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.075062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.196123
|
||
|
||
Printed all double excitations greater than 0.039191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8075 %
|
||
|
||
Double Excitation Contribution : 2.1925 %
|
||
|
||
||T1||/||T2|| : 6.6791
|
||
|
||
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 | | 0.986720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 2 4 1 1 | 15 4 | 737 | 0.029886 |
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.064839 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.062010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.197795
|
||
|
||
Printed all double excitations greater than 0.029614
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
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 0.3116247616 8.4797411173
|
||
2 1.2887826587 35.0695600887
|
||
3 1.6712789494 45.4778136138
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.708938205508304
|
||
@@ 2 2 -197.731780308423765
|
||
@@ 2 3 -197.349284017724273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2063 % / 0.5551 %
|
||
|
||
||T1||/||T2|| : 11.4171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.986191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.018612 |
|
||
| 7 4 6 2 | 1 1 1 1 | 8 5 | (+) 508 | 0.017774 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024953 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.018948 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.035773 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | -0.017975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3945 % / 0.8450 %
|
||
|
||
||T1||/||T2|| : 8.9260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.970027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.035040 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.031916 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.034565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2193 % / 0.5123 %
|
||
|
||
||T1||/||T2|| : 11.6480
|
||
|
||
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 | | 0.965791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.021216 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.018678 |
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.025983 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.026110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.199267
|
||
|
||
|
||
Printed all double excitations greater than 0.017107
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
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 0.3751148758 10.2073950072
|
||
2 1.3166589077 35.8281114110
|
||
3 1.6972429173 46.1843291199
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.645448091348442
|
||
@@ 3 2 -197.703904059406938
|
||
@@ 3 3 -197.323320049825497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5199 %
|
||
|
||
Double Excitation Contribution : 2.4801 %
|
||
|
||
||T1||/||T2|| : 6.2707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.979029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.040728 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.038706 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.080128 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.037282 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.039444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197504
|
||
|
||
Printed all double excitations greater than 0.031496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1601 %
|
||
|
||
Double Excitation Contribution : 3.8399 %
|
||
|
||
||T1||/||T2|| : 5.0043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.967582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.043311 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.048216 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.041036 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.040308 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.067037 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.075062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.196123
|
||
|
||
Printed all double excitations greater than 0.039191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8075 %
|
||
|
||
Double Excitation Contribution : 2.1925 %
|
||
|
||
||T1||/||T2|| : 6.6791
|
||
|
||
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 | | 0.986720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.064839 |
|
||
| 1 5 7 1 | 3 4 1 1 | 17 4 | 739 | 0.029886 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.062010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.197795
|
||
|
||
Printed all double excitations greater than 0.029614
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
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 0.3116247616 8.4797411173
|
||
2 1.2887826587 35.0695600887
|
||
3 1.6712789494 45.4778136138
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.708938205508304
|
||
@@ 3 2 -197.731780308423765
|
||
@@ 3 3 -197.349284017724273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2063 % / 0.5551 %
|
||
|
||
||T1||/||T2|| : 11.4171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.986191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.018612 |
|
||
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 545 | 0.017774 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.018948 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.035773 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | -0.017975 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3945 % / 0.8450 %
|
||
|
||
||T1||/||T2|| : 8.9260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.970027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.035040 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.031916 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.034565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2193 % / 0.5123 %
|
||
|
||
||T1||/||T2|| : 11.6480
|
||
|
||
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 | | 0.965791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.021216 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.018678 |
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.025983 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.026110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.199267
|
||
|
||
|
||
Printed all double excitations greater than 0.017107
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.271
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.5247149004 41.4896029649
|
||
2 1.5365921895 41.8128004413
|
||
3 1.6545365505 45.0222297658
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.495848066730531
|
||
@@ 4 2 -197.483970777654520
|
||
@@ 4 3 -197.366026416585498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3081 %
|
||
|
||
Double Excitation Contribution : 1.6919 %
|
||
|
||
||T1||/||T2|| : 7.6227
|
||
|
||
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 | | 0.223072 |
|
||
| 3 2 | 1 1 | 3 | | -0.223072 |
|
||
| 6 7 | 1 1 | 10 | | 0.664646 |
|
||
| 7 6 | 1 1 | 8 | | -0.664646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.040140 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.040140 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.027566 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.027566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.198301
|
||
|
||
Printed all double excitations greater than 0.026015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.8128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6490 %
|
||
|
||
Double Excitation Contribution : 2.3510 %
|
||
|
||
||T1||/||T2|| : 6.4448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.676825 |
|
||
| 7 6 | 1 1 | 8 | | 0.676825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.055548 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.044346 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.044346 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.033784 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.033784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.197635
|
||
|
||
Printed all double excitations greater than 0.030666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.0222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7789 %
|
||
|
||
Double Excitation Contribution : 5.2211 %
|
||
|
||
||T1||/||T2|| : 4.2607
|
||
|
||
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 | | -0.659798 |
|
||
| 3 2 | 1 1 | 3 | | 0.659798 |
|
||
| 6 7 | 1 1 | 10 | | 0.196305 |
|
||
| 7 6 | 1 1 | 8 | | -0.196305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.059006 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.059006 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.089300 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.089300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.194709
|
||
|
||
Printed all double excitations greater than 0.045699
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4731111105 40.0853924118
|
||
2 1.5250207458 41.4979254415
|
||
3 1.6393875281 44.6100038962
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.547451856608916
|
||
@@ 4 2 -197.495542221332585
|
||
@@ 4 3 -197.381175439007677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1293 % / 0.2761 %
|
||
|
||
||T1||/||T2|| : 15.6734
|
||
|
||
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 | | 0.317799 |
|
||
| 3 2 | 1 1 | 3 | | 0.317799 |
|
||
| 6 7 | 1 1 | 10 | | 0.629964 |
|
||
| 7 6 | 1 1 | 8 | | 0.629964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.014983 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015445 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.014983 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.015445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9983
|
||
|
||
|
||
Printed all single excitations greater than 0.199594
|
||
|
||
|
||
Printed all double excitations greater than 0.012735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2263 % / 0.5071 %
|
||
|
||
||T1||/||T2|| : 11.6339
|
||
|
||
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 | | -0.223063 |
|
||
| 3 2 | 1 1 | 3 | | 0.223063 |
|
||
| 6 7 | 1 1 | 10 | | -0.668242 |
|
||
| 7 6 | 1 1 | 8 | | 0.668242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.026664 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.019525 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.020223 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.019525 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.020223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199265
|
||
|
||
|
||
Printed all double excitations greater than 0.017128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.6100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5876 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9480 % / 1.4644 %
|
||
|
||
||T1||/||T2|| : 6.3602
|
||
|
||
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 | | -0.631117 |
|
||
| 3 2 | 1 1 | 3 | | -0.631117 |
|
||
| 6 7 | 1 1 | 10 | | 0.299249 |
|
||
| 7 6 | 1 1 | 8 | | 0.299249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.043797 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.043797 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.031105 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.032746 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.031105 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.032746 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.046816 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.046816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.197573
|
||
|
||
|
||
Printed all double excitations greater than 0.031064
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8196225777 22.3030648690
|
||
2 1.3788543742 37.5205361446
|
||
3 1.4725665639 40.0705745440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.200940389407037
|
||
@@ 5 2 -197.641708592958139
|
||
@@ 5 3 -197.547996403248874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4386 %
|
||
|
||
Double Excitation Contribution : 2.5614 %
|
||
|
||
||T1||/||T2|| : 6.1678
|
||
|
||
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 | | 0.957289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.092717 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.043577 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.034607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.197422
|
||
|
||
Printed all double excitations greater than 0.032008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4714 %
|
||
|
||
Double Excitation Contribution : 2.5286 %
|
||
|
||
||T1||/||T2|| : 6.2087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.695321 |
|
||
| 3 7 | 1 1 | 24 | | 0.695321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.052188 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.052188 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.039290 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.039290 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.044221 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.044221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.197455
|
||
|
||
Printed all double excitations greater than 0.031803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9052 %
|
||
|
||
Double Excitation Contribution : 4.0948 %
|
||
|
||
||T1||/||T2|| : 4.8395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.580931 |
|
||
| 3 7 | 1 1 | 24 | | 0.580931 |
|
||
| 5 1 | 1 1 | 1 | | -0.333193 |
|
||
| 5 1 | 2 2 | 8 | | 0.375465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.064442 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.064442 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.054445 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.042488 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042030 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.195862
|
||
|
||
Printed all double excitations greater than 0.040471
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5829551467 15.8630164739
|
||
2 1.2642647040 34.4023926041
|
||
3 1.3305286147 36.2055253382
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.437607820417014
|
||
@@ 5 2 -197.756298263092560
|
||
@@ 5 3 -197.690034352364989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1262 % / 0.3206 %
|
||
|
||
||T1||/||T2|| : 14.9278
|
||
|
||
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 | | 0.984662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.013870 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199553
|
||
|
||
|
||
Printed all double excitations greater than 0.013368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2300 % / 0.3658 %
|
||
|
||
||T1||/||T2|| : 12.9157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.666642 |
|
||
| 3 7 | 1 1 | 24 | | 0.666642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.022383 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.022383 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.018401 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.018401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
|
||
Printed all single excitations greater than 0.199403
|
||
|
||
|
||
Printed all double excitations greater than 0.015439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3030 % / 0.5119 %
|
||
|
||
||T1||/||T2|| : 11.0328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.694584 |
|
||
| 3 7 | 1 1 | 24 | | -0.694584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.023904 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.023904 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.022950 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.022950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199183
|
||
|
||
|
||
Printed all double excitations greater than 0.018054
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6381148819 17.3639892221
|
||
2 1.4948549230 40.6770716475
|
||
3 1.5766240863 42.9021237658
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.382448085185928
|
||
@@ 6 2 -197.525708044125764
|
||
@@ 6 3 -197.443938880854830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4001 %
|
||
|
||
Double Excitation Contribution : 3.5999 %
|
||
|
||
||T1||/||T2|| : 5.1748
|
||
|
||
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 | 5 | | 0.973735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.053687 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.112265 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.046071 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056403 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.048390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.196367
|
||
|
||
Printed all double excitations greater than 0.037947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7191 %
|
||
|
||
Double Excitation Contribution : 2.2809 %
|
||
|
||
||T1||/||T2|| : 6.5454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.879969 |
|
||
| 5 2 | 2 1 | 6 | | -0.411402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.055658 |
|
||
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.036412 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.030375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.197706
|
||
|
||
Printed all double excitations greater than 0.030205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.9021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7170 %
|
||
|
||
Double Excitation Contribution : 3.2830 %
|
||
|
||
||T1||/||T2|| : 5.4277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.249992 |
|
||
| 1 6 | 2 1 | 15 | | 0.939348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.050203 |
|
||
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.069601 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.052791 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.043322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196690
|
||
|
||
Printed all double excitations greater than 0.036238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5868139492 15.9680198311
|
||
2 1.4435991825 39.2823320013
|
||
3 1.5550225964 42.3143173263
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.433749017923475
|
||
@@ 6 2 -197.576963784571262
|
||
@@ 6 3 -197.465540370692793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2223 % / 0.7196 %
|
||
|
||
||T1||/||T2|| : 10.2547
|
||
|
||
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 | 5 | | 0.985429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.046709 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.021868 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027706 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.023559 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.021752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.019411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1887 % / 0.4497 %
|
||
|
||
||T1||/||T2|| : 12.4756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.879510 |
|
||
| 5 2 | 2 1 | 6 | | -0.449282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.022073 |
|
||
| 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.016053 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.023092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.015980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.3143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3519 % / 0.7439 %
|
||
|
||
||T1||/||T2|| : 9.5004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.957683 |
|
||
| 5 2 | 2 1 | 6 | | 0.217037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.030437 |
|
||
| 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.034071 |
|
||
| 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.035121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198901
|
||
|
||
|
||
Printed all double excitations greater than 0.020936
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6381148819 17.3639892221
|
||
2 1.4948549230 40.6770716475
|
||
3 1.5766240863 42.9021237658
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.382448085185928
|
||
@@ 7 2 -197.525708044125764
|
||
@@ 7 3 -197.443938880854830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4001 %
|
||
|
||
Double Excitation Contribution : 3.5999 %
|
||
|
||
||T1||/||T2|| : 5.1748
|
||
|
||
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 | 6 | | 0.973735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.053687 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.112265 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.046071 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056403 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.048390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.196367
|
||
|
||
Printed all double excitations greater than 0.037947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7191 %
|
||
|
||
Double Excitation Contribution : 2.2809 %
|
||
|
||
||T1||/||T2|| : 6.5454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.879969 |
|
||
| 5 3 | 2 1 | 7 | | -0.411402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.036412 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.055658 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.030375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.197706
|
||
|
||
Printed all double excitations greater than 0.030205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.9021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7170 %
|
||
|
||
Double Excitation Contribution : 3.2830 %
|
||
|
||
||T1||/||T2|| : 5.4277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.249992 |
