16093 lines
668 KiB
Plaintext
16093 lines
668 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 Jan 22 20:06:08 2020
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Host name : nazare085.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.500
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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-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.25000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
|
||
|
||
|
||
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: 1.322943 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.322943
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 16.625296 0.000000 1.000000 0.000000
|
||
IC 16.625296 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 30398.20 MHz ( 1.013975 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 32.400000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.59 seconds
|
||
Total CPU time used in HERMIT: 2.79 seconds
|
||
Total wall time used in HERMIT: 0.71 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
|
||
-26.386807 -1.835363 -0.786434
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.812563
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.812563
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.387235 -1.433636 -0.540925
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.647437
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.647437
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:06:09 2020
|
||
Host name : nazare085.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 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 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 )
|
||
CPU time used in FORMSUP is 0.24 seconds
|
||
WALL time used in FORMSUP is 0.24 seconds
|
||
@ 1 -198.613471848 2.45D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000666
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.765582390 5.20D-01 -1.52D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998181
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.774003728 1.08D-01 -8.42D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000707
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.774821704 3.89D-02 -8.18D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999681
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.774893950 7.34D-03 -7.22D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000002
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.774896662 8.22D-04 -2.71D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999949
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.774896710 9.62D-05 -4.76D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999952
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.774896711 9.79D-06 -6.79D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999952
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.774896711 8.17D-07 -8.19D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.774896710699 8.17D-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 -26.41941005 -1.81526784 -0.78604813 0.45632021 0.64638249
|
||
1.41342039 1.96712183 1.99981280 2.38401607 4.08758044
|
||
4.19266224 5.07512923 5.20130490 5.25348796 6.56581595
|
||
10.75639080 11.42809960 11.82689436 11.90490886 14.50499945
|
||
14.64278650 14.88864642 15.02100890
|
||
|
||
2 B3u -0.83179801 0.55206443 1.44801777 2.07908197 4.13800512
|
||
4.37265144 5.12007932 5.48470146 11.23105799 11.75744205
|
||
14.30392160 14.75924287 15.10962077 15.52541216 31.23223931
|
||
33.86911141
|
||
|
||
3 B2u -0.83179801 0.55206443 1.44801777 2.07908197 4.13800512
|
||
4.37265144 5.12007932 5.48470146 11.23105799 11.75744205
|
||
14.30392160 14.75924287 15.10962077 15.52541216 31.23223931
|
||
33.86911141
|
||
|
||
4 B1g 1.41342039 4.08758044 5.20130490 11.42809960 11.90490886
|
||
14.88864642 15.02100890 31.19124607
|
||
|
||
5 B1u -26.41910223 -1.47136095 0.16040932 0.54242732 0.91875817
|
||
1.75643306 2.00882669 2.36888899 3.55444099 5.02854392
|
||
5.02936385 5.35680126 5.42092776 6.42112421 7.90544212
|
||
11.38101017 11.92540769 12.43061398 13.12271921 14.35970479
|
||
14.91549176 15.52744092
|
||
|
||
6 B2g -0.64673588 0.66639178 2.13742597 2.41410637 4.60266276
|
||
5.23808968 5.43960894 6.33660755 11.99508903 13.14892061
|
||
14.41676915 15.07008863 15.22212838 16.48715689 31.66183168
|
||
34.21747208
|
||
|
||
7 B3g -0.64673588 0.66639178 2.13742597 2.41410637 4.60266276
|
||
5.23808968 5.43960894 6.33660755 11.99508903 13.14892061
|
||
14.41676915 15.07008863 15.22212838 16.48715689 31.66183168
|
||
34.21747208
|
||
|
||
8 Au 1.75643306 5.02936385 5.42092776 11.92540769 12.43061398
|
||
14.91549176 15.52744092 31.38883378
|
||
|
||
E(LUMO) : 0.16040932 au (symmetry 5)
|
||
- E(HOMO) : -0.64673588 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.80714520 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.636 0.344
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.774896710699
|
||
@ Nuclear repulsion: 32.400000000000
|
||
@ Electronic energy: -231.174896710699
|
||
|
||
@ Final gradient norm: 0.000000816701
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:06:09 2020
|
||
Host name : nazare085.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7083 -0.0067 0.0037 0.0878 0.0228 0.0000 -0.2350
|
||
2 F :s 0.0046 0.6391 0.1874 0.0615 0.0535 0.0000 -1.3579
|
||
3 F :s -0.0001 0.0022 -0.0112 -0.8718 -0.2387 -0.0000 2.3257
|
||
4 F :s -0.0015 0.0017 0.0005 0.0521 0.0012 0.0000 -2.4772
|
||
5 F :s -0.0018 -0.0409 0.1266 3.0965 0.4928 -0.0000 -3.6236
|
||
6 F :pz -0.0056 -0.1098 0.6388 -0.1045 0.2090 -0.0000 -0.0438
|
||
7 F :pz 0.0028 -0.0075 -0.0046 0.1089 -0.5884 0.0000 0.1126
|
||
8 F :pz 0.0035 0.0109 0.0197 -0.5367 2.7022 -0.0000 -0.3615
|
||
9 F :pz 0.0013 0.0180 -0.0245 0.2890 -1.3825 0.0000 0.2411
|
||
10 F :dxx -0.0006 0.0012 0.0008 -0.0318 -0.0065 -0.0038 0.0776
|
||
11 F :dyy -0.0006 0.0012 0.0008 -0.0318 -0.0065 0.0038 0.0776
|
||
12 F :dzz -0.0001 0.0024 -0.0031 -0.0330 -0.0132 -0.0000 0.0783
|
||
13 F :dxx 0.0012 -0.0019 -0.0002 -0.0599 -0.0173 -0.0265 0.1781
|
||
14 F :dyy 0.0012 -0.0019 -0.0002 -0.0599 -0.0173 0.0265 0.1781
|
||
15 F :dzz -0.0007 0.0008 -0.0027 -0.0586 -0.0063 -0.0000 0.1310
|
||
16 F :dxx 0.0000 0.0008 -0.0062 -0.5743 -0.1623 -0.3438 1.3619
|
||
17 F :dyy 0.0000 0.0008 -0.0062 -0.5743 -0.1623 0.3438 1.3619
|
||
18 F :dzz 0.0001 0.0083 -0.0249 -0.5774 -0.1626 -0.0000 1.1396
|
||
19 F :fxxz -0.0001 0.0002 -0.0004 0.0027 -0.0144 -0.0005 0.0017
|
||
20 F :fyyz -0.0001 0.0002 -0.0004 0.0027 -0.0144 0.0005 0.0017
|
||
21 F :fzzz -0.0001 -0.0002 0.0006 0.0028 -0.0128 0.0000 0.0022
|
||
22 F :fxxz -0.0002 -0.0006 -0.0030 0.0544 -0.2842 0.0083 0.0474
|
||
23 F :fyyz -0.0002 -0.0006 -0.0030 0.0544 -0.2842 -0.0083 0.0474
|
||
24 F :fzzz -0.0002 -0.0036 0.0016 0.0563 -0.2791 0.0000 0.0440
|
||
25 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0025 0.0071 0.0261
|
||
26 F :g500 -0.0003 0.0004 0.0001 -0.0213 -0.0051 0.0000 0.0522
|
||
27 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 0.0069 0.0537
|
||
28 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0025 -0.0071 0.0261
|
||
29 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 -0.0069 0.0537
|
||
30 F :g500 0.0000 0.0008 -0.0010 -0.0111 -0.0057 -0.0000 0.0313
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.0305 0.0232 -0.0000 0.0661 -0.3943 -0.0000
|
||
2 F :s -0.2859 0.2160 -0.0000 -0.0564 -0.8797 -0.0000
|
||
3 F :s 0.2512 -0.2913 -0.0000 -1.2104 5.2568 -0.0000
|
||
4 F :s -0.6460 0.7982 0.0000 2.2626 -8.5278 0.0000
|
||
5 F :s -0.0407 -0.1444 0.0000 0.3561 -2.7487 0.0000
|
||
6 F :pz -0.2561 -0.6658 -0.0000 0.5762 0.2784 0.0000
|
||
7 F :pz -1.0954 -1.5254 0.0000 -0.4859 -0.4006 -0.0000
|
||
8 F :pz 4.8691 5.9955 0.0000 1.8024 2.1552 -0.0000
|
||
9 F :pz -1.0042 -0.4528 0.0000 -0.2039 -0.2267 -0.0000
|
||
10 F :dxx 0.0073 -0.0068 -0.0006 -0.0570 0.1588 0.0737
|
||
11 F :dyy 0.0073 -0.0068 0.0006 -0.0570 0.1588 -0.0737
|
||
12 F :dzz 0.0066 -0.0079 0.0000 0.0204 0.1817 0.0000
|
||
13 F :dxx -0.0116 -0.0069 0.0088 -0.0743 0.3983 0.0222
|
||
14 F :dyy -0.0116 -0.0069 -0.0088 -0.0743 0.3983 -0.0222
|
||
15 F :dzz 0.0979 -0.0397 -0.0000 -0.1407 0.3574 -0.0000
|
||
16 F :dxx -0.1213 0.0327 0.0512 -0.1228 1.3971 -0.2310
|
||
17 F :dyy -0.1213 0.0327 -0.0512 -0.1228 1.3971 0.2310
|
||
18 F :dzz 0.5010 -0.3368 0.0000 -0.4853 1.3632 -0.0000