|
||
| 1 7 | 2 1 | 16 | | 0.939348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.069601 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.050203 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.043322 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.052791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196690
|
||
|
||
Printed all double excitations greater than 0.036238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5868139492 15.9680198311
|
||
2 1.4435991825 39.2823320013
|
||
3 1.5550225964 42.3143173263
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.433749017923475
|
||
@@ 7 2 -197.576963784571262
|
||
@@ 7 3 -197.465540370692793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2223 % / 0.7196 %
|
||
|
||
||T1||/||T2|| : 10.2547
|
||
|
||
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 | 6 | | 0.985429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.046709 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.021868 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027706 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.021752 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.023559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.019411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1887 % / 0.4497 %
|
||
|
||
||T1||/||T2|| : 12.4756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.879510 |
|
||
| 5 3 | 2 1 | 7 | | -0.449282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.016053 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.022073 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.023092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.015980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.3143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3519 % / 0.7439 %
|
||
|
||
||T1||/||T2|| : 9.5004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.957683 |
|
||
| 5 3 | 2 1 | 7 | | 0.217037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | 0.034071 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.030437 |
|
||
| 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.035121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198901
|
||
|
||
|
||
Printed all double excitations greater than 0.020936
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.755
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3714744284 37.3197176049
|
||
2 1.3788545772 37.5205416685
|
||
3 1.8073078448 49.1793481506
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.649088538725209
|
||
@@ 8 2 -197.641708389959291
|
||
@@ 8 3 -197.213255122308482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6187 %
|
||
|
||
Double Excitation Contribution : 2.3813 %
|
||
|
||
||T1||/||T2|| : 6.4027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.694683 |
|
||
| 3 6 | 1 1 | 8 | | 0.694683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.038064 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.051241 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.051241 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.038066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.197604
|
||
|
||
Printed all double excitations greater than 0.030863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4714 %
|
||
|
||
Double Excitation Contribution : 2.5286 %
|
||
|
||
||T1||/||T2|| : 6.2087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.695315 |
|
||
| 3 6 | 1 1 | 8 | | 0.695328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.039289 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.052185 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.052185 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.039291 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.032797 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.032796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.197455
|
||
|
||
Printed all double excitations greater than 0.031803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.1793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3249 %
|
||
|
||
Double Excitation Contribution : 4.6751 %
|
||
|
||
||T1||/||T2|| : 4.5155
|
||
|
||
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 | 5 | | 0.689197 |
|
||
| 7 2 | 1 1 | 3 | | -0.688769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.080441 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.056373 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.056414 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.080389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.195269
|
||
|
||
Printed all double excitations greater than 0.043244
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3305289293 36.2055338969
|
||
2 1.3719838541 37.3335797845
|
||
3 1.7846012772 48.5614710145
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.690034037839183
|
||
@@ 8 2 -197.648579112984777
|
||
@@ 8 3 -197.235961689945185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3030 % / 0.5119 %
|
||
|
||
||T1||/||T2|| : 11.0329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.694584 |
|
||
| 3 6 | 1 1 | 8 | | 0.694585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.023903 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.023903 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.022949 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.022949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199184
|
||
|
||
|
||
Printed all double excitations greater than 0.018054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3655 % / 0.6182 %
|
||
|
||
||T1||/||T2|| : 10.0323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.699679 |
|
||
| 3 6 | 1 1 | 8 | | -0.699677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.025823 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.025824 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.024792 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.024792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.5615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7750 % / 1.2577 %
|
||
|
||
||T1||/||T2|| : 6.9423
|
||
|
||
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 | 5 | | -0.694374 |
|
||
| 7 2 | 1 1 | 3 | | -0.694368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.038713 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.041664 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.030191 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.030193 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.038713 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.041663 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.028926 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197957
|
||
|
||
|
||
Printed all double excitations greater than 0.028515
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0205629671105214
|
||
Iter. 1: Coupled cluster CCSD energy : -199.0209815035721874
|
||
Iter. 2: Coupled cluster CCSD energy : -199.0261994842134072
|
||
Iter. 3: Coupled cluster CCSD energy : -199.0264052575043934
|
||
Iter. 4: Coupled cluster CCSD energy : -199.0264702449376557
|
||
Iter. 5: Coupled cluster CCSD energy : -199.0264635215706335
|
||
Iter. 6: Coupled cluster CCSD energy : -199.0264539801390811
|
||
Iter. 7: Coupled cluster CCSD energy : -199.0264535879483958
|
||
Iter. 8: Coupled cluster CCSD energy : -199.0264534355999047
|
||
Iter. 9: Coupled cluster CCSD energy : -199.0264534368991747
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.026453436899
|
||
Final 2-norm of the CC vector function: 8.84467289D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6470960898
|
||
|
||
Total RSTAR energy: -199.0205629671
|
||
|
||
Total CCSD energy: -199.0264534369
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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 0.8827845495 24.0217895517
|
||
2 0.8929768508 24.2991361779
|
||
3 1.1583342252 31.5198776456
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.143668887376435
|
||
@@ 1 2 -198.133476586093593
|
||
@@ 1 3 -197.868119211695642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3242 %
|
||
|
||
Double Excitation Contribution : 99.6758 %
|
||
|
||
||T1||/||T2|| : 0.0570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.037893 |
|
||
| 7 7 | 1 1 | 23 | | 0.037893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.648880 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.648880 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.223274 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.223274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.011387
|
||
|
||
Printed all double excitations greater than 0.199676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4859 %
|
||
|
||
Double Excitation Contribution : 95.5141 %
|
||
|
||
||T1||/||T2|| : 0.2167
|
||
|
||
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 | | -0.202147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.629885 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.629885 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.226886 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.226886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.042360
|
||
|
||
Printed all double excitations greater than 0.195463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3332 %
|
||
|
||
Double Excitation Contribution : 10.6668 %
|
||
|
||
||T1||/||T2|| : 2.8939
|
||
|
||
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 | | 0.935594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.212360 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.068210 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.100811 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.100811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.189032
|
||
|
||
Printed all double excitations greater than 0.065320
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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 1.0775258718 29.3209704925
|
||
2 1.3915500891 37.8660041213
|
||
3 1.4684524156 39.9586228738
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.948927565143691
|
||
@@ 1 2 -197.634903347821535
|
||
@@ 1 3 -197.558001021342307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1800 % / 0.9880 %
|
||
|
||
||T1||/||T2|| : 9.1987
|
||
|
||
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 | | 0.976800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.039068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0973 % / 0.2428 %
|
||
|
||
||T1||/||T2|| : 17.1162
|
||
|
||
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 | | 0.385797 |
|
||
| 3 3 | 1 1 | 13 | | 0.385797 |
|
||
| 6 6 | 1 1 | 21 | | 0.569051 |
|
||
| 7 7 | 1 1 | 23 | | 0.569051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012076 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199660
|
||
|
||
|
||
Printed all double excitations greater than 0.011665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0918 % / 0.3582 %
|
||
|
||
||T1||/||T2|| : 14.8726
|
||
|
||
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 | | 0.343820 |
|
||
| 3 3 | 1 1 | 13 | | -0.343820 |
|
||
| 6 6 | 1 1 | 21 | | 0.615969 |
|
||
| 7 7 | 1 1 | 23 | | -0.615969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015118 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.014887 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.014887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199549
|
||
|
||
|
||
Printed all double excitations greater than 0.013417
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.3731552404 10.1540706155
|
||
2 1.3098514713 35.6428716434
|
||
3 1.4735963484 40.0985964073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.653298196536809
|
||
@@ 2 2 -197.716601965602081
|
||
@@ 2 3 -197.552857088478703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6687 %
|
||
|
||
Double Excitation Contribution : 3.3313 %
|
||
|
||
||T1||/||T2|| : 5.3869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.974511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.051639 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.109371 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.037378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196640
|
||
|
||
Printed all double excitations greater than 0.036504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5042 %
|
||
|
||
Double Excitation Contribution : 6.4958 %
|
||
|
||
||T1||/||T2|| : 3.7940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.953332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.057514 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.085795 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.058432 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.082635 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.076115 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.055818 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.099028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.193395
|
||
|
||
Printed all double excitations greater than 0.050974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2365 %
|
||
|
||
Double Excitation Contribution : 96.7635 %
|
||
|
||
||T1||/||T2|| : 0.1829
|
||
|
||
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 | | 0.038648 |
|
||
| 2 1 | 1 2 | 3 | | -0.077000 |
|
||
| 5 6 | 1 1 | 13 | | 0.111044 |
|
||
| 5 6 | 2 1 | 14 | | -0.103899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.396829 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.876540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.035981
|
||
|
||
Printed all double excitations greater than 0.196737
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.3087686368 8.4020220075
|
||
2 1.2816790562 34.8762612331
|
||
3 1.4371316553 39.1063416316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.717684800117468
|
||
@@ 2 2 -197.744774380663813
|
||
@@ 2 3 -197.589321781639114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1610 % / 0.7369 %
|
||
|
||
||T1||/||T2|| : 10.5057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.985004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029522 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.044557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3103 % / 1.4087 %
|
||
|
||
||T1||/||T2|| : 7.5613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.965275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.032563 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.030933 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | -0.026444 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.038297 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.026635 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.029953 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.028444 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.046901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198274
|
||
|
||
|
||
Printed all double excitations greater than 0.026222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5405 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6422 % / 88.8174 %
|
||
|
||
||T1||/||T2|| : 0.3248
|
||
|
||
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 | | -0.099506 |
|
||
| 2 1 | 1 2 | 3 | | -0.169429 |
|
||
| 5 6 | 1 1 | 13 | | -0.137040 |
|
||
| 5 6 | 2 1 | 14 | | 0.171309 |
|
||
| 5 6 | 3 1 | 15 | | 0.069053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.372971 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.841517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.061775
|
||
|
||
|
||
Printed all double excitations greater than 0.190220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.3731552404 10.1540706155
|
||
2 1.3098514713 35.6428716434
|
||
3 1.4735963484 40.0985964073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.653298196536838
|
||
@@ 3 2 -197.716601965602081
|
||
@@ 3 3 -197.552857088478703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6687 %
|
||
|
||
Double Excitation Contribution : 3.3313 %
|
||
|
||
||T1||/||T2|| : 5.3869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.974511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.051639 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.109371 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.037378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196640
|
||
|
||
Printed all double excitations greater than 0.036504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5042 %
|
||
|
||
Double Excitation Contribution : 6.4958 %
|
||
|
||
||T1||/||T2|| : 3.7940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.953332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.082635 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.058432 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.085795 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.057514 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.055818 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.076115 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.099028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.193395
|
||
|
||
Printed all double excitations greater than 0.050974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2365 %
|
||
|
||
Double Excitation Contribution : 96.7635 %
|
||
|
||
||T1||/||T2|| : 0.1829
|
||
|
||
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 | | 0.038648 |
|
||
| 3 1 | 1 2 | 3 | | -0.077000 |
|
||
| 5 7 | 1 1 | 14 | | 0.111044 |
|
||
| 5 7 | 2 1 | 15 | | -0.103899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.396829 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.876540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.035981
|
||
|
||
Printed all double excitations greater than 0.196737
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.3087686368 8.4020220075
|
||
2 1.2816790562 34.8762612331
|
||
3 1.4371316553 39.1063416316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.717684800117468
|
||
@@ 3 2 -197.744774380663813
|
||
@@ 3 3 -197.589321781639114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1610 % / 0.7369 %
|
||
|
||
||T1||/||T2|| : 10.5057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.985004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.044557 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3103 % / 1.4087 %
|
||
|
||
||T1||/||T2|| : 7.5613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.965275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | -0.026444 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.038297 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.030933 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.032563 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.029953 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.028444 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.026635 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.046901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198274
|
||
|
||
|
||
Printed all double excitations greater than 0.026222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5405 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6422 % / 88.8174 %
|
||
|
||
||T1||/||T2|| : 0.3248
|
||
|
||
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 | | -0.099506 |
|
||
| 3 1 | 1 2 | 3 | | -0.169429 |
|
||
| 5 7 | 1 1 | 14 | | -0.137040 |
|
||
| 5 7 | 2 1 | 15 | | 0.171309 |
|
||
| 5 7 | 3 1 | 16 | | 0.069053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.372971 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.841517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.061775
|
||
|
||
|
||
Printed all double excitations greater than 0.190220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 0.8827847999 24.0217963661
|
||
2 1.5223747482 41.4259241861
|
||
3 1.5306548285 41.6512366310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.143668636951418
|
||
@@ 4 2 -197.504078688653323
|
||
@@ 4 3 -197.495798608404272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1667 %
|
||
|
||
Double Excitation Contribution : 99.8333 %
|
||
|
||
||T1||/||T2|| : 0.0409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.027178 |
|
||
| 7 6 | 1 1 | 8 | | -0.027178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.930859 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.320305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.008167
|
||
|
||
Printed all double excitations greater than 0.199833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2094 %
|
||
|
||
Double Excitation Contribution : 1.7906 %
|
||
|
||
||T1||/||T2|| : 7.4058
|
||
|
||
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 | | 0.265801 |
|
||
| 3 2 | 1 1 | 3 | | -0.265801 |
|
||
| 6 7 | 1 1 | 10 | | 0.648362 |
|
||
| 7 6 | 1 1 | 8 | | -0.648362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.036744 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.036744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.198201
|
||
|
||
Printed all double excitations greater than 0.026763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.6512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3173 %
|
||
|
||
Double Excitation Contribution : 11.6827 %
|
||
|
||
||T1||/||T2|| : 2.7495
|
||
|
||
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 | | 0.246469 |
|
||
| 3 2 | 1 1 | 3 | | 0.246469 |
|
||
| 6 7 | 1 1 | 10 | | 0.617080 |
|
||
| 7 6 | 1 1 | 8 | | 0.617080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.293379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.187955
|
||
|
||
Printed all double excitations greater than 0.068360
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 0.8572101893 23.3258758106
|
||
2 1.4684540146 39.9586663849
|
||
3 1.4958093407 40.7030426743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.169243247568545
|
||
@@ 4 2 -197.557999422338781
|
||
@@ 4 3 -197.530644096210438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0914 % / 99.2494 %
|
||
|
||
||T1||/||T2|| : 0.0815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.054586 |
|
||
| 7 6 | 1 1 | 8 | | -0.054586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.943170 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.270028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.016238
|
||
|
||
|
||
Printed all double excitations greater than 0.199340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0918 % / 0.3581 %
|
||
|
||
||T1||/||T2|| : 14.8740
|
||
|
||
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 | | 0.343827 |
|
||
| 3 2 | 1 1 | 3 | | 0.343827 |
|
||
| 6 7 | 1 1 | 10 | | 0.615965 |
|
||
| 7 6 | 1 1 | 8 | | 0.615965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014882 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
|
||
Printed all single excitations greater than 0.199550
|
||
|
||
|
||
Printed all double excitations greater than 0.013416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.7277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0965 % / 31.1758 %
|
||
|
||
||T1||/||T2|| : 1.4825
|
||
|
||
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 | | -0.313246 |
|
||
| 3 2 | 1 1 | 3 | | 0.313246 |
|
||
| 6 7 | 1 1 | 10 | | -0.495266 |
|
||
| 7 6 | 1 1 | 8 | | 0.495266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.129210 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.523766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.165804
|
||
|
||
|
||
Printed all double excitations greater than 0.111843
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
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 0.8165612588 22.2197621447
|
||
2 1.3746111152 37.4050711955
|
||
3 1.4105145124 38.3820523301
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.209892178078178
|
||
@@ 5 2 -197.651842321680761
|
||
@@ 5 3 -197.615938924519213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3907 %
|
||
|
||
Double Excitation Contribution : 3.6093 %
|
||
|
||
||T1||/||T2|| : 5.1678
|
||
|
||
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 | | 0.950946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.122842 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.046502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.196358
|
||
|
||
Printed all double excitations greater than 0.037996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5578 %
|
||
|
||
Double Excitation Contribution : 9.4422 %
|
||
|
||
||T1||/||T2|| : 3.0969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.667723 |
|
||
| 3 7 | 1 1 | 24 | | 0.667723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.178053 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.178053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.190324
|
||
|
||
Printed all double excitations greater than 0.061456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.8413 %
|
||
|
||
Double Excitation Contribution : 58.1587 %
|
||
|
||
||T1||/||T2|| : 0.8482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.313372 |
|
||
| 3 7 | 1 1 | 24 | | 0.313372 |
|
||
| 5 1 | 1 1 | 1 | | -0.445628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.505680 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.505680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.129370
|
||
|
||
Printed all double excitations greater than 0.152524
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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 0.5764111122 15.6849442373
|
||
2 1.0137808402 27.5863799466
|
||
3 1.0172430114 27.6805904188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.450042324687644
|
||
@@ 5 2 -198.012672596728208
|
||
@@ 5 3 -198.009210425472446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 0.4220 %
|
||
|
||
||T1||/||T2|| : 13.6472
|
||
|
||
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 | | 0.983647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016660 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199465
|
||
|
||
|
||
Printed all double excitations greater than 0.014616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0949 % / 98.6870 %
|
||
|
||
||T1||/||T2|| : 0.1110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.071434 |
|
||
| 3 7 | 1 1 | 24 | | 0.071434 |
|
||
| 6 2 | 1 1 | 13 | | 0.025881 |
|
||
| 7 3 | 1 1 | 15 | | -0.025881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.693476 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.693476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.022073
|
||
|
||
|
||
Printed all double excitations greater than 0.198778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0921 % / 97.7992 %
|
||
|
||
||T1||/||T2|| : 0.1468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.085710 |
|
||
| 3 7 | 1 1 | 24 | | -0.085710 |
|
||
| 5 1 | 1 1 | 1 | | -0.060840 |
|
||
| 5 1 | 1 2 | 7 | | -0.034035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.690152 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.690152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.029043
|
||
|
||
|
||
Printed all double excitations greater than 0.197880
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.6241443078 16.9838305618
|
||
2 1.2668299350 34.4721960890
|
||
3 1.4851603063 40.4132677084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.402309129106953
|
||
@@ 6 2 -197.759623501933760
|
||
@@ 6 3 -197.541293130589537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8869 %
|
||
|
||
Double Excitation Contribution : 7.1131 %
|
||
|
||
||T1||/||T2|| : 3.6137
|
||
|
||
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 | 5 | | 0.955437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.078052 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.201219 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.063382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.192756
|
||
|
||
Printed all double excitations greater than 0.053341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5519 %
|
||
|
||
Double Excitation Contribution : 94.4481 %
|
||
|
||
||T1||/||T2|| : 0.2425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.055380 |
|
||
| 1 6 | 2 1 | 15 | | 0.070200 |
|
||
| 5 2 | 1 1 | 5 | | 0.200129 |
|
||
| 5 2 | 2 1 | 6 | | 0.072204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.930732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.047125
|
||
|
||
Printed all double excitations greater than 0.194369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.4133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5470 %
|
||
|
||
Double Excitation Contribution : 5.4530 %
|
||
|
||
||T1||/||T2|| : 4.1640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.864741 |
|
||
| 1 6 | 2 1 | 15 | | -0.220591 |
|
||
| 5 2 | 2 1 | 6 | | -0.382964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.072593 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.092069 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.049527 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.092128 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053436 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.056297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.194471
|
||
|
||
Printed all double excitations greater than 0.046703
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.5804863846 15.7958380394
|
||
2 1.1993337464 32.6355313699
|
||
3 1.4341369492 39.0248515356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.445967052322231
|
||
@@ 6 2 -197.827119690474774
|
||
@@ 6 3 -197.592316487652738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1526 % / 1.1983 %
|
||
|
||
||T1||/||T2|| : 8.5454
|
||
|
||
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 | 5 | | 0.982911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.076040 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.024375 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.030890 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.023505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198644
|
||
|
||
|
||
Printed all double excitations greater than 0.023246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.8102 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4917 % / 86.6980 %
|
||
|
||
||T1||/||T2|| : 0.3659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.088542 |
|
||
| 1 6 | 2 1 | 15 | | 0.158101 |
|
||
| 5 2 | 1 1 | 5 | | 0.261301 |
|
||
| 5 2 | 2 1 | 6 | | 0.091399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.895336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.068732
|
||
|
||
|
||
Printed all double excitations greater than 0.187819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1663 % / 0.8997 %
|
||
|
||
||T1||/||T2|| : 9.6334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.871136 |
|
||
| 5 2 | 2 1 | 6 | | -0.459666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.023460 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.035402 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.035034 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.021417 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.025977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020650
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.6241443078 16.9838305618
|
||
2 1.2668299350 34.4721960890
|
||
3 1.4851603063 40.4132677084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.402309129106953
|
||
@@ 7 2 -197.759623501933731
|
||
@@ 7 3 -197.541293130589537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8869 %
|
||
|
||
Double Excitation Contribution : 7.1131 %
|
||
|
||
||T1||/||T2|| : 3.6137
|
||
|
||
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 | 6 | | 0.955437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.078052 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.201219 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.063382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.192756
|
||
|
||
Printed all double excitations greater than 0.053341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5519 %
|
||
|
||
Double Excitation Contribution : 94.4481 %
|
||
|
||
||T1||/||T2|| : 0.2425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.055380 |
|
||
| 1 7 | 2 1 | 16 | | 0.070200 |
|
||
| 5 3 | 1 1 | 6 | | 0.200129 |
|
||
| 5 3 | 2 1 | 7 | | 0.072204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.930732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.047125
|
||
|
||
Printed all double excitations greater than 0.194369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.4133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5470 %
|
||
|
||
Double Excitation Contribution : 5.4530 %
|
||
|
||
||T1||/||T2|| : 4.1640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.864741 |
|
||
| 1 7 | 2 1 | 16 | | -0.220591 |
|
||
| 5 3 | 2 1 | 7 | | -0.382964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.072593 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.092069 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.049527 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.092128 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053436 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.056297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.194471
|
||
|
||
Printed all double excitations greater than 0.046703
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.5804863846 15.7958380394
|
||
2 1.1993337464 32.6355313699
|
||
3 1.4341369492 39.0248515356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.445967052322231
|
||
@@ 7 2 -197.827119690474774
|
||
@@ 7 3 -197.592316487652738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1526 % / 1.1983 %
|
||
|
||
||T1||/||T2|| : 8.5454
|
||
|
||
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 | 6 | | 0.982911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.076040 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.024375 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.030890 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.023505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198644
|
||
|
||
|
||
Printed all double excitations greater than 0.023246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.8102 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4917 % / 86.6980 %
|
||
|
||
||T1||/||T2|| : 0.3659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.088542 |
|
||
| 1 7 | 2 1 | 16 | | 0.158101 |
|
||
| 5 3 | 1 1 | 6 | | 0.261301 |
|
||
| 5 3 | 2 1 | 7 | | 0.091399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.895336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.068732
|
||
|
||
|
||
Printed all double excitations greater than 0.187819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1663 % / 0.8997 %
|
||
|
||
||T1||/||T2|| : 9.6334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.871136 |
|
||
| 5 3 | 2 1 | 7 | | -0.459666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.023460 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.035402 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.035034 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.021417 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.025977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020650
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 1.0089447411 27.4547829976
|
||
2 1.3738294140 37.3838000224
|
||
3 1.3746111150 37.4050711903
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.017508695765429
|
||
@@ 8 2 -197.652624022933963
|
||
@@ 8 3 -197.651842321871271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2779 %
|
||
|
||
Double Excitation Contribution : 99.7221 %
|
||
|
||
||T1||/||T2|| : 0.0528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.033484 |
|
||
| 3 6 | 1 1 | 8 | | -0.033484 |
|
||
| 6 3 | 1 1 | 5 | | -0.013850 |
|
||
| 7 2 | 1 1 | 3 | | 0.013850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.697095 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.010542
|
||
|
||
Printed all double excitations greater than 0.199722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3771 %
|
||
|
||
Double Excitation Contribution : 2.6229 %
|
||
|
||
||T1||/||T2|| : 6.0931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.691591 |
|
||
| 3 6 | 1 1 | 8 | | 0.691591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.036665 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.051462 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.051462 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.036665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.197360
|
||
|
||
Printed all double excitations greater than 0.032391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5578 %
|
||
|
||
Double Excitation Contribution : 9.4422 %
|
||
|
||
||T1||/||T2|| : 3.0969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.667723 |
|
||
| 3 6 | 1 1 | 8 | | 0.667723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.178053 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.178053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.190324
|
||
|
||
Printed all double excitations greater than 0.061456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 1.0137810616 27.5863859725
|
||
2 1.3314243265 36.2298988941
|
||
3 1.3380267123 36.4095589508
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.012672375281596
|
||
@@ 8 2 -197.695029110429545
|
||
@@ 8 3 -197.688426724628073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0949 % / 98.6870 %
|
||
|
||
||T1||/||T2|| : 0.1110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.071432 |
|
||
| 3 6 | 1 1 | 8 | | -0.071432 |
|
||
| 6 3 | 1 1 | 5 | | 0.025883 |
|
||
| 7 2 | 1 1 | 3 | | 0.025883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.693476 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.693476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.022073
|
||
|
||
|
||
Printed all double excitations greater than 0.198778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2226 % / 0.5983 %
|
||
|
||
||T1||/||T2|| : 10.9912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.691529 |
|
||
| 3 6 | 1 1 | 8 | | 0.691529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.024612 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.024612 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.020916 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.020916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.018122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.6139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2203 % / 33.1658 %
|
||
|
||
||T1||/||T2|| : 1.4125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.567453 |
|
||
| 3 6 | 1 1 | 8 | | -0.567453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.391972 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.391972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.163235
|
||
|
||
|
||
Printed all double excitations greater than 0.115561
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0264534368991747
|
||
Iter. 1: Coupled cluster CC3 energy : -199.0318812141458125
|
||
Iter. 2: Coupled cluster CC3 energy : -199.0317106732756542
|
||
Iter. 3: Coupled cluster CC3 energy : -199.0319111376308285
|
||
Iter. 4: Coupled cluster CC3 energy : -199.0319161898155471
|
||
Iter. 5: Coupled cluster CC3 energy : -199.0319102837778473
|
||
Iter. 6: Coupled cluster CC3 energy : -199.0319102958070232
|
||
Iter. 7: Coupled cluster CC3 energy : -199.0319104181426439
|
||
Iter. 8: Coupled cluster CC3 energy : -199.0319104169593629
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.031910416959
|
||
Final 2-norm of the CC vector function: 1.74574415D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6470960898
|
||
|
||
Total RSTAR energy: -199.0264534369
|
||
|
||
Total CC3 energy: -199.0319104170
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.158334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7517302360 20.4556202733
|
||
2 0.7714699212 20.9927644334
|
||
3 1.1399410530 31.0193739703
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.280180180984871
|
||
@@ 1 2 -198.260440495715272
|
||
@@ 1 3 -197.891969363944099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2191 %
|
||
|
||
Double Excitation Contribution : 99.7809 %
|
||
|
||
||T1||/||T2|| : 0.0469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.030680 |
|
||
| 6 6 | 2 1 | 22 | | -0.010739 |
|
||
| 7 7 | 1 1 | 23 | | 0.030680 |
|
||
| 7 7 | 2 1 | 24 | | 0.010739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.662503 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.662503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9380
|
||
|
||
Printed all single excitations greater than 0.009363
|
||
|
||
Printed all double excitations greater than 0.199781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3870 %
|
||
|
||
Double Excitation Contribution : 97.6130 %
|
||
|
||
||T1||/||T2|| : 0.1564
|
||
|
||
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 | | -0.145735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.645976 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.645976 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.201983 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.201983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.030900
|
||
|
||
Printed all double excitations greater than 0.197599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4927 %
|
||
|
||
Double Excitation Contribution : 15.5073 %
|
||
|
||
||T1||/||T2|| : 2.3342
|
||
|
||
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 | | 0.909192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.273173 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.081427 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.137074 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.137074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.183840
|
||
|
||
Printed all double excitations greater than 0.078759
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.139941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.752226 20.469100
|
||
2 0.771916 21.004902
|
||
3 1.140027 31.021709
|
||
|
||
Converged root to diff. -0.000086 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.891883557837190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2197 %
|
||
|
||
Double Excitation Contribution : 99.7803 %
|
||
|
||
||T1||/||T2|| : 0.0469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.030732 |
|
||
| 6 6 | 2 1 | 22 | | -0.010736 |
|
||
| 7 7 | 1 1 | 23 | | 0.030732 |
|
||
| 7 7 | 2 1 | 24 | | 0.010736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.662425 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.662425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.009375
|
||
|
||
Printed all double excitations greater than 0.199780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3905 %
|
||
|
||
Double Excitation Contribution : 97.6095 %
|
||
|
||
||T1||/||T2|| : 0.1565
|
||
|
||
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 | | -0.145839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.645905 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.645905 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.202170 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.202170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.030922