|
||
19 F :fxxz -0.0228 -0.0274 -0.0327 -0.0206 -0.0235 -0.0001
|
||
20 F :fyyz -0.0228 -0.0274 0.0327 -0.0206 -0.0235 0.0001
|
||
21 F :fzzz -0.0245 -0.0255 -0.0000 -0.0141 -0.0205 0.0000
|
||
22 F :fxxz -0.5288 -0.6660 0.3421 -0.2016 -0.2929 -0.0097
|
||
23 F :fyyz -0.5288 -0.6660 -0.3421 -0.2016 -0.2929 0.0097
|
||
24 F :fzzz -0.5081 -0.6986 -0.0000 -0.4011 -0.3584 0.0000
|
||
25 F :g500 0.0072 -0.0068 -0.0010 -0.0295 0.0554 0.0476
|
||
26 F :g500 0.0145 -0.0135 -0.0000 -0.0589 0.1108 0.0000
|
||
27 F :g500 0.0010 0.0018 -0.0069 0.0012 0.1211 0.0510
|
||
28 F :g500 0.0072 -0.0068 0.0010 -0.0295 0.0554 -0.0476
|
||
29 F :g500 0.0010 0.0018 0.0069 0.0012 0.1211 -0.0510
|
||
30 F :g500 -0.0089 0.0021 0.0000 0.0247 0.0709 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6814 0.3318 -0.1851 -0.7102 0.1498 0.0000 -0.5761
|
||
2 F :px -0.0054 -0.5031 -0.0863 -1.6177 -0.3403 -0.0000 1.2547
|
||
3 F :px 0.0026 2.3867 0.3636 6.9689 1.6676 0.0000 -6.8073
|
||
4 F :px -0.0248 -1.0820 -0.0246 -0.6697 -0.2270 -0.0000 0.6607
|
||
5 F :dxz -0.0022 -0.0008 -0.0089 0.0013 0.0507 -0.0000 0.0242
|
||
6 F :dxz -0.0031 -0.0015 -0.0634 0.0139 -0.0384 -0.0000 0.0146
|
||
7 F :dxz -0.0131 -0.0231 -0.6169 0.1524 -0.2364 0.0000 -0.1059
|
||
8 F :fxxx 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 0.0141 0.0702
|
||
9 F :fxyy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 -0.0422 0.0702
|
||
10 F :fxzz 0.0009 -0.0113 0.0015 -0.0324 0.0135 0.0000 0.0783
|
||
11 F :fxxx -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 -0.1488 1.0436
|
||
12 F :fxyy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 0.4463 1.0436
|
||
13 F :fxzz 0.0035 -0.2514 -0.0543 -0.7621 -0.6063 -0.0000 0.9437
|
||
14 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 0.0018 0.0141
|
||
15 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 -0.0053 0.0141
|
||
16 F :g500 -0.0008 0.0004 0.0125 -0.0025 0.0434 -0.0000 0.0127
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0207 0.2434 0.0000 5.3028
|
||
2 F :px -0.0395 -0.2274 -0.0000 -2.5163
|
||
3 F :px 0.3799 0.3501 -0.0000 -5.7948
|
||
4 F :px -0.0240 -0.0962 -0.0000 -1.0790
|
||
5 F :dxz 0.1493 -0.0144 0.0000 -0.0248
|
||
6 F :dxz 0.0046 0.4411 -0.0000 0.3411
|
||
7 F :dxz -0.4394 -0.0228 -0.0000 0.0002
|
||
8 F :fxxx -0.0050 -0.0070 -0.0018 0.0485
|
||
9 F :fxyy -0.0050 -0.0070 0.0055 0.0485
|
||
10 F :fxzz -0.0151 0.0148 0.0000 0.0264
|
||
11 F :fxxx -0.1191 -0.0511 -0.0031 0.5648
|
||
12 F :fxyy -0.1191 -0.0511 0.0094 0.5648
|
||
13 F :fxzz 0.0965 -0.1060 0.0000 0.5594
|
||
14 F :g500 0.0878 0.1107 -0.1437 -0.0549
|
||
15 F :g500 0.0878 0.1107 0.4312 -0.0549
|
||
16 F :g500 0.1088 -0.2541 0.0000 -0.0259
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6814 0.3318 -0.1851 -0.7102 0.1498 -0.0000 -0.5761
|
||
2 F :py -0.0054 -0.5031 -0.0863 -1.6177 -0.3403 -0.0000 1.2547
|
||
3 F :py 0.0026 2.3867 0.3636 6.9689 1.6676 0.0000 -6.8073
|
||
4 F :py -0.0248 -1.0820 -0.0246 -0.6697 -0.2270 -0.0000 0.6607
|
||
5 F :dyz -0.0022 -0.0008 -0.0089 0.0013 0.0507 -0.0000 0.0242
|
||
6 F :dyz -0.0031 -0.0015 -0.0634 0.0139 -0.0384 -0.0000 0.0146
|
||
7 F :dyz -0.0131 -0.0231 -0.6169 0.1524 -0.2364 0.0000 -0.1059
|
||
8 F :fxxy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 -0.0422 0.0702
|
||
9 F :fyyy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 0.0141 0.0702
|
||
10 F :fyzz 0.0009 -0.0113 0.0015 -0.0324 0.0135 0.0000 0.0783
|
||
11 F :fxxy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 0.4463 1.0436
|
||
12 F :fyyy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 -0.1488 1.0436
|
||
13 F :fyzz 0.0035 -0.2514 -0.0543 -0.7621 -0.6063 -0.0000 0.9437
|
||
14 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 -0.0053 0.0141
|
||
15 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 0.0018 0.0141
|
||
16 F :g500 -0.0008 0.0004 0.0125 -0.0025 0.0434 -0.0000 0.0127
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0207 0.2434 -0.0000 5.3028
|
||
2 F :py -0.0395 -0.2274 0.0000 -2.5163
|
||
3 F :py 0.3799 0.3501 0.0000 -5.7948
|
||
4 F :py -0.0240 -0.0962 0.0000 -1.0790
|
||
5 F :dyz 0.1493 -0.0144 0.0000 -0.0248
|
||
6 F :dyz 0.0046 0.4411 -0.0000 0.3411