|
||
|
||
Printed all double excitations greater than 0.197595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5188 %
|
||
|
||
Double Excitation Contribution : 15.4812 %
|
||
|
||
||T1||/||T2|| : 2.3365
|
||
|
||
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 | | 0.909336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.272954 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.081391 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.136840 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.136840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.183868
|
||
|
||
Printed all double excitations greater than 0.078692
|
||
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= 0.771916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.761285 20.715608
|
||
2 0.780146 21.228840
|
||
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= 0.780146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.761095 20.710456
|
||
2 0.779973 21.224153
|
||
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= 0.779973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.761099 20.710561
|
||
2 0.779977 21.224247
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.251933659147198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2258 %
|
||
|
||
Double Excitation Contribution : 99.7742 %
|
||
|
||
||T1||/||T2|| : 0.0476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.031188 |
|
||
| 6 6 | 2 1 | 22 | | -0.010737 |
|
||
| 7 7 | 1 1 | 23 | | 0.031188 |
|
||
| 7 7 | 2 1 | 24 | | 0.010737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.661020 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.661020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9360
|
||
|
||
Printed all single excitations greater than 0.009503
|
||
|
||
Printed all double excitations greater than 0.199774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4582 %
|
||
|
||
Double Excitation Contribution : 97.5418 %
|
||
|
||
||T1||/||T2|| : 0.1587
|
||
|
||
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 | | -0.147916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.644575 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.644575 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.205523 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.205523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.031357
|
||
|
||
Printed all double excitations greater than 0.197527
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.761099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.761530 20.722281
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.761530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.761520 20.722022
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.270390092173386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2260 %
|
||
|
||
Double Excitation Contribution : 99.7740 %
|
||
|
||
||T1||/||T2|| : 0.0476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.031208 |
|
||
| 6 6 | 2 1 | 22 | | -0.010737 |
|
||
| 7 7 | 1 1 | 23 | | 0.031208 |
|
||
| 7 7 | 2 1 | 24 | | 0.010737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.660968 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.660968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.009508
|
||
|
||
Printed all double excitations greater than 0.199774
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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= 1.468452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0770186605 29.3071685714
|
||
2 1.3896913839 37.8154261810
|
||
3 1.4661781597 39.8967372238
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.954891756486262
|
||
@@ 1 2 -197.642219033043148
|
||
@@ 1 3 -197.565732257260947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1945 % / 1.1036 %
|
||
|
||
||T1||/||T2|| : 8.7196
|
||
|
||
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 | | 0.975938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1019 % / 0.2749 %
|
||
|
||
||T1||/||T2|| : 16.2602
|
||
|
||
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 | | 0.389982 |
|
||
| 3 3 | 1 1 | 13 | | 0.389982 |
|
||
| 6 6 | 1 1 | 21 | | 0.566289 |
|
||
| 7 7 | 1 1 | 23 | | 0.566289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.013199 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.013199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199623
|
||
|
||
|
||
Printed all double excitations greater than 0.012277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5074 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1029 % / 0.3897 %
|
||
|
||
||T1||/||T2|| : 14.2131
|
||
|
||
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 | | 0.351493 |
|
||
| 3 3 | 1 1 | 13 | | -0.351493 |
|
||
| 6 6 | 1 1 | 21 | | 0.611448 |
|
||
| 7 7 | 1 1 | 23 | | -0.611448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015216 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.016220 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.016220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
|
||
Printed all single excitations greater than 0.199507
|
||
|
||
|
||
Printed all double excitations greater than 0.014037
|
||
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= 1.466178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.077018 29.307155
|
||
2 1.389692 37.815444
|
||
3 1.466179 39.896750
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.565731787656233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1945 % / 1.1036 %
|
||
|
||
||T1||/||T2|| : 8.7196
|
||
|
||
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 | | 0.975938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1019 % / 0.2749 %
|
||
|
||
||T1||/||T2|| : 16.2602
|
||
|
||
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 | | 0.389982 |
|
||
| 3 3 | 1 1 | 13 | | 0.389982 |
|
||
| 6 6 | 1 1 | 21 | | 0.566289 |
|
||
| 7 7 | 1 1 | 23 | | 0.566289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.013199 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.013199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199623
|
||
|
||
|
||
Printed all double excitations greater than 0.012277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5074 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1029 % / 0.3897 %
|
||
|
||
||T1||/||T2|| : 14.2131
|
||
|
||
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 | | 0.351493 |
|
||
| 3 3 | 1 1 | 13 | | -0.351493 |
|
||
| 6 6 | 1 1 | 21 | | 0.611448 |
|
||
| 7 7 | 1 1 | 23 | | -0.611448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015216 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.016220 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.016220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
|
||
Printed all single excitations greater than 0.199507
|
||
|
||
|
||
Printed all double excitations greater than 0.014037
|
||
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= 1.389692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.077063 29.308386
|
||
2 1.389729 37.816438
|
||
|
||
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.642181836338295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1943 % / 1.1022 %
|
||
|
||
||T1||/||T2|| : 8.7254
|
||
|
||
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 | | 0.975946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1017 % / 0.2746 %
|
||
|
||
||T1||/||T2|| : 16.2698
|
||
|
||
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 | | 0.389942 |
|
||
| 3 3 | 1 1 | 13 | | 0.389942 |
|
||
| 6 6 | 1 1 | 21 | | 0.566313 |
|
||
| 7 7 | 1 1 | 23 | | 0.566313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.013183 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.013183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199623
|
||
|
||
|
||
Printed all double excitations greater than 0.012270
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.077063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.077228 29.312861
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.077228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.077228 29.312861
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.954682549054894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1935 % / 1.0953 %
|
||
|
||
||T1||/||T2|| : 8.7517
|
||
|
||
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 | | 0.976004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022705
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.473596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3720468515 10.1239098212
|
||
2 1.3071159269 35.5684336942
|
||
3 1.3540452015 36.8454442159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.659863565423677
|
||
@@ 2 2 -197.724794490045866
|
||
@@ 2 3 -197.677865215451618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1693 %
|
||
|
||
Double Excitation Contribution : 3.8307 %
|
||
|
||
||T1||/||T2|| : 5.0105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.971687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053541 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.124032 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.040718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196132
|
||
|
||
Printed all double excitations greater than 0.039145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1349 %
|
||
|
||
Double Excitation Contribution : 14.8651 %
|
||
|
||
||T1||/||T2|| : 2.3932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.909615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.094991 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.174473 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.246131 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.108661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.184537
|
||
|
||
Printed all double excitations greater than 0.077111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.8278 %
|
||
|
||
Double Excitation Contribution : 92.1722 %
|
||
|
||
||T1||/||T2|| : 0.2914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.130228 |
|
||
| 5 6 | 2 1 | 14 | | -0.238098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.360336 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.863715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.055956
|
||
|
||
Printed all double excitations greater than 0.192013
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.354045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372119 10.125886
|
||
2 1.307263 35.572449
|
||
3 1.356699 36.917646
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.356699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372118 10.125854
|
||
2 1.307262 35.572408
|
||
3 1.356641 36.916069
|
||
|
||
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.675269785627847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1822 %
|
||
|
||
Double Excitation Contribution : 3.8178 %
|
||
|
||
||T1||/||T2|| : 5.0193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.971763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053512 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.123671 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.040634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196145
|
||
|
||
Printed all double excitations greater than 0.039078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8900 %
|
||
|
||
Double Excitation Contribution : 14.1100 %
|
||
|
||
||T1||/||T2|| : 2.4672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.913600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.095061 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.169006 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.233875 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.108742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.185354
|
||
|
||
Printed all double excitations greater than 0.075126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4284 %
|
||
|
||
Double Excitation Contribution : 92.5716 %
|
||
|
||
||T1||/||T2|| : 0.2833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.129378 |
|
||
| 5 6 | 2 1 | 14 | | -0.229927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.363091 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.865046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.054510
|
||
|
||
Printed all double excitations greater than 0.192428
|
||
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= 1.307262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372147 10.126647
|
||
2 1.307314 35.573821
|
||
|
||
Converged root to diff. -0.000052 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.724596507717564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1873 %
|
||
|
||
Double Excitation Contribution : 3.8127 %
|
||
|
||
||T1||/||T2|| : 5.0228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.971793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053501 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.123526 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.040603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196150
|
||
|
||
Printed all double excitations greater than 0.039052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1715 %
|
||
|
||
Double Excitation Contribution : 13.8285 %
|
||
|
||
||T1||/||T2|| : 2.4963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.915079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.095042 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.166907 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.229168 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.108777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.185657
|
||
|
||
Printed all double excitations greater than 0.074373
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372661 10.140624
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372661 10.140619
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.659249516506719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2680 %
|
||
|
||
Double Excitation Contribution : 3.7320 %
|
||
|
||
||T1||/||T2|| : 5.0789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.972269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053287 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.121267 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.040092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196233
|
||
|
||
Printed all double excitations greater than 0.038637
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.437132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3083386407 8.3903212190
|
||
2 1.2798814255 34.8273452132
|
||
3 1.3196062184 35.9083118136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.723571776253266
|
||
@@ 2 2 -197.752028991431303
|
||
@@ 2 3 -197.712304198601601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1703 % / 0.8425 %
|
||
|
||
||T1||/||T2|| : 9.8862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.984076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031206 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.050786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.020128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3540 % / 2.9556 %
|
||
|
||
||T1||/||T2|| : 5.4051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.956006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.084116 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.091051 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.054071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.196663
|
||
|
||
|
||
Printed all double excitations greater than 0.036384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.2346 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5622 % / 81.2033 %
|
||
|
||
||T1||/||T2|| : 0.4563
|
||
|
||
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 | | -0.114007 |
|
||
| 5 6 | 1 1 | 13 | | -0.164123 |
|
||
| 5 6 | 2 1 | 14 | | 0.345133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.315722 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.822072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.083029
|
||
|
||
|
||
Printed all double excitations greater than 0.181951
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.319606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308396 8.391884
|
||
2 1.279969 34.829715
|
||
3 1.322221 35.979461
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.322221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308396 8.391894
|
||
2 1.279971 34.829792
|
||
3 1.322166 35.977974
|
||
|
||
Converged root to diff. 0.000055 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.709744173289465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 0.8396 %
|
||
|
||
||T1||/||T2|| : 9.9019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.984104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031161 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.050622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198988
|
||
|
||
|
||
Printed all double excitations greater than 0.020096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3530 % / 2.8135 %
|
||
|
||
||T1||/||T2|| : 5.5299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.956711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.035806 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.081435 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.085865 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.053871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.196808
|
||
|
||
|
||
Printed all double excitations greater than 0.035590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.6648 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5667 % / 81.7684 %
|
||
|
||
||T1||/||T2|| : 0.4472
|
||
|
||
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 | | -0.114854 |
|
||
| 5 6 | 1 1 | 13 | | -0.163209 |
|
||
| 5 6 | 2 1 | 14 | | 0.336899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.319530 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.823924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.081645
|
||
|
||
|
||
Printed all double excitations greater than 0.182576
|
||
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= 1.279971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308416 8.392433
|
||
2 1.279991 34.830329
|
||
|
||
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.751919337307442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 0.8387 %
|
||
|
||
||T1||/||T2|| : 9.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.984114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031148 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.050570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198989
|
||
|
||
|
||
Printed all double excitations greater than 0.020086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3530 % / 2.7690 %
|
||
|
||
||T1||/||T2|| : 5.5706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.956933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.035800 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.080489 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.084239 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.053821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.196853
|
||
|
||
|
||
Printed all double excitations greater than 0.035338
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308856 8.404397
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308856 8.404398
|
||
|
||
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 -198.723054476755266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1684 % / 0.8198 %
|
||
|
||
||T1||/||T2|| : 10.0096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.984295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030842 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.049520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199009
|
||
|
||
|
||
Printed all double excitations greater than 0.019882
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.473596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3720468515 10.1239098212
|
||
2 1.3071159269 35.5684336942
|
||
3 1.3540452015 36.8454442159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.659863565423677
|
||
@@ 3 2 -197.724794490045895
|
||
@@ 3 3 -197.677865215451618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1693 %
|
||
|
||
Double Excitation Contribution : 3.8307 %
|
||
|
||
||T1||/||T2|| : 5.0105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.971687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053541 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.124032 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.040718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196132
|
||
|
||
Printed all double excitations greater than 0.039145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1349 %
|
||
|
||
Double Excitation Contribution : 14.8651 %
|
||
|
||
||T1||/||T2|| : 2.3932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.909615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.174473 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.094991 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.246131 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.108661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.184537
|
||
|
||
Printed all double excitations greater than 0.077111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.8278 %
|
||
|
||
Double Excitation Contribution : 92.1722 %
|
||
|
||
||T1||/||T2|| : 0.2914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.130228 |