|
||
7 F :dyz -0.4394 -0.0228 -0.0000 0.0002
|
||
8 F :fxxy -0.0050 -0.0070 0.0055 0.0485
|
||
9 F :fyyy -0.0050 -0.0070 -0.0018 0.0485
|
||
10 F :fyzz -0.0151 0.0148 0.0000 0.0264
|
||
11 F :fxxy -0.1191 -0.0511 0.0094 0.5648
|
||
12 F :fyyy -0.1191 -0.0511 -0.0031 0.5648
|
||
13 F :fyzz 0.0965 -0.1060 -0.0000 0.5594
|
||
14 F :g500 0.0878 0.1107 0.4312 -0.0549
|
||
15 F :g500 0.0878 0.1107 -0.1437 -0.0549
|
||
16 F :g500 0.1088 -0.2541 -0.0000 -0.0259
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0077 -0.0011 0.1473 -0.0112 -0.0000 -0.1782 -0.0341
|
||
2 F :dxy 0.0531 0.0176 0.0444 0.0053 0.0000 3.9179 0.8825
|
||
3 F :dxy 0.6876 0.1024 -0.4621 -0.0168 0.0000 0.1083 -0.0033
|
||
4 F :fxyz 0.0009 -0.0653 -0.0002 0.0238 -0.0000 -0.1827 0.7861
|
||
5 F :fxyz -0.0167 0.6841 -0.0194 0.0493 0.0000 0.0772 -0.3066
|
||
6 F :g500 -0.0143 -0.0020 0.0953 -0.0758 -0.2041 -0.4979 -0.1067
|
||
7 F :g500 -0.0143 -0.0020 0.0953 -0.0758 0.2041 -0.4979 -0.1067
|
||
8 F :g500 -0.0137 -0.0138 0.1020 0.4538 -0.0000 -0.4865 -0.1374
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7856
|
||
2 F :dxy 15.3351
|
||
3 F :dxy -0.4302
|
||
6 F :g500 -1.6352
|
||
7 F :g500 -1.6352
|
||
8 F :g500 -1.6429
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7083 -0.0040 0.0014 0.0344 0.0931 0.0000 -0.1024
|
||
2 F :s 0.0043 0.7052 -0.2619 0.0558 0.1410 0.0000 -0.6056
|
||
3 F :s -0.0002 0.0088 -0.0088 -0.2784 -1.1941 -0.0000 0.8982
|
||
4 F :s -0.0012 0.0041 0.0461 0.1891 -1.1411 0.0000 -1.1285
|
||
5 F :s -0.0013 0.0138 -0.6580 -0.2770 9.8234 -0.0000 0.1294
|
||
6 F :pz -0.0054 0.1160 0.6786 -0.4347 0.0812 0.0000 -0.6923
|
||
7 F :pz 0.0032 -0.0008 0.0561 0.2794 -0.1971 -0.0000 -0.6551
|
||
8 F :pz 0.0017 -0.0165 -0.2878 -1.5313 0.9807 0.0000 3.3083
|
||
9 F :pz 0.0011 -0.0151 0.6428 1.6617 -3.0669 0.0000 -1.1479
|
||
10 F :dxx -0.0005 0.0022 -0.0022 -0.0114 -0.0354 -0.0026 0.0308
|
||
11 F :dyy -0.0005 0.0022 -0.0022 -0.0114 -0.0354 0.0026 0.0308
|
||
12 F :dzz -0.0001 0.0004 -0.0000 -0.0132 -0.0358 -0.0000 0.0347
|
||
13 F :dxx 0.0012 -0.0007 -0.0021 -0.0209 -0.0810 -0.0379 0.0618
|
||
14 F :dyy 0.0012 -0.0007 -0.0021 -0.0209 -0.0810 0.0379 0.0618
|
||
15 F :dzz -0.0009 -0.0005 0.0043 -0.0071 -0.1084 0.0000 0.0545
|
||
16 F :dxx 0.0000 0.0051 0.0107 -0.1175 -1.0553 -0.4049 0.3185
|
||
17 F :dyy 0.0000 0.0051 0.0107 -0.1175 -1.0553 0.4049 0.3185
|
||
18 F :dzz 0.0004 -0.0002 -0.0043 -0.3065 -0.9334 -0.0000 1.1051
|
||
19 F :fxxz -0.0001 -0.0000 0.0028 0.0121 -0.0047 0.0008 -0.0299
|
||
20 F :fyyz -0.0001 -0.0000 0.0028 0.0121 -0.0047 -0.0008 -0.0299
|
||
21 F :fzzz -0.0001 0.0002 0.0024 0.0084 -0.0030 0.0000 -0.0209
|
||
22 F :fxxz 0.0000 0.0007 0.0329 0.1526 -0.0903 -0.0076 -0.3659
|
||
23 F :fyyz 0.0000 0.0007 0.0329 0.1526 -0.0903 0.0076 -0.3659
|
||
24 F :fzzz -0.0001 0.0014 0.0377 0.1797 -0.1105 -0.0000 -0.4430
|
||
25 F :g500 -0.0002 0.0004 -0.0005 -0.0041 -0.0121 0.0085 0.0132
|
||
26 F :g500 -0.0003 0.0009 -0.0009 -0.0083 -0.0241 0.0000 0.0263
|
||
27 F :g500 -0.0001 0.0006 -0.0001 -0.0049 -0.0282 0.0080 0.0136
|
||
28 F :g500 -0.0002 0.0004 -0.0005 -0.0041 -0.0121 -0.0085 0.0132
|
||
29 F :g500 -0.0001 0.0006 -0.0001 -0.0049 -0.0282 -0.0080 0.0136
|
||
30 F :g500 0.0000 0.0001 0.0000 -0.0041 -0.0119 -0.0000 0.0088
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.2075 0.0523 0.1036 -0.0000 -0.3778
|
||
2 F :s -1.1946 0.2730 0.1449 -0.0000 -0.8629
|
||
3 F :s 2.5209 -1.2426 -1.0972 0.0000 6.1872
|
||
4 F :s -1.0704 0.9593 2.0558 -0.0000 -8.6985
|
||
5 F :s -10.1101 -0.1324 -1.2736 -0.0000 -7.8785
|
||
6 F :pz 0.1556 0.1140 -0.2612 -0.0000 0.1067
|
||
7 F :pz 0.2460 -3.9687 0.4705 0.0000 0.0996
|
||
8 F :pz -1.2133 15.7857 -3.9572 0.0000 -0.8519
|
||
9 F :pz 2.3946 0.0871 1.1904 0.0000 1.4855
|
||
10 F :dxx 0.0733 -0.0308 -0.0613 -0.0362 0.1478
|
||
11 F :dyy 0.0733 -0.0308 -0.0613 0.0362 0.1478
|
||
12 F :dzz 0.0646 0.0031 -0.0064 0.0000 0.1983
|
||
13 F :dxx 0.1952 -0.0459 -0.1064 -0.0102 0.4487
|
||
14 F :dyy 0.1952 -0.0459 -0.1064 0.0102 0.4487
|
||
15 F :dzz 0.1902 -0.2397 0.0161 0.0000 0.5791
|
||
16 F :dxx 1.9291 -0.3693 -0.0247 0.0731 2.1881
|
||
17 F :dyy 1.9291 -0.3693 -0.0247 -0.0731 2.1881
|
||
18 F :dzz 1.2100 -2.5598 -0.8367 0.0000 1.5593
|
||
19 F :fxxz 0.0084 -0.0237 0.0725 -0.0261 0.0120
|
||
20 F :fyyz 0.0084 -0.0237 0.0725 0.0261 0.0120
|
||
21 F :fzzz 0.0033 -0.0244 0.0532 -0.0000 0.0006
|
||
22 F :fxxz 0.1170 -1.4759 0.6342 0.3478 0.0978
|
||
23 F :fyyz 0.1170 -1.4759 0.6342 -0.3478 0.0978
|
||
24 F :fzzz 0.1630 -1.5166 0.7970 -0.0000 0.1759
|
||
25 F :g500 0.0240 -0.0203 -0.0254 -0.0239 0.0519
|
||
26 F :g500 0.0480 -0.0406 -0.0509 0.0000 0.1038
|
||
27 F :g500 0.0598 -0.0068 -0.0044 -0.0172 0.1457
|
||
28 F :g500 0.0240 -0.0203 -0.0254 0.0239 0.0519
|
||
29 F :g500 0.0598 -0.0068 -0.0044 0.0172 0.1457
|
||
30 F :g500 0.0269 0.0164 0.0027 0.0000 0.0753
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7523 -0.3060 -0.5020 0.4154 0.0000 0.6160 -0.2251
|
||
2 F :px -0.0034 0.5728 -1.2468 1.4662 -0.0000 -1.5609 0.3547
|
||
3 F :px -0.0031 -2.6524 5.3750 -6.0443 0.0000 7.9381 -1.5086
|
||
4 F :px 0.0209 1.7161 -1.1252 0.4275 -0.0000 -0.9909 -0.0487
|
||
5 F :dxz 0.0001 0.0023 0.0009 -0.0060 0.0000 -0.0312 -0.1669
|
||
6 F :dxz -0.0001 0.0033 0.0743 0.0878 0.0000 -0.0126 0.0085
|
||
7 F :dxz 0.0018 -0.0121 0.7412 0.9506 -0.0000 0.0381 0.7383
|
||
8 F :fxxx 0.0002 0.0124 -0.0235 0.0222 0.0134 -0.0731 0.0120
|
||
9 F :fxyy 0.0002 0.0124 -0.0235 0.0222 -0.0401 -0.0731 0.0120
|
||
10 F :fxzz 0.0007 0.0118 -0.0226 0.0247 -0.0000 -0.0729 0.0108
|
||
11 F :fxxx 0.0004 0.2732 -0.5764 0.6446 -0.1528 -1.1534 0.2075
|
||
12 F :fxyy 0.0004 0.2732 -0.5764 0.6446 0.4584 -1.1534 0.2075
|
||
13 F :fxzz 0.0011 0.2714 -0.5748 0.6494 -0.0000 -1.0993 0.2838
|
||
14 F :g500 0.0000 0.0015 -0.0166 -0.0212 -0.0007 -0.0187 -0.1095
|
||
15 F :g500 0.0000 0.0015 -0.0166 -0.0212 0.0021 -0.0187 -0.1095
|
||
16 F :g500 0.0001 0.0012 -0.0130 -0.0173 0.0000 -0.0192 -0.0938
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0161 0.0000 1.2928 5.0319
|
||
2 F :px 0.6501 -0.0000 -0.5922 -2.2945
|
||
3 F :px -2.3516 -0.0000 -1.5622 -5.8593
|
||
4 F :px -0.0853 -0.0000 -0.3059 -0.9065
|
||
5 F :dxz -0.0552 0.0000 -0.0173 0.0335
|
||
6 F :dxz 0.0719 -0.0000 0.5662 -0.8692
|
||
7 F :dxz 1.1089 0.0000 0.2686 -0.0801
|
||
8 F :fxxx -0.0085 0.0047 0.0559 0.0205
|
||
9 F :fxyy -0.0085 -0.0140 0.0559 0.0205
|
||
10 F :fxzz 0.0450 0.0000 -0.1272 0.1083
|
||
11 F :fxxx 0.3995 0.0009 0.1544 0.5778
|
||
12 F :fxyy 0.3995 -0.0028 0.1544 0.5778
|
||
13 F :fxzz -0.4645 0.0000 0.0423 0.5932
|
||
14 F :g500 -0.0349 -0.1449 -0.2315 0.1407
|
||
15 F :g500 -0.0349 0.4346 -0.2315 0.1407
|
||
16 F :g500 -0.0571 0.0000 0.1337 0.0714
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7523 -0.3060 -0.5020 0.4154 -0.0000 0.6160 -0.2251
|
||
2 F :py -0.0034 0.5728 -1.2468 1.4662 -0.0000 -1.5609 0.3547
|
||
3 F :py -0.0031 -2.6524 5.3750 -6.0443 0.0000 7.9381 -1.5086
|
||
4 F :py 0.0209 1.7161 -1.1252 0.4275 -0.0000 -0.9909 -0.0487
|
||
5 F :dyz 0.0001 0.0023 0.0009 -0.0060 -0.0000 -0.0312 -0.1669
|
||
6 F :dyz -0.0001 0.0033 0.0743 0.0878 0.0000 -0.0126 0.0085
|
||
7 F :dyz 0.0018 -0.0121 0.7412 0.9506 -0.0000 0.0381 0.7383
|
||
8 F :fxxy 0.0002 0.0124 -0.0235 0.0222 -0.0401 -0.0731 0.0120
|
||
9 F :fyyy 0.0002 0.0124 -0.0235 0.0222 0.0134 -0.0731 0.0120
|
||
10 F :fyzz 0.0007 0.0118 -0.0226 0.0247 -0.0000 -0.0729 0.0108
|
||
11 F :fxxy 0.0004 0.2732 -0.5764 0.6446 0.4584 -1.1534 0.2075
|
||
12 F :fyyy 0.0004 0.2732 -0.5764 0.6446 -0.1528 -1.1534 0.2075
|
||
13 F :fyzz 0.0011 0.2714 -0.5748 0.6494 -0.0000 -1.0993 0.2838
|
||
14 F :g500 0.0000 0.0015 -0.0166 -0.0212 0.0021 -0.0187 -0.1095
|
||
15 F :g500 0.0000 0.0015 -0.0166 -0.0212 -0.0007 -0.0187 -0.1095
|
||
16 F :g500 0.0001 0.0012 -0.0130 -0.0173 -0.0000 -0.0192 -0.0938
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0161 0.0000 1.2928 5.0319
|
||
2 F :py 0.6501 -0.0000 -0.5922 -2.2945
|
||
3 F :py -2.3516 -0.0000 -1.5622 -5.8593
|
||
4 F :py -0.0853 -0.0000 -0.3059 -0.9065
|
||
5 F :dyz -0.0552 0.0000 -0.0173 0.0335
|
||
6 F :dyz 0.0719 -0.0000 0.5662 -0.8692
|
||
7 F :dyz 1.1089 -0.0000 0.2686 -0.0801
|
||
8 F :fxxy -0.0085 -0.0140 0.0559 0.0205
|
||
9 F :fyyy -0.0085 0.0047 0.0559 0.0205
|
||
10 F :fyzz 0.0450 0.0000 -0.1272 0.1083
|
||
11 F :fxxy 0.3995 -0.0028 0.1544 0.5778
|
||
12 F :fyyy 0.3995 0.0009 0.1544 0.5778