|
||
| 5 7 | 2 1 | 15 | | -0.238098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.360336 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.863715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.055956
|
||
|
||
Printed all double excitations greater than 0.192013
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.354045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372119 10.125886
|
||
2 1.307263 35.572449
|
||
3 1.356699 36.917646
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.356699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372118 10.125854
|
||
2 1.307262 35.572408
|
||
3 1.356641 36.916069
|
||
|
||
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.675269785627847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1822 %
|
||
|
||
Double Excitation Contribution : 3.8178 %
|
||
|
||
||T1||/||T2|| : 5.0193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.971763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053512 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.123671 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.040634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196145
|
||
|
||
Printed all double excitations greater than 0.039078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8900 %
|
||
|
||
Double Excitation Contribution : 14.1100 %
|
||
|
||
||T1||/||T2|| : 2.4672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.913600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.169006 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.095061 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.233875 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.108742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.185354
|
||
|
||
Printed all double excitations greater than 0.075126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4284 %
|
||
|
||
Double Excitation Contribution : 92.5716 %
|
||
|
||
||T1||/||T2|| : 0.2833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.129378 |
|
||
| 5 7 | 2 1 | 15 | | -0.229927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.363091 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.865046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.054510
|
||
|
||
Printed all double excitations greater than 0.192428
|
||
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= 1.307262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372147 10.126647
|
||
2 1.307314 35.573821
|
||
|
||
Converged root to diff. -0.000052 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.724596507717564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1873 %
|
||
|
||
Double Excitation Contribution : 3.8127 %
|
||
|
||
||T1||/||T2|| : 5.0228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.971793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053501 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.123526 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.040603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196150
|
||
|
||
Printed all double excitations greater than 0.039052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1715 %
|
||
|
||
Double Excitation Contribution : 13.8285 %
|
||
|
||
||T1||/||T2|| : 2.4963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.915079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.166907 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.095042 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.229168 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.108777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.185657
|
||
|
||
Printed all double excitations greater than 0.074373
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372661 10.140624
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372661 10.140619
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.659249516506719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2680 %
|
||
|
||
Double Excitation Contribution : 3.7320 %
|
||
|
||
||T1||/||T2|| : 5.0789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.972269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053287 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.121267 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.040092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196233
|
||
|
||
Printed all double excitations greater than 0.038637
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.437132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3083386407 8.3903212190
|
||
2 1.2798814255 34.8273452132
|
||
3 1.3196062184 35.9083118136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.723571776253266
|
||
@@ 3 2 -197.752028991431331
|
||
@@ 3 3 -197.712304198601601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1703 % / 0.8425 %
|
||
|
||
||T1||/||T2|| : 9.8862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.984076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.050786 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.020128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3540 % / 2.9556 %
|
||
|
||
||T1||/||T2|| : 5.4051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.956006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.084116 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.091051 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.054071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.196663
|
||
|
||
|
||
Printed all double excitations greater than 0.036384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.2346 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5622 % / 81.2033 %
|
||
|
||
||T1||/||T2|| : 0.4563
|
||
|
||
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 | | -0.114007 |
|
||
| 5 7 | 1 1 | 14 | | -0.164123 |
|
||
| 5 7 | 2 1 | 15 | | 0.345133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.315722 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.822072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.083029
|
||
|
||
|
||
Printed all double excitations greater than 0.181951
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.319606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308396 8.391884
|
||
2 1.279969 34.829715
|
||
3 1.322221 35.979461
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.322221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308396 8.391894
|
||
2 1.279971 34.829792
|
||
3 1.322166 35.977974
|
||
|
||
Converged root to diff. 0.000055 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.709744173289465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 0.8396 %
|
||
|
||
||T1||/||T2|| : 9.9019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.984104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.050622 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198988
|
||
|
||
|
||
Printed all double excitations greater than 0.020096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3530 % / 2.8135 %
|
||
|
||
||T1||/||T2|| : 5.5299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.956711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.081435 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.035806 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.085865 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.053871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.196808
|
||
|
||
|
||
Printed all double excitations greater than 0.035590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.6648 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5667 % / 81.7684 %
|
||
|
||
||T1||/||T2|| : 0.4472
|
||
|
||
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 | | -0.114854 |
|
||
| 5 7 | 1 1 | 14 | | -0.163209 |
|
||
| 5 7 | 2 1 | 15 | | 0.336899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.319530 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.823924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.081645
|
||
|
||
|
||
Printed all double excitations greater than 0.182576
|
||
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= 1.279971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308416 8.392433
|
||
2 1.279991 34.830329
|
||
|
||
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.751919337307442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 0.8387 %
|
||
|
||
||T1||/||T2|| : 9.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.984114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.050570 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198989
|
||
|
||
|
||
Printed all double excitations greater than 0.020086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3530 % / 2.7690 %
|
||
|
||
||T1||/||T2|| : 5.5706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.956933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.080489 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.035800 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.084239 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.053821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.196853
|
||
|
||
|
||
Printed all double excitations greater than 0.035338
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308856 8.404397
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308856 8.404398
|
||
|
||
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 -198.723054476755266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1684 % / 0.8198 %
|
||
|
||
||T1||/||T2|| : 10.0096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.984295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.049520 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199009
|
||
|
||
|
||
Printed all double excitations greater than 0.019882
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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= 1.530655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7407363309 20.1564608997
|
||
2 1.3846442619 37.6780870043
|
||
3 1.5205738730 41.3769198785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.291174086010386
|
||
@@ 4 2 -197.647266155072685
|
||
@@ 4 3 -197.511336543933936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1090 %
|
||
|
||
Double Excitation Contribution : 99.8910 %
|
||
|
||
||T1||/||T2|| : 0.0330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.021600 |
|
||
| 6 7 | 2 1 | 11 | | -0.007697 |
|
||
| 7 6 | 1 1 | 8 | | -0.021600 |
|
||
| 7 6 | 2 1 | 9 | | -0.007697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.952341 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.252192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.006602
|
||
|
||
Printed all double excitations greater than 0.199891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3361 %
|
||
|
||
Double Excitation Contribution : 98.6639 %
|
||
|
||
||T1||/||T2|| : 0.1164
|
||
|
||
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 | | 0.068454 |
|
||
| 3 2 | 1 1 | 3 | | 0.068454 |
|
||
| 6 7 | 1 1 | 10 | | 0.043419 |
|
||
| 7 6 | 1 1 | 8 | | 0.043419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.245246 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.944638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.023118
|
||
|
||
Printed all double excitations greater than 0.198659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0562 %
|
||
|
||
Double Excitation Contribution : 1.9438 %
|
||
|
||
||T1||/||T2|| : 7.1024
|
||
|
||
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 | | 0.277140 |
|
||
| 3 2 | 1 1 | 3 | | -0.277140 |
|
||
| 6 7 | 1 1 | 10 | | 0.643002 |
|
||
| 7 6 | 1 1 | 8 | | -0.643002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.040421 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.040421 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.028568 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.028568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.198047
|
||
|
||
Printed all double excitations greater than 0.027884
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.520574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741062 20.165334
|
||
2 1.385127 37.691233
|
||
3 1.520575 41.376942
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.511335725569694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1091 %
|
||
|
||
Double Excitation Contribution : 99.8909 %
|
||
|
||
||T1||/||T2|| : 0.0330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.021612 |
|
||
| 6 7 | 2 1 | 11 | | -0.007697 |
|
||
| 7 6 | 1 1 | 8 | | -0.021612 |
|
||
| 7 6 | 2 1 | 9 | | -0.007697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.952266 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.252460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.006605
|
||
|
||
Printed all double excitations greater than 0.199891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3430 %
|
||
|
||
Double Excitation Contribution : 98.6570 %
|
||
|
||
||T1||/||T2|| : 0.1167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.068610 |
|
||
| 3 2 | 1 1 | 3 | | 0.068610 |
|
||
| 6 7 | 1 1 | 10 | | 0.043570 |
|
||
| 7 6 | 1 1 | 8 | | 0.043570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.245470 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.944517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.023178
|
||
|
||
Printed all double excitations greater than 0.198652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0562 %
|
||
|
||
Double Excitation Contribution : 1.9438 %
|
||
|
||
||T1||/||T2|| : 7.1024
|
||
|
||
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 | | 0.277140 |
|
||
| 3 2 | 1 1 | 3 | | -0.277140 |
|
||
| 6 7 | 1 1 | 10 | | 0.643002 |
|
||
| 7 6 | 1 1 | 8 | | -0.643002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.040421 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.040421 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.028568 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.028568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.198047
|
||
|
||
Printed all double excitations greater than 0.027884
|
||
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= 1.385127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745280 20.280095
|
||
2 1.391360 37.860825
|
||
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= 1.391360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745092 20.274988
|
||
2 1.391084 37.853309
|
||
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= 1.391084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745100 20.275215
|
||
2 1.391096 37.853643
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.640814596967687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1105 %
|
||
|
||
Double Excitation Contribution : 99.8895 %
|
||
|
||
||T1||/||T2|| : 0.0333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.021767 |
|
||
| 6 7 | 2 1 | 11 | | -0.007696 |
|
||
| 7 6 | 1 1 | 8 | | -0.021767 |
|
||
| 7 6 | 2 1 | 9 | | -0.007696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.951340 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.255732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.006648
|
||
|
||
Printed all double excitations greater than 0.199889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4724 %
|
||
|
||
Double Excitation Contribution : 98.5276 %
|
||
|
||
||T1||/||T2|| : 0.1222
|
||
|
||
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 | | 0.071119 |
|
||
| 3 2 | 1 1 | 3 | | 0.071119 |
|
||
| 6 7 | 1 1 | 10 | | 0.046836 |
|
||
| 7 6 | 1 1 | 8 | | 0.046836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.248072 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.942868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.024268
|
||
|
||
Printed all double excitations greater than 0.198522
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.745100
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.761890 20.732075
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.761890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.761511 20.721777
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.761511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.761520 20.722010
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.270390539274359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1161 %
|
||
|
||
Double Excitation Contribution : 99.8839 %
|
||
|
||
||T1||/||T2|| : 0.0341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.022369 |
|
||
| 6 7 | 2 1 | 11 | | -0.007700 |
|
||
| 7 6 | 1 1 | 8 | | -0.022369 |
|
||
| 7 6 | 2 1 | 9 | | -0.007700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.947751 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.268047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.006816
|
||
|
||
Printed all double excitations greater than 0.199884
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.495809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7068120634 19.2333346224
|
||
2 1.3187827705 35.8859046569
|
||
3 1.4661638915 39.8963489669
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.325098353523259
|
||
@@ 4 2 -197.713127646484310
|
||
@@ 4 3 -197.565746525441511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0903 % / 99.4999 %
|
||
|
||
||T1||/||T2|| : 0.0641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.042126 |
|
||
| 6 7 | 2 1 | 11 | | 0.015542 |
|
||
| 7 6 | 1 1 | 8 | | -0.042126 |
|
||
| 7 6 | 2 1 | 9 | | -0.015542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.965135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.012803
|
||
|
||
|
||
Printed all double excitations greater than 0.199590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1077 % / 96.7513 %
|
||
|
||
||T1||/||T2|| : 0.1801
|
||
|
||
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 | | -0.110660 |
|
||
| 3 2 | 1 1 | 3 | | 0.110660 |
|
||
| 6 7 | 1 1 | 10 | | -0.055301 |
|
||
| 7 6 | 1 1 | 8 | | 0.055301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.949941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.035446
|
||
|
||
|
||
Printed all double excitations greater than 0.196834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1030 % / 0.3899 %
|
||
|
||
||T1||/||T2|| : 14.2091
|
||
|
||
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 | | 0.351543 |
|
||
| 3 2 | 1 1 | 3 | | 0.351543 |
|
||
| 6 7 | 1 1 | 10 | | 0.611418 |
|
||
| 7 6 | 1 1 | 8 | | 0.611418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.016228 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.016228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199507
|
||
|
||
|
||
Printed all double excitations greater than 0.014041
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.466164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.707867 19.262049
|
||
2 1.320141 35.922870
|
||
3 1.466180 39.896800
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.565729940927667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0903 % / 99.4985 %
|
||
|
||
||T1||/||T2|| : 0.0643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.042207 |
|
||
| 6 7 | 2 1 | 11 | | 0.015542 |
|
||
| 7 6 | 1 1 | 8 | | -0.042207 |
|
||
| 7 6 | 2 1 | 9 | | -0.015542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.964930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.012825
|
||
|
||
|
||
Printed all double excitations greater than 0.199588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1077 % / 96.7009 %
|
||
|
||
||T1||/||T2|| : 0.1816
|
||
|
||
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 | | -0.111404 |
|
||
| 3 2 | 1 1 | 3 | | 0.111404 |
|
||
| 6 7 | 1 1 | 10 | | -0.056079 |
|
||
| 7 6 | 1 1 | 8 | | 0.056079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.949474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.035729
|
||
|
||
|
||
Printed all double excitations greater than 0.196783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1029 % / 0.3897 %
|
||
|
||
||T1||/||T2|| : 14.2136
|
||
|
||
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 | | 0.351518 |
|
||
| 3 2 | 1 1 | 3 | | 0.351518 |
|
||
| 6 7 | 1 1 | 10 | | 0.611434 |
|
||
| 7 6 | 1 1 | 8 | | 0.611434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.016218 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.016218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199507
|
||
|
||
|
||
Printed all double excitations greater than 0.014036
|
||
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= 1.320141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.712824 19.396929
|
||
2 1.326519 36.096429
|
||
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= 1.326519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.712615 19.391249
|
||
2 1.326252 36.089159
|
||
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= 1.326252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.712624 19.391486
|
||
2 1.326263 36.089455
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.705647310580417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0903 % / 99.4919 %
|
||
|
||
||T1||/||T2|| : 0.0648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.042583 |
|
||
| 6 7 | 2 1 | 11 | | 0.015548 |
|
||
| 7 6 | 1 1 | 8 | | -0.042583 |
|
||
| 7 6 | 2 1 | 9 | | -0.015548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.964008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.012927
|
||
|
||
|
||
Printed all double excitations greater than 0.199582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1076 % / 96.4601 %
|
||
|
||
||T1||/||T2|| : 0.1885
|
||
|
||
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 | | -0.114736 |
|
||
| 3 2 | 1 1 | 3 | | 0.114736 |
|
||
| 6 7 | 1 1 | 10 | | -0.059948 |
|
||