|
||
13 F :fyzz -0.4645 0.0000 0.0423 0.5932
|
||
14 F :g500 -0.0349 0.4346 -0.2315 0.1407
|
||
15 F :g500 -0.0349 -0.1449 -0.2315 0.1407
|
||
16 F :g500 -0.0571 0.0000 0.1337 0.0714
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0053 0.0723 0.1425 -0.0000 0.0074 -0.1967 0.0398
|
||
2 F :dxy 0.0758 0.0203 0.0025 0.0000 -0.0657 4.0427 -0.6118
|
||
3 F :dxy 0.8099 -0.1461 -0.5903 0.0000 0.0566 0.1325 -0.0999
|
||
4 F :fxyz -0.0017 0.0521 -0.0325 0.0000 -0.1014 -0.1118 -0.8217
|
||
5 F :fxyz 0.0151 -0.6956 0.4344 -0.0000 -0.0465 0.0415 0.4510
|
||
6 F :g500 -0.0170 0.0478 0.0904 -0.2042 -0.0735 -0.5112 0.0941
|
||
7 F :g500 -0.0170 0.0478 0.0904 0.2042 -0.0735 -0.5112 0.0941
|
||
8 F :g500 -0.0159 0.0345 0.1016 -0.0000 0.4731 -0.5168 -0.0027
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7924
|
||
2 F :dxy 15.3373
|
||
3 F :dxy -0.4783
|
||
6 F :g500 -1.6344
|
||
7 F :g500 -1.6344
|
||
8 F :g500 -1.6280
|
||
|
||
Total CPU time used in SIRIUS : 0.65 seconds
|
||
Total wall time used in SIRIUS : 0.36 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:06:09 2020
|
||
Host name : nazare085.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 -26.4194
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4191
|
||
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 : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.3387949519680262
|
||
Iter. 1: Coupled cluster CC2 energy : -199.3387593759094898
|
||
Iter. 2: Coupled cluster CC2 energy : -199.3447041319788582
|
||
Iter. 3: Coupled cluster CC2 energy : -199.3456540774290602
|
||
Iter. 4: Coupled cluster CC2 energy : -199.3455643070835208
|
||
Iter. 5: Coupled cluster CC2 energy : -199.3455562368331471
|
||
Iter. 6: Coupled cluster CC2 energy : -199.3455645116783330
|
||
Iter. 7: Coupled cluster CC2 energy : -199.3455642584486611
|
||
Iter. 8: Coupled cluster CC2 energy : -199.3455642662072762
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.345564266207
|
||
Final 2-norm of the CC vector function: 5.24504637D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7748967107
|
||
|
||
Total MP2 energy: -199.3387949520
|
||
|
||
Total CC2 energy: -199.3455642662
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8879666000 24.1628003180
|
||
2 0.9071445224 24.6846581332
|
||
3 0.9106101517 24.7789627040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.457597666214212
|
||
@@ 1 2 -198.438419743799727
|
||
@@ 1 3 -198.434954114486800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9097 %
|
||
|
||
Double Excitation Contribution : 4.0903 %
|
||
|
||
||T1||/||T2|| : 4.8423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.198303 |
|
||
| 3 3 | 1 1 | 70 | | -0.198303 |
|
||
| 6 6 | 1 1 | 113 | | -0.662085 |
|
||
| 7 7 | 1 1 | 128 | | 0.662085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.043285 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.043285 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.071348 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.071348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.195867
|
||
|
||
Printed all double excitations greater than 0.040449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7400 %
|
||
|
||
Double Excitation Contribution : 4.2600 %
|
||
|
||
||T1||/||T2|| : 4.7407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.864175 |
|
||
| 2 2 | 1 1 | 55 | | 0.277705 |
|
||
| 3 3 | 1 1 | 70 | | 0.277705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.056986 |
|
||
| 1 5 5 1 | 1 1 1 2 | 87 29 | 31065 | 0.047119 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.052454 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.052454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.195694
|
||
|
||
Printed all double excitations greater than 0.041280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6939 %
|
||
|
||
Double Excitation Contribution : 6.3061 %
|
||
|
||
||T1||/||T2|| : 3.8546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.361273 |
|
||
| 2 2 | 1 1 | 55 | | 0.312833 |
|
||
| 3 3 | 1 1 | 70 | | 0.312833 |
|
||
| 6 6 | 1 1 | 113 | | 0.546970 |
|
||
| 7 7 | 1 1 | 128 | | 0.546970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.082232 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.082232 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.073718 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.073718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.193591
|
||
|
||
Printed all double excitations greater than 0.050224
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8324955885 22.6533573105
|
||
2 0.8688161272 23.6416894456
|
||
3 0.8881950631 24.1690171146
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.513068677754518
|
||
@@ 1 2 -198.476748138985329
|
||
@@ 1 3 -198.457369203135897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4749 % / 0.5872 %
|
||
|
||
||T1||/||T2|| : 9.6517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.253118 |
|
||
| 2 2 | 1 1 | 55 | | -0.377839 |
|
||
| 3 3 | 1 1 | 70 | | -0.377839 |
|
||
| 6 6 | 1 1 | 113 | | 0.545146 |
|
||
| 7 7 | 1 1 | 128 | | 0.545146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | 0.020682 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.025199 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.020682 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.025199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6818 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4310 % / 0.8872 %
|
||
|
||
||T1||/||T2|| : 8.6523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.331131 |
|
||
| 3 3 | 1 1 | 70 | | 0.331131 |
|
||
| 6 6 | 1 1 | 113 | | 0.616646 |
|
||
| 7 7 | 1 1 | 128 | | -0.616646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.026285 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | 0.027702 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.029641 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | -0.027702 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.029641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198677
|
||
|
||
|
||
Printed all double excitations greater than 0.022962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3871 % / 0.8122 %
|
||
|
||
||T1||/||T2|| : 9.0764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.904744 |
|
||
| 5 5 | 1 1 | 85 | | -0.320014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | 0.022047 |
|
||
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | 0.022047 |
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.031946 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.024533 |
|
||
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.024366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021903
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2272735219 6.1844271246
|
||
2 0.7339633900 19.9721598014
|
||
3 0.8219929100 22.3675648915
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.118290744328334
|
||
@@ 2 2 -198.611600876205159
|
||
@@ 2 3 -198.523571356219946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1772 %
|
||
|
||
Double Excitation Contribution : 3.8228 %
|
||
|
||
||T1||/||T2|| : 5.0158
|
||
|
||
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 | 81 | | 0.956447 |
|
||
| 5 6 | 2 1 | 82 | | -0.205028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.110654 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.052612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196140
|
||
|
||
Printed all double excitations greater than 0.039104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6266 %
|
||
|
||
Double Excitation Contribution : 5.3734 %
|
||
|
||
||T1||/||T2|| : 4.1964
|
||
|
||
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 | 82 | | 0.944823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.046516 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.102987 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.057034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.194552
|
||
|
||
Printed all double excitations greater than 0.046361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2413 %
|
||
|
||
Double Excitation Contribution : 6.7587 %
|
||
|
||
||T1||/||T2|| : 3.7143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.955795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.053300 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.151537 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.068962 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.058974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193123