| 7 6 | 1 1 | 8 | | 0.059948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.947303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.037053
|
||
|
||
|
||
Printed all double excitations greater than 0.196538
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.712624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.729973 19.863570
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.729973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.729546 19.851950
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.729546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.729556 19.852236
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.302354161776691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0904 % / 99.4682 %
|
||
|
||
||T1||/||T2|| : 0.0666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.043903 |
|
||
| 6 7 | 2 1 | 11 | | 0.015574 |
|
||
| 7 6 | 1 1 | 8 | | -0.043903 |
|
||
| 7 6 | 2 1 | 9 | | -0.015574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.960785 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.206676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.013288
|
||
|
||
|
||
Printed all double excitations greater than 0.199558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
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= 1.410515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8088441057 22.0097677260
|
||
2 1.2228290892 33.2748721685
|
||
3 1.2570321044 34.2055835572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.223066311266422
|
||
@@ 5 2 -197.809081327789841
|
||
@@ 5 3 -197.774878312556069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9637 %
|
||
|
||
Double Excitation Contribution : 4.0363 %
|
||
|
||
||T1||/||T2|| : 4.8760
|
||
|
||
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 | | 0.951266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.134822 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.050162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.195922
|
||
|
||
Printed all double excitations greater than 0.040181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5549 %
|
||
|
||
Double Excitation Contribution : 98.4451 %
|
||
|
||
||T1||/||T2|| : 0.1257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.082961 |
|
||
| 3 7 | 1 1 | 24 | | -0.082961 |
|
||
| 6 2 | 1 1 | 13 | | 0.028197 |
|
||
| 7 3 | 1 1 | 15 | | -0.028197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.688351 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.688351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.024939
|
||
|
||
Printed all double excitations greater than 0.198439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.0378 %
|
||
|
||
Double Excitation Contribution : 89.9622 %
|
||
|
||
||T1||/||T2|| : 0.3340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.105564 |
|
||
| 3 7 | 1 1 | 24 | | 0.105564 |
|
||
| 5 1 | 1 1 | 1 | | -0.273516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.646457 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.646457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.063365
|
||
|
||
Printed all double excitations greater than 0.189697
|
||
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= 1.257032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.809253 22.020894
|
||
2 1.230967 33.496328
|
||
3 1.263902 34.392522
|
||
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= 1.263902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.809236 22.020429
|
||
2 1.230618 33.486831
|
||
3 1.263608 34.384518
|
||
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= 1.263608
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.809237 22.020449
|
||
2 1.230633 33.487239
|
||
3 1.263620 34.384862
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.768289955337281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9757 %
|
||
|
||
Double Excitation Contribution : 4.0243 %
|
||
|
||
||T1||/||T2|| : 4.8835
|
||
|
||
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 | | 0.951237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.134507 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.050062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.195934
|
||
|
||
Printed all double excitations greater than 0.040121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7528 %
|
||
|
||
Double Excitation Contribution : 98.2472 %
|
||
|
||
||T1||/||T2|| : 0.1336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.088422 |
|
||
| 3 7 | 1 1 | 24 | | -0.088422 |
|
||
| 6 2 | 1 1 | 13 | | 0.029127 |
|
||
| 7 3 | 1 1 | 15 | | -0.029127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.687371 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.687371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.026478
|
||
|
||
Printed all double excitations greater than 0.198239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.4471 %
|
||
|
||
Double Excitation Contribution : 89.5529 %
|
||
|
||
||T1||/||T2|| : 0.3416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.109050 |
|
||
| 3 7 | 1 1 | 24 | | 0.109050 |
|
||
| 5 1 | 1 1 | 1 | | -0.278078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.644648 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.644648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.064644
|
||
|
||
Printed all double excitations greater than 0.189265
|
||
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= 1.230633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.809321 22.022736
|
||
2 1.232296 33.532484
|
||
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= 1.232296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.809317 22.022626
|
||
2 1.232213 33.530225
|
||
|
||
Converged root to diff. 0.000083 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.799697267184598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9776 %
|
||
|
||
Double Excitation Contribution : 4.0224 %
|
||
|
||
||T1||/||T2|| : 4.8848
|
||
|
||
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 | | 0.951235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.134458 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.050044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.195936
|
||
|
||
Printed all double excitations greater than 0.040112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7962 %
|
||
|
||
Double Excitation Contribution : 98.2038 %
|
||
|
||
||T1||/||T2|| : 0.1352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.089570 |
|
||
| 3 7 | 1 1 | 24 | | -0.089570 |
|
||
| 6 2 | 1 1 | 13 | | 0.029344 |
|
||
| 7 3 | 1 1 | 15 | | -0.029344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.687156 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.687156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.026804
|
||
|
||
Printed all double excitations greater than 0.198196
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.809317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.810289 22.049094
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.810289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.810287 22.049041
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.221623041549066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0087 %
|
||
|
||
Double Excitation Contribution : 3.9913 %
|
||
|
||
||T1||/||T2|| : 4.9046
|
||
|
||
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 | | 0.951180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.133631 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.049791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.195968
|
||
|
||
Printed all double excitations greater than 0.039956
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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= 1.017243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5751066627 15.6494483598
|
||
2 0.9106980797 24.7813553455
|
||
3 0.9149295114 24.8964984584
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.456803754282220
|
||
@@ 5 2 -198.121212337275978
|
||
@@ 5 3 -198.116980905606795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1155 % / 0.4521 %
|
||
|
||
||T1||/||T2|| : 13.2351
|
||
|
||
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 | | 0.983335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017379 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199432
|
||
|
||
|
||
Printed all double excitations greater than 0.015068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0957 % / 99.1604 %
|
||
|
||
||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 6 | 1 1 | 22 | | -0.053465 |
|
||
| 3 7 | 1 1 | 24 | | 0.053465 |
|
||
| 6 2 | 1 1 | 13 | | 0.023989 |
|
||
| 7 3 | 1 1 | 15 | | -0.023989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.694671 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.694671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.017250
|
||
|
||
|
||
Printed all double excitations greater than 0.199255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0932 % / 98.6524 %
|
||
|
||
||T1||/||T2|| : 0.1127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.060673 |
|
||
| 3 7 | 1 1 | 24 | | -0.060673 |
|
||
| 5 1 | 1 1 | 1 | | -0.043662 |
|
||
| 5 1 | 1 2 | 7 | | -0.042141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.692751 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.692751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.022400
|
||
|
||
|
||
Printed all double excitations greater than 0.198742
|
||
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= 0.914930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575202 15.652056
|
||
2 0.912414 24.828050
|
||
3 0.916632 24.942814
|
||
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= 0.916632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575201 15.652023
|
||
2 0.912386 24.827294
|
||
3 0.916604 24.942067
|
||
|
||
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.115306296905288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1154 % / 0.4516 %
|
||
|
||
||T1||/||T2|| : 13.2418
|
||
|
||
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 | | 0.983342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017368 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199432
|
||
|
||
|
||
Printed all double excitations greater than 0.015061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0957 % / 99.1544 %
|
||
|
||
||T1||/||T2|| : 0.0869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.053726 |
|
||
| 3 7 | 1 1 | 24 | | 0.053726 |
|
||
| 6 2 | 1 1 | 13 | | 0.024030 |
|
||
| 7 3 | 1 1 | 15 | | -0.024030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.694656 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.694656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.017320
|
||
|
||
|
||
Printed all double excitations greater than 0.199249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0931 % / 98.6437 %
|
||
|
||
||T1||/||T2|| : 0.1131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.060993 |
|
||
| 3 7 | 1 1 | 24 | | -0.060993 |
|
||
| 5 1 | 1 1 | 1 | | -0.043922 |
|
||
| 5 1 | 1 2 | 7 | | -0.041953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.692725 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.692725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.022478
|
||
|
||
|
||
Printed all double excitations greater than 0.198733
|
||
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= 0.912386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575204 15.652105
|
||
2 0.912456 24.829180
|
||
|
||
Converged root to diff. -0.000069 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.119454817622000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1154 % / 0.4516 %
|
||
|
||
||T1||/||T2|| : 13.2418
|
||
|
||
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 | | 0.983342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017368 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199432
|
||
|
||
|
||
Printed all double excitations greater than 0.015061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0957 % / 99.1544 %
|
||
|
||
||T1||/||T2|| : 0.0869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.053726 |
|
||
| 3 7 | 1 1 | 24 | | 0.053726 |
|
||
| 6 2 | 1 1 | 13 | | 0.024030 |
|
||
| 7 3 | 1 1 | 15 | | -0.024030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.694656 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.694656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.017320
|
||
|
||
|
||
Printed all double excitations greater than 0.199249
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.575204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575495 15.660012
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.575495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575495 15.660007
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.456415735120288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1152 % / 0.4501 %
|
||
|
||
||T1||/||T2|| : 13.2628
|
||
|
||
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 | | 0.983364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017328 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015037
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.485160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6192708719 16.8512176259
|
||
2 1.1425024613 31.0890734360
|
||
3 1.4787570029 40.2390249593
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.412639545038246
|
||
@@ 6 2 -197.889407955633885
|
||
@@ 6 3 -197.553153414051934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1669 %
|
||
|
||
Double Excitation Contribution : 9.8331 %
|
||
|
||
||T1||/||T2|| : 3.0282
|
||
|
||
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 | 5 | | 0.940986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082811 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.253209 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.067107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.189912
|
||
|
||
Printed all double excitations greater than 0.062716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1386 %
|
||
|
||
Double Excitation Contribution : 93.8614 %
|
||
|
||
||T1||/||T2|| : 0.2557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.054635 |
|
||
| 5 2 | 1 1 | 5 | | 0.231546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.933832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.049552
|
||
|
||
Printed all double excitations greater than 0.193764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.2390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1554 %
|
||
|
||
Double Excitation Contribution : 7.8446 %
|
||
|
||
||T1||/||T2|| : 3.4275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.847642 |
|
||
| 1 6 | 2 1 | 15 | | -0.253748 |
|
||
| 5 2 | 2 1 | 6 | | -0.370246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.119341 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.057647 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.133642 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.070289 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.063535 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.065891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.191995
|
||
|
||
Printed all double excitations greater than 0.056016
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.478757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619278 16.851409
|
||
2 1.142668 31.093585
|
||
3 1.478766 40.239271
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.553144382222769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1712 %
|
||
|
||
Double Excitation Contribution : 9.8288 %
|
||
|
||
||T1||/||T2|| : 3.0289
|
||
|
||
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 | 5 | | 0.941009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082815 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.253124 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.067112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.189917
|
||
|
||
Printed all double excitations greater than 0.062702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1378 %
|
||
|
||
Double Excitation Contribution : 93.8622 %
|
||
|
||
||T1||/||T2|| : 0.2557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.054649 |
|
||
| 5 2 | 1 1 | 5 | | 0.231516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.933828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.049549
|
||
|
||
Printed all double excitations greater than 0.193765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.2393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1552 %
|
||
|
||
Double Excitation Contribution : 7.8448 %
|
||
|
||
||T1||/||T2|| : 3.4274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.847642 |
|
||
| 1 6 | 2 1 | 15 | | -0.253747 |
|
||
| 5 2 | 2 1 | 6 | | -0.370246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.119339 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.057646 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.133643 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.070290 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.063535 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.065891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.191995
|
||
|
||
Printed all double excitations greater than 0.056017
|
||
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= 1.142668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619665 16.861951
|
||
2 1.150744 31.313343
|
||
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= 1.150744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619657 16.861737
|
||
2 1.150564 31.308429
|
||
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= 1.150564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619658 16.861742
|
||
2 1.150568 31.308540
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.881342693689419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3919 %
|
||
|
||
Double Excitation Contribution : 9.6081 %
|
||
|
||
||T1||/||T2|| : 3.0672
|
||
|
||
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 | 5 | | 0.942198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082580 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.249218 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.066825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.190149
|
||
|
||
Printed all double excitations greater than 0.061994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0982 %
|
||
|
||
Double Excitation Contribution : 93.9018 %
|
||
|
||
||T1||/||T2|| : 0.2548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.055334 |
|
||
| 5 2 | 1 1 | 5 | | 0.229945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.933394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.049389
|
||
|
||
Printed all double excitations greater than 0.193806
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620207 16.876690
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620206 16.876677
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.411703925902202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6768 %
|
||
|
||
Double Excitation Contribution : 9.3232 %
|
||
|
||
||T1||/||T2|| : 3.1186
|
||
|
||
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 | 5 | | 0.943730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082252 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.244090 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.066470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.190449
|
||
|
||
Printed all double excitations greater than 0.061068
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.434137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5783365377 15.7373377294
|
||
2 1.0689978834 29.0889121261
|
||
3 1.4300892002 38.9147066821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.453573879281947
|
||
@@ 6 2 -197.962912533513560
|
||
@@ 6 3 -197.601821216724858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1563 % / 1.6548 %
|
||
|
||
||T1||/||T2|| : 7.3630
|
||
|
||
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 | 5 | | 0.980181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.098624 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.027667 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
|
||
Printed all double excitations greater than 0.026916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9397 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3958 % / 86.6645 %
|
||
|
||
||T1||/||T2|| : 0.3682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.119463 |
|
||
| 5 2 | 1 1 | 5 | | 0.306518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.902611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.069108
|
||
|
||
|
||
Printed all double excitations greater than 0.187681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2072 % / 1.1527 %
|
||
|
||
||T1||/||T2|| : 8.5165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.869126 |
|
||
| 5 2 | 2 1 | 6 | | -0.459395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.045494 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.042726 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027074 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.023912 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.029318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023324
|
||
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= 1.430089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578336 15.737312
|
||
2 1.069109 29.091924
|
||
3 1.430089 38.914712
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.601821009854916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1563 % / 1.6544 %
|
||
|
||
||T1||/||T2|| : 7.3639
|
||
|
||
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 | 5 | | 0.980184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.098601 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.027665 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
|
||
Printed all double excitations greater than 0.026913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9404 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3958 % / 86.6638 %
|
||
|
||
||T1||/||T2|| : 0.3682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.119465 |
|
||
| 5 2 | 1 1 | 5 | | 0.306519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.902607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.069110
|
||
|
||
|
||
Printed all double excitations greater than 0.187680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2072 % / 1.1528 %
|
||
|
||
||T1||/||T2|| : 8.5165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.869126 |
|
||
| 5 2 | 2 1 | 6 | | -0.459395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.045494 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.042726 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027074 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.023912 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.029318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023324
|
||
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= 1.069109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578573 15.743774
|
||
2 1.078324 29.342691
|
||
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= 1.078324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578571 15.743713
|
||
2 1.078106 29.336764
|
||
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= 1.078106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578571 15.743712
|
||
2 1.078111 29.336901
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.953799105479760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1560 % / 1.6113 %
|
||
|
||
||T1||/||T2|| : 7.4554
|
||
|
||
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 | 5 | | 0.980446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.096649 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.027419 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9242 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4070 % / 86.6688 %
|
||
|
||
||T1||/||T2|| : 0.3679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.121614 |
|
||
| 5 2 | 1 1 | 5 | | 0.304306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.901891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.069063
|
||
|
||
|
||
Printed all double excitations greater than 0.187697
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.578571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578872 15.751915
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.578872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578872 15.751919
|
||
|
||
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 -198.453038011338407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1557 % / 1.5636 %
|
||
|
||
||T1||/||T2|| : 7.5606
|
||
|
||
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 | 5 | | 0.980739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.094443 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.027147 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
|
||
Printed all double excitations greater than 0.026225
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.485160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6192708719 16.8512176259
|
||
2 1.1425024613 31.0890734360
|
||
3 1.4787570029 40.2390249593
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.412639545038246
|
||
@@ 7 2 -197.889407955633885
|
||
@@ 7 3 -197.553153414051934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1669 %
|
||
|
||
Double Excitation Contribution : 9.8331 %
|
||
|
||
||T1||/||T2|| : 3.0282
|
||
|
||
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 | 6 | | 0.940986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082811 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.253209 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.067107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.189912
|
||
|
||
Printed all double excitations greater than 0.062716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1386 %
|
||
|
||
Double Excitation Contribution : 93.8614 %
|
||
|
||
||T1||/||T2|| : 0.2557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.054635 |
|
||
| 5 3 | 1 1 | 6 | | 0.231546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.933832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.049552
|
||
|
||
Printed all double excitations greater than 0.193764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.2390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1554 %
|
||
|
||
Double Excitation Contribution : 7.8446 %
|
||
|
||
||T1||/||T2|| : 3.4275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.847642 |
|
||
| 1 7 | 2 1 | 16 | | -0.253748 |
|
||
| 5 3 | 2 1 | 7 | | -0.370246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.119341 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.057647 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.133642 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.070289 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.063535 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.065891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.191995
|
||
|
||
Printed all double excitations greater than 0.056016
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.478757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619278 16.851409
|
||
2 1.142668 31.093585
|
||
3 1.478766 40.239271
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.553144382222769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1712 %
|
||
|
||
Double Excitation Contribution : 9.8288 %
|
||
|
||
||T1||/||T2|| : 3.0289
|
||
|
||
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 | 6 | | 0.941009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082815 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.253124 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.067112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.189917
|
||
|
||
Printed all double excitations greater than 0.062702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1378 %
|
||
|
||
Double Excitation Contribution : 93.8622 %
|
||
|
||
||T1||/||T2|| : 0.2557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.054649 |
|
||
| 5 3 | 1 1 | 6 | | 0.231516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.933828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.049549
|
||
|
||
Printed all double excitations greater than 0.193765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.2393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1552 %
|
||
|
||
Double Excitation Contribution : 7.8448 %
|
||
|
||
||T1||/||T2|| : 3.4274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.847642 |
|
||
| 1 7 | 2 1 | 16 | | -0.253747 |
|
||
| 5 3 | 2 1 | 7 | | -0.370246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.119339 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.057646 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.133643 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.070290 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.063535 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.065891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.191995
|
||
|
||
Printed all double excitations greater than 0.056017
|
||
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= 1.142668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619665 16.861951
|
||
2 1.150744 31.313343
|
||
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= 1.150744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619657 16.861737
|
||
2 1.150564 31.308429
|
||
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= 1.150564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619658 16.861742
|
||
2 1.150568 31.308540
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.881342693689419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3919 %
|
||
|
||
Double Excitation Contribution : 9.6081 %
|
||
|
||
||T1||/||T2|| : 3.0672
|
||
|
||
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 | 6 | | 0.942198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082580 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.249218 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.066825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.190149
|
||
|
||
Printed all double excitations greater than 0.061994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0982 %
|
||
|
||
Double Excitation Contribution : 93.9018 %
|
||
|
||
||T1||/||T2|| : 0.2548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.055334 |
|
||
| 5 3 | 1 1 | 6 | | 0.229945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.933394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.049389
|
||
|
||
Printed all double excitations greater than 0.193806
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620207 16.876690
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620206 16.876677
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.411703925902202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6768 %
|
||
|
||
Double Excitation Contribution : 9.3232 %
|
||
|
||
||T1||/||T2|| : 3.1186
|
||
|
||
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 | 6 | | 0.943730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082252 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.244090 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.066470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.190449
|
||
|
||
Printed all double excitations greater than 0.061068
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.434137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5783365377 15.7373377294
|
||
2 1.0689978834 29.0889121261
|
||
3 1.4300892002 38.9147066821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.453573879281947
|
||
@@ 7 2 -197.962912533513560
|
||
@@ 7 3 -197.601821216724858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1563 % / 1.6548 %
|
||
|
||
||T1||/||T2|| : 7.3630
|
||
|
||
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 | 6 | | 0.980181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.098624 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.027667 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
|
||
Printed all double excitations greater than 0.026916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9397 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3958 % / 86.6645 %
|
||
|
||
||T1||/||T2|| : 0.3682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.119463 |
|
||
| 5 3 | 1 1 | 6 | | 0.306518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.902611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.069108
|
||
|
||
|
||
Printed all double excitations greater than 0.187681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2072 % / 1.1527 %
|
||
|
||
||T1||/||T2|| : 8.5165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.869126 |
|
||
| 5 3 | 2 1 | 7 | | -0.459395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.045494 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.042726 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027074 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.023912 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.029318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023324
|
||
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= 1.430089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578336 15.737312
|
||
2 1.069109 29.091924
|
||
3 1.430089 38.914712
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.601821009854916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1563 % / 1.6544 %
|
||
|
||
||T1||/||T2|| : 7.3639
|
||
|
||
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 | 6 | | 0.980184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.098601 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.027665 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
|
||
Printed all double excitations greater than 0.026913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9404 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3958 % / 86.6638 %
|
||
|
||
||T1||/||T2|| : 0.3682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.119465 |
|
||
| 5 3 | 1 1 | 6 | | 0.306519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.902607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.069110
|
||
|
||
|
||
Printed all double excitations greater than 0.187680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2072 % / 1.1528 %
|
||
|
||
||T1||/||T2|| : 8.5165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.869126 |
|
||
| 5 3 | 2 1 | 7 | | -0.459395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.045494 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.042726 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027074 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.023912 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.029318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023324
|
||
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= 1.069109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578573 15.743774
|
||
2 1.078324 29.342691
|
||
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= 1.078324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578571 15.743713
|
||
2 1.078106 29.336764
|
||
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= 1.078106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578571 15.743712
|
||
2 1.078111 29.336901
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.953799105479789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1560 % / 1.6113 %
|
||
|
||
||T1||/||T2|| : 7.4554
|
||
|
||
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 | 6 | | 0.980446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.096649 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.027419 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9242 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4070 % / 86.6688 %
|
||
|
||
||T1||/||T2|| : 0.3679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.121614 |
|
||
| 5 3 | 1 1 | 6 | | 0.304306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.901891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.069063
|
||
|
||
|
||
Printed all double excitations greater than 0.187697
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.578571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578872 15.751915
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.578872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578872 15.751919
|
||
|
||
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 -198.453038011338407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1557 % / 1.5636 %
|
||
|
||
||T1||/||T2|| : 7.5606
|
||
|
||
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 | 6 | | 0.980739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.094443 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.027147 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
|
||
Printed all double excitations greater than 0.026225
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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= 1.374611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8986709537 24.4540805992
|
||
2 1.2247989601 33.3284750843
|
||
3 1.3729998219 37.3612256747
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.133239463270542
|
||
@@ 8 2 -197.807111456821218
|
||
@@ 8 3 -197.658910595030392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1696 %
|
||
|
||
Double Excitation Contribution : 99.8304 %
|
||
|
||
||T1||/||T2|| : 0.0412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.025043 |
|
||
| 3 6 | 1 1 | 8 | | -0.025043 |
|
||
| 6 3 | 1 1 | 5 | | -0.012345 |
|
||
| 7 2 | 1 1 | 3 | | 0.012345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.696987 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.008236
|
||
|
||
Printed all double excitations greater than 0.199830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6016 %
|
||
|
||
Double Excitation Contribution : 98.3984 %
|
||
|
||
||T1||/||T2|| : 0.1276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.084279 |
|
||
| 3 6 | 1 1 | 8 | | -0.084279 |
|
||
| 6 3 | 1 1 | 5 | | -0.028429 |
|
||
| 7 2 | 1 1 | 3 | | -0.028429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.688115 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.688115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.025311
|
||
|
||
Printed all double excitations greater than 0.198392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0779 %
|
||
|
||
Double Excitation Contribution : 2.9221 %
|
||
|
||
||T1||/||T2|| : 5.7638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.689704 |
|
||
| 3 6 | 1 1 | 8 | | 0.689704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.042293 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.058119 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.058119 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.042293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.197056
|
||
|
||
Printed all double excitations greater than 0.034188
|
||
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= 1.373000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.898703 24.454943
|
||
2 1.224886 33.330853
|
||
3 1.372999 37.361202
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.658911470682426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1696 %
|
||
|
||
Double Excitation Contribution : 99.8304 %
|
||
|
||
||T1||/||T2|| : 0.0412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.025045 |
|
||
| 3 6 | 1 1 | 8 | | -0.025045 |
|
||
| 6 3 | 1 1 | 5 | | -0.012345 |
|
||
| 7 2 | 1 1 | 3 | | 0.012345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.696987 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.008236
|
||
|
||
Printed all double excitations greater than 0.199830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6016 %
|
||
|
||
Double Excitation Contribution : 98.3984 %
|
||
|
||
||T1||/||T2|| : 0.1276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.084279 |
|
||
| 3 6 | 1 1 | 8 | | -0.084279 |
|
||
| 6 3 | 1 1 | 5 | | -0.028429 |
|
||
| 7 2 | 1 1 | 3 | | -0.028429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.688115 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.688115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.025311
|
||
|
||
Printed all double excitations greater than 0.198392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0779 %
|
||
|
||
Double Excitation Contribution : 2.9221 %
|
||
|
||
||T1||/||T2|| : 5.7638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.689704 |
|
||
| 3 6 | 1 1 | 8 | | 0.689704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.042293 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.058119 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.058119 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.042293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.197056
|
||
|
||
Printed all double excitations greater than 0.034188
|
||
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= 1.224886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.901535 24.532004
|
||
2 1.232583 33.540284
|
||
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= 1.232583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.901392 24.528118
|
||
2 1.232199 33.529834
|
||
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= 1.232199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.901399 24.528313
|
||
2 1.232218 33.530356
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.799692471251689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1717 %
|
||
|
||
Double Excitation Contribution : 99.8283 %
|
||
|
||
||T1||/||T2|| : 0.0415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.025231 |
|
||
| 3 6 | 1 1 | 8 | | -0.025231 |
|
||
| 6 3 | 1 1 | 5 | | -0.012393 |
|
||
| 7 2 | 1 1 | 3 | | 0.012393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.696987 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.008288
|
||
|
||
Printed all double excitations greater than 0.199828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7965 %
|
||
|
||
Double Excitation Contribution : 98.2035 %
|
||
|
||
||T1||/||T2|| : 0.1353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.089586 |
|
||
| 3 6 | 1 1 | 8 | | -0.089586 |
|
||
| 6 3 | 1 1 | 5 | | -0.029326 |
|
||
| 7 2 | 1 1 | 3 | | -0.029326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.687159 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.687159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.026807
|
||
|
||
Printed all double excitations greater than 0.198195
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.901399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.907215 24.686569
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.907215
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.907118 24.683943
|
||
|
||
Converged root to diff. 0.000097 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.124792192356040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1767 %
|
||
|
||
Double Excitation Contribution : 99.8233 %
|
||
|
||
||T1||/||T2|| : 0.0421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.025668 |
|
||
| 3 6 | 1 1 | 8 | | -0.025668 |
|
||
| 6 3 | 1 1 | 5 | | -0.012478 |
|
||
| 7 2 | 1 1 | 3 | | 0.012478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.696988 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.008406
|
||
|
||
Printed all double excitations greater than 0.199823
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.338027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9048946909 24.6234371037
|
||
2 1.1331546501 30.8347065529
|
||
3 1.3302878914 36.1989749237
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.127015726056214
|
||
@@ 8 2 -197.898755766868561
|
||
@@ 8 3 -197.701622525523732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0960 % / 99.1823 %
|
||
|
||
||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 7 | 1 1 | 10 | | -0.052491 |
|
||
| 3 6 | 1 1 | 8 | | -0.052491 |
|
||
| 6 3 | 1 1 | 5 | | 0.023853 |
|
||
| 7 2 | 1 1 | 3 | | 0.023853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694732 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.016991
|
||
|
||
|
||
Printed all double excitations greater than 0.199277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1114 % / 97.0258 %
|
||
|
||
||T1||/||T2|| : 0.1717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.108775 |
|
||
| 3 6 | 1 1 | 8 | | -0.108775 |
|
||
| 6 3 | 1 1 | 5 | | 0.046075 |
|
||
| 7 2 | 1 1 | 3 | | -0.046075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.683905 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.683905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.033840
|
||
|
||
|
||
Printed all double excitations greater than 0.197116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2692 % / 0.6585 %
|
||
|
||
||T1||/||T2|| : 10.3342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.690101 |
|
||
| 3 6 | 1 1 | 8 | | 0.690101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.027692 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.027692 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.023785 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.023785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019263
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.330288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.905042 24.627453
|
||
2 1.133586 30.846432
|
||
3 1.330282 36.198813
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.701628466527410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0960 % / 99.1818 %
|
||
|
||
||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 7 | 1 1 | 10 | | -0.052516 |
|
||
| 3 6 | 1 1 | 8 | | -0.052516 |
|
||
| 6 3 | 1 1 | 5 | | 0.023848 |
|
||
| 7 2 | 1 1 | 3 | | 0.023848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694730 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.016997
|
||
|
||
|
||
Printed all double excitations greater than 0.199276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1114 % / 97.0136 %
|
||
|
||
||T1||/||T2|| : 0.1720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.109025 |
|
||
| 3 6 | 1 1 | 8 | | -0.109025 |
|
||
| 6 3 | 1 1 | 5 | | 0.046139 |
|
||
| 7 2 | 1 1 | 3 | | -0.046139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.683845 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.683845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.033911
|
||
|
||
|
||
Printed all double excitations greater than 0.197104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2692 % / 0.6585 %
|
||
|
||
||T1||/||T2|| : 10.3340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.690101 |
|
||
| 3 6 | 1 1 | 8 | | 0.690101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.027692 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.027692 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.023785 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.023785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019264
|
||
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= 1.133586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.908671 24.726185
|
||
2 1.143948 31.128402
|
||
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= 1.143948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.908485 24.721130
|
||
2 1.143431 31.114347
|
||
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= 1.143431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.908494 24.721379
|
||
2 1.143456 31.115029
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.888454099568833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0958 % / 99.1690 %
|
||
|
||
||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 7 | 1 1 | 10 | | -0.053085 |
|
||
| 3 6 | 1 1 | 8 | | -0.053085 |
|
||
| 6 3 | 1 1 | 5 | | 0.023942 |
|
||
| 7 2 | 1 1 | 3 | | 0.023942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694696 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.017149
|
||
|
||
|
||
Printed all double excitations greater than 0.199263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1121 % / 96.6862 %
|
||
|
||
||T1||/||T2|| : 0.1819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.115674 |
|
||
| 3 6 | 1 1 | 8 | | -0.115674 |
|
||
| 6 3 | 1 1 | 5 | | 0.047623 |
|
||
| 7 2 | 1 1 | 3 | | -0.047623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.682364 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.682364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.035787
|
||
|
||
|
||
Printed all double excitations greater than 0.196772
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.908494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.912520 24.830940
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.912520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.912455 24.829154
|
||
|
||
Converged root to diff. 0.000066 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.119455776836048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0956 % / 99.1542 %
|
||
|
||
||T1||/||T2|| : 0.0869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.053727 |
|
||
| 3 6 | 1 1 | 8 | | -0.053727 |
|
||
| 6 3 | 1 1 | 5 | | 0.024046 |
|
||
| 7 2 | 1 1 | 3 | | 0.024046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694657 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.017322
|
||
|
||
|
||
Printed all double excitations greater than 0.199248
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6470960898
|
||
Total MP2 energy: -199.0183680150
|
||
Total CC2 energy: -199.0205629671
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.1859354 | 32.27094 | 260282.736 | 95.37 |
|
||
| ^1Ag | 2 | 1.5365923 | 41.81280 | 337243.034 | 97.97 |
|
||
| ^1Ag | 3 | 1.6103071 | 43.81868 | 353421.549 | 94.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.0875093 | 29.59263 | 238680.692 | 99.11 |
|
||
| ^3Ag | 2 | 1.3978796 | 38.03824 | 306799.111 | 99.74 |
|
||
| ^3Ag | 3 | 1.4731106 | 40.08538 | 323310.393 | 99.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3751149 | 10.20740 | 82328.198 | 97.52 |
|
||
| ^1B3u | 2 | 1.3166589 | 35.82811 | 288973.226 | 96.16 |
|
||
| ^1B3u | 3 | 1.6972429 | 46.18433 | 372501.760 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3116248 | 8.47974 | 68393.729 | 99.24 |
|
||
| ^3B3u | 2 | 1.2887827 | 35.06956 | 282855.096 | 98.76 |
|
||
| ^3B3u | 3 | 1.6712789 | 45.47781 | 366803.328 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3751149 | 10.20740 | 82328.198 | 97.52 |
|
||
| ^1B2u | 2 | 1.3166589 | 35.82811 | 288973.226 | 96.16 |
|
||
| ^1B2u | 3 | 1.6972429 | 46.18433 | 372501.760 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3116248 | 8.47974 | 68393.729 | 99.24 |
|
||
| ^3B2u | 2 | 1.2887827 | 35.06956 | 282855.096 | 98.76 |
|
||
| ^3B2u | 3 | 1.6712789 | 45.47781 | 366803.328 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.5247149 | 41.48960 | 334636.238 | 98.31 |
|
||
| ^1B1g | 2 | 1.5365922 | 41.81280 | 337243.001 | 97.65 |
|
||
| ^1B1g | 3 | 1.6545366 | 45.02223 | 363128.796 | 94.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.4731111 | 40.08539 | 323310.515 | 99.59 |
|
||
| ^3B1g | 2 | 1.5250207 | 41.49793 | 334703.363 | 99.27 |
|
||
| ^3B1g | 3 | 1.6393875 | 44.61000 | 359803.970 | 97.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8196226 | 22.30306 | 179886.361 | 97.44 |
|
||
| ^1B1u | 2 | 1.3788544 | 37.52054 | 302623.553 | 97.47 |
|
||
| ^1B1u | 3 | 1.4725666 | 40.07057 | 323191.001 | 95.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5829551 | 15.86302 | 127943.865 | 99.55 |
|
||
| ^3B1u | 2 | 1.2642647 | 34.40239 | 277474.027 | 99.40 |
|
||
| ^3B1u | 3 | 1.3305286 | 36.20553 | 292017.275 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6381149 | 17.36399 | 140050.027 | 96.40 |
|
||
| ^1B2g | 2 | 1.4948549 | 40.67707 | 328082.730 | 97.72 |
|
||
| ^1B2g | 3 | 1.5766241 | 42.90212 | 346028.987 | 96.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5868139 | 15.96802 | 128790.774 | 99.06 |
|
||
| ^3B2g | 2 | 1.4435992 | 39.28233 | 316833.396 | 99.36 |
|
||
| ^3B2g | 3 | 1.5550226 | 42.31432 | 341288.008 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6381149 | 17.36399 | 140050.027 | 96.40 |
|
||
| ^1B3g | 2 | 1.4948549 | 40.67707 | 328082.730 | 97.72 |
|
||
| ^1B3g | 3 | 1.5766241 | 42.90212 | 346028.987 | 96.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5868139 | 15.96802 | 128790.774 | 99.06 |
|
||
| ^3B3g | 2 | 1.4435992 | 39.28233 | 316833.396 | 99.36 |
|
||
| ^3B3g | 3 | 1.5550226 | 42.31432 | 341288.008 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.3714744 | 37.31972 | 301003.842 | 97.62 |
|
||
| ^1Au | 2 | 1.3788546 | 37.52054 | 302623.597 | 97.47 |
|
||
| ^1Au | 3 | 1.8073078 | 49.17935 | 396658.219 | 95.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.3305289 | 36.20553 | 292017.344 | 99.19 |
|
||
| ^3Au | 2 | 1.3719839 | 37.33358 | 301115.648 | 99.02 |
|
||
| ^3Au | 3 | 1.7846013 | 48.56147 | 391674.704 | 97.97 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.8346275524
|
||
2 ^1Ag -197.4839706289
|
||
3 ^1Ag -197.4102558903
|
||
1 ^3Ag -197.9330537059
|
||
2 ^3Ag -197.6226833469
|
||
3 ^3Ag -197.5474524109
|
||
1 ^1B3u -198.6454480913
|
||
2 ^1B3u -197.7039040594
|
||
3 ^1B3u -197.3233200498
|
||
1 ^3B3u -198.7089382055
|
||
2 ^3B3u -197.7317803084
|
||
3 ^3B3u -197.3492840177
|
||
1 ^1B2u -198.6454480913
|
||
2 ^1B2u -197.7039040594
|
||
3 ^1B2u -197.3233200498
|
||
1 ^3B2u -198.7089382055
|
||
2 ^3B2u -197.7317803084
|
||
3 ^3B2u -197.3492840177
|
||
1 ^1B1g -197.4958480667
|
||
2 ^1B1g -197.4839707777
|
||
3 ^1B1g -197.3660264166
|
||
1 ^3B1g -197.5474518566
|
||
2 ^3B1g -197.4955422213
|
||
3 ^3B1g -197.3811754390
|
||
1 ^1B1u -198.2009403894
|
||
2 ^1B1u -197.6417085930
|
||
3 ^1B1u -197.5479964032
|
||
1 ^3B1u -198.4376078204
|
||
2 ^3B1u -197.7562982631
|
||
3 ^3B1u -197.6900343524
|
||
1 ^1B2g -198.3824480852
|
||
2 ^1B2g -197.5257080441
|
||
3 ^1B2g -197.4439388809
|
||
1 ^3B2g -198.4337490179
|
||
2 ^3B2g -197.5769637846
|
||
3 ^3B2g -197.4655403707
|
||
1 ^1B3g -198.3824480852
|
||
2 ^1B3g -197.5257080441
|
||
3 ^1B3g -197.4439388809
|
||
1 ^3B3g -198.4337490179
|
||
2 ^3B3g -197.5769637846
|
||
3 ^3B3g -197.4655403707
|
||
1 ^1Au -197.6490885387
|
||
2 ^1Au -197.6417083900
|
||
3 ^1Au -197.2132551223
|
||
1 ^3Au -197.6900340378
|
||
2 ^3Au -197.6485791130
|
||
3 ^3Au -197.2359616899
|
||
|
||
|
||
Total SCF energy: -198.6470960898
|
||
Total RSTAR energy: -199.0205629671
|
||
Total CCSD energy: -199.0264534369
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8827845 | 24.02179 | 193748.812 | 0.32 |
|
||
| ^1Ag | 2 | 0.8929769 | 24.29914 | 195985.763 | 4.49 |
|
||
| ^1Ag | 3 | 1.1583342 | 31.51988 | 254224.975 | 89.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.0775259 | 29.32097 | 236489.591 | 98.83 |
|
||
| ^3Ag | 2 | 1.3915501 | 37.86600 | 305409.940 | 99.66 |
|
||
| ^3Ag | 3 | 1.4684524 | 39.95862 | 322288.050 | 99.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3731552 | 10.15407 | 81898.108 | 96.67 |
|
||
| ^1B3u | 2 | 1.3098515 | 35.64287 | 287479.166 | 93.50 |
|
||
| ^1B3u | 3 | 1.4735963 | 40.09860 | 323417.012 | 3.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3087686 | 8.40202 | 67766.882 | 99.10 |
|
||
| ^3B3u | 2 | 1.2816791 | 34.87626 | 281296.036 | 98.28 |
|
||
| ^3B3u | 3 | 1.4371317 | 39.10634 | 315413.937 | 9.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3731552 | 10.15407 | 81898.108 | 96.67 |
|
||
| ^1B2u | 2 | 1.3098515 | 35.64287 | 287479.166 | 93.50 |
|
||
| ^1B2u | 3 | 1.4735963 | 40.09860 | 323417.012 | 3.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3087686 | 8.40202 | 67766.882 | 99.10 |
|
||
| ^3B2u | 2 | 1.2816791 | 34.87626 | 281296.036 | 98.28 |
|
||
| ^3B2u | 3 | 1.4371317 | 39.10634 | 315413.937 | 9.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8827848 | 24.02180 | 193748.867 | 0.17 |
|
||
| ^1B1g | 2 | 1.5223747 | 41.42592 | 334122.634 | 98.21 |
|
||
| ^1B1g | 3 | 1.5306548 | 41.65124 | 335939.901 | 88.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8572102 | 23.32588 | 188135.889 | 0.66 |
|
||
| ^3B1g | 2 | 1.4684540 | 39.95867 | 322288.401 | 99.55 |
|
||
| ^3B1g | 3 | 1.4958093 | 40.70304 | 328292.201 | 68.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8165613 | 22.21976 | 179214.480 | 96.39 |
|
||
| ^1B1u | 2 | 1.3746111 | 37.40507 | 301692.265 | 90.56 |
|
||
| ^1B1u | 3 | 1.4105145 | 38.38205 | 309572.150 | 41.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5764111 | 15.68494 | 126507.615 | 99.47 |
|
||
| ^3B1u | 2 | 1.0137808 | 27.58638 | 222499.174 | 1.22 |
|
||
| ^3B1u | 3 | 1.0172430 | 27.68059 | 223259.033 | 2.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6241443 | 16.98383 | 136983.841 | 92.89 |
|
||
| ^1B2g | 2 | 1.2668299 | 34.47220 | 278037.030 | 5.55 |
|
||
| ^1B2g | 3 | 1.4851603 | 40.41327 | 325955.008 | 94.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5804864 | 15.79584 | 127402.034 | 98.65 |
|
||
| ^3B2g | 2 | 1.1993337 | 32.63553 | 263223.329 | 11.81 |
|
||
| ^3B2g | 3 | 1.4341369 | 39.02485 | 314756.675 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6241443 | 16.98383 | 136983.841 | 92.89 |
|
||
| ^1B3g | 2 | 1.2668299 | 34.47220 | 278037.030 | 5.55 |
|
||
| ^1B3g | 3 | 1.4851603 | 40.41327 | 325955.008 | 94.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5804864 | 15.79584 | 127402.034 | 98.65 |
|
||
| ^3B3g | 2 | 1.1993337 | 32.63553 | 263223.329 | 11.81 |
|
||
| ^3B3g | 3 | 1.4341369 | 39.02485 | 314756.675 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.0089447 | 27.45478 | 221437.773 | 0.28 |
|
||
| ^1Au | 2 | 1.3738294 | 37.38380 | 301520.701 | 97.38 |
|
||
| ^1Au | 3 | 1.3746111 | 37.40507 | 301692.265 | 90.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.0137811 | 27.58639 | 222499.223 | 1.22 |
|
||
| ^3Au | 2 | 1.3314243 | 36.22990 | 292213.861 | 99.18 |
|
||
| ^3Au | 3 | 1.3380267 | 36.40956 | 293662.917 | 66.61 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1436688874
|
||
2 ^1Ag -198.1334765861
|
||
3 ^1Ag -197.8681192117
|
||
1 ^3Ag -197.9489275651
|
||
2 ^3Ag -197.6349033478
|
||
3 ^3Ag -197.5580010213
|
||
1 ^1B3u -198.6532981965
|
||
2 ^1B3u -197.7166019656
|
||
3 ^1B3u -197.5528570885
|
||
1 ^3B3u -198.7176848001
|
||
2 ^3B3u -197.7447743807
|
||
3 ^3B3u -197.5893217816
|
||
1 ^1B2u -198.6532981965
|
||
2 ^1B2u -197.7166019656
|
||
3 ^1B2u -197.5528570885
|
||
1 ^3B2u -198.7176848001
|
||
2 ^3B2u -197.7447743807
|
||
3 ^3B2u -197.5893217816
|
||
1 ^1B1g -198.1436686370
|
||
2 ^1B1g -197.5040786887
|
||
3 ^1B1g -197.4957986084
|
||
1 ^3B1g -198.1692432476
|
||
2 ^3B1g -197.5579994223
|
||
3 ^3B1g -197.5306440962
|
||
1 ^1B1u -198.2098921781
|
||
2 ^1B1u -197.6518423217
|
||
3 ^1B1u -197.6159389245
|
||
1 ^3B1u -198.4500423247
|
||
2 ^3B1u -198.0126725967
|
||
3 ^3B1u -198.0092104255
|
||
1 ^1B2g -198.4023091291
|
||
2 ^1B2g -197.7596235019
|
||
3 ^1B2g -197.5412931306
|
||
1 ^3B2g -198.4459670523
|
||
2 ^3B2g -197.8271196905
|
||
3 ^3B2g -197.5923164877
|
||
1 ^1B3g -198.4023091291
|
||
2 ^1B3g -197.7596235019
|
||
3 ^1B3g -197.5412931306
|
||
1 ^3B3g -198.4459670523
|
||
2 ^3B3g -197.8271196905
|
||
3 ^3B3g -197.5923164877
|
||
1 ^1Au -198.0175086958
|
||
2 ^1Au -197.6526240229
|
||
3 ^1Au -197.6518423219
|
||
1 ^3Au -198.0126723753
|
||
2 ^3Au -197.6950291104
|
||
3 ^3Au -197.6884267246
|
||
|
||
|
||
Total SCF energy: -198.6470960898
|
||
Total RSTAR energy: -199.0264534369
|
||
Total CC3 energy: -199.0319104170
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7615203 | 20.72202 | 167134.391 | 0.23 |
|
||
| ^1Ag | 2 | 0.7799768 | 21.22425 | 171185.110 | 2.46 |
|
||
| ^1Ag | 3 | 1.1400269 | 31.02171 | 250206.972 | 84.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.0772279 | 29.31286 | 236424.187 | 98.71 |
|
||
| ^3Ag | 2 | 1.3897286 | 37.81644 | 305010.165 | 99.62 |
|
||
| ^3Ag | 3 | 1.4661786 | 39.89675 | 321789.011 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3726609 | 10.14062 | 81789.613 | 96.27 |
|
||
| ^1B3u | 2 | 1.3073139 | 35.57382 | 286922.236 | 86.17 |
|
||
| ^1B3u | 3 | 1.3566406 | 36.91607 | 297748.200 | 7.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3088559 | 8.40440 | 67786.043 | 99.01 |
|
||
| ^3B3u | 2 | 1.2799911 | 34.83033 | 280925.568 | 96.88 |
|
||
| ^3B3u | 3 | 1.3221662 | 35.97797 | 290181.946 | 16.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3726609 | 10.14062 | 81789.613 | 96.27 |
|
||
| ^1B2u | 2 | 1.3073139 | 35.57382 | 286922.236 | 86.17 |
|
||
| ^1B2u | 3 | 1.3566406 | 36.91607 | 297748.200 | 7.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3088559 | 8.40440 | 67786.043 | 99.01 |
|
||
| ^3B2u | 2 | 1.2799911 | 34.83033 | 280925.568 | 96.88 |
|
||
| ^3B2u | 3 | 1.3221662 | 35.97797 | 290181.946 | 16.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7615199 | 20.72201 | 167134.293 | 0.12 |
|
||
| ^1B1g | 2 | 1.3910958 | 37.85364 | 305310.239 | 1.47 |
|
||
| ^1B1g | 3 | 1.5205747 | 41.37694 | 333727.567 | 98.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7295563 | 19.85224 | 160119.089 | 0.44 |
|
||
| ^3B1g | 2 | 1.3262631 | 36.08945 | 291081.104 | 3.43 |
|
||
| ^3B1g | 3 | 1.4661805 | 39.89680 | 321789.417 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8102874 | 22.04904 | 177837.521 | 96.01 |
|
||
| ^1B1u | 2 | 1.2322131 | 33.53023 | 270439.524 | 1.80 |
|
||
| ^1B1u | 3 | 1.2636205 | 34.38486 | 277332.632 | 10.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5754947 | 15.66001 | 126306.482 | 99.43 |
|
||
| ^3B1u | 2 | 0.9124556 | 24.82918 | 200260.854 | 0.75 |
|
||
| ^3B1u | 3 | 0.9166041 | 24.94207 | 201171.350 | 1.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6202065 | 16.87668 | 136119.590 | 90.68 |
|
||
| ^1B2g | 2 | 1.1505677 | 31.30854 | 252520.425 | 6.10 |
|
||
| ^1B2g | 3 | 1.4787660 | 40.23927 | 324551.627 | 92.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5788724 | 15.75192 | 127047.807 | 98.28 |
|
||
| ^3B2g | 2 | 1.0781113 | 29.33690 | 236618.080 | 11.92 |
|
||
| ^3B2g | 3 | 1.4300894 | 38.91471 | 313868.343 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6202065 | 16.87668 | 136119.590 | 90.68 |
|
||
| ^1B3g | 2 | 1.1505677 | 31.30854 | 252520.425 | 6.10 |
|
||
| ^1B3g | 3 | 1.4787660 | 40.23927 | 324551.627 | 92.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5788724 | 15.75192 | 127047.807 | 98.28 |
|
||
| ^3B3g | 2 | 1.0781113 | 29.33690 | 236618.080 | 11.92 |
|
||
| ^3B3g | 3 | 1.4300894 | 38.91471 | 313868.343 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9071182 | 24.68394 | 199089.436 | 0.18 |
|
||
| ^1Au | 2 | 1.2322179 | 33.53036 | 270440.577 | 1.80 |
|
||
| ^1Au | 3 | 1.3729989 | 37.36120 | 301338.435 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9124546 | 24.82915 | 200260.644 | 0.75 |
|
||
| ^3Au | 2 | 1.1434563 | 31.11503 | 250959.651 | 3.20 |
|
||
| ^3Au | 3 | 1.3302820 | 36.19881 | 291963.138 | 99.07 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.2703900922
|
||
2 ^1Ag -198.2519336591
|
||
3 ^1Ag -197.8918835578
|
||
1 ^3Ag -197.9546825491
|
||
2 ^3Ag -197.6421818363
|
||
3 ^3Ag -197.5657317877
|
||
1 ^1B3u -198.6592495165
|
||
2 ^1B3u -197.7245965077
|
||
3 ^1B3u -197.6752697856
|
||
1 ^3B3u -198.7230544768
|
||
2 ^3B3u -197.7519193373
|
||
3 ^3B3u -197.7097441733
|
||
1 ^1B2u -198.6592495165
|
||
2 ^1B2u -197.7245965077
|
||
3 ^1B2u -197.6752697856
|
||
1 ^3B2u -198.7230544768
|
||
2 ^3B2u -197.7519193373
|
||
3 ^3B2u -197.7097441733
|
||
1 ^1B1g -198.2703905393
|
||
2 ^1B1g -197.6408145970
|
||
3 ^1B1g -197.5113357256
|
||
1 ^3B1g -198.3023541618
|
||
2 ^3B1g -197.7056473106
|
||
3 ^3B1g -197.5657299409
|
||
1 ^1B1u -198.2216230415
|
||
2 ^1B1u -197.7996972672
|
||
3 ^1B1u -197.7682899553
|
||
1 ^3B1u -198.4564157351
|
||
2 ^3B1u -198.1194548176
|
||
3 ^3B1u -198.1153062969
|
||
1 ^1B2g -198.4117039259
|
||
2 ^1B2g -197.8813426937
|
||
3 ^1B2g -197.5531443822
|
||
1 ^3B2g -198.4530380113
|
||
2 ^3B2g -197.9537991055
|
||
3 ^3B2g -197.6018210099
|
||
1 ^1B3g -198.4117039259
|
||
2 ^1B3g -197.8813426937
|
||
3 ^1B3g -197.5531443822
|
||
1 ^3B3g -198.4530380113
|
||
2 ^3B3g -197.9537991055
|
||
3 ^3B3g -197.6018210099
|
||
1 ^1Au -198.1247921924
|
||
2 ^1Au -197.7996924713
|
||
3 ^1Au -197.6589114707
|
||
1 ^3Au -198.1194557768
|
||
2 ^3Au -197.8884540996
|
||
3 ^3Au -197.7016284665
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1468.490 268.344
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:05:55 2019
|
||
Host name : nazare073.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 24 minutes 29 seconds
|
||
Total wall time used in DALTON: 4 minutes 28 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:05:55 2019
|
||
Host name : nazare073.cluster
|