|
||
|
||
Printed all double excitations greater than 0.051995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1773753042 4.8266275524
|
||
2 0.7195264165 19.5793097678
|
||
3 0.8044672041 21.8906661761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.168188961990069
|
||
@@ 2 2 -198.626037849736718
|
||
@@ 2 3 -198.541097062070293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2877 % / 0.8333 %
|
||
|
||
||T1||/||T2|| : 9.3918
|
||
|
||
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 | 81 | | 0.965454 |
|
||
| 5 6 | 2 1 | 82 | | -0.224599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.047267 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.024498 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.023532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198876
|
||
|
||
|
||
Printed all double excitations greater than 0.021176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6360 % / 1.1860 %
|
||
|
||
||T1||/||T2|| : 7.3405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.234272 |
|
||
| 5 6 | 1 1 | 81 | | 0.202400 |
|
||
| 5 6 | 2 1 | 82 | | 0.934077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.052104 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198170
|
||
|
||
|
||
Printed all double excitations greater than 0.026997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2180 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0649 % / 1.7171 %
|
||
|
||
||T1||/||T2|| : 5.9115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.946765 |
|
||
| 5 6 | 2 1 | 82 | | -0.199415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.068968 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.033372 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.077444 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.034989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.197198
|
||
|
||
|
||
Printed all double excitations greater than 0.033358
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2272735219 6.1844271246
|
||
2 0.7339633900 19.9721598014
|
||
3 0.8219929100 22.3675648915
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.118290744328306
|
||
@@ 3 2 -198.611600876205131
|
||
@@ 3 3 -198.523571356219946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1772 %
|
||
|
||
Double Excitation Contribution : 3.8228 %
|
||
|
||
||T1||/||T2|| : 5.0158
|
||
|
||
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 | 89 | | 0.956447 |
|
||
| 5 7 | 2 1 | 90 | | -0.205028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.110654 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.052612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196140
|
||
|
||
Printed all double excitations greater than 0.039104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6266 %
|
||
|
||
Double Excitation Contribution : 5.3734 %
|
||
|
||
||T1||/||T2|| : 4.1964
|
||
|
||
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 | 90 | | 0.944823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.046516 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.102987 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.057034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.194552
|
||
|
||
Printed all double excitations greater than 0.046361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2413 %
|
||
|
||
Double Excitation Contribution : 6.7587 %
|
||
|
||
||T1||/||T2|| : 3.7143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.955795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.053300 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.151537 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.068962 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.058974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193123
|
||
|
||
Printed all double excitations greater than 0.051995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1773753042 4.8266275524
|
||
2 0.7195264165 19.5793097678
|
||
3 0.8044672041 21.8906661761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.168188961990069
|
||
@@ 3 2 -198.626037849736718
|
||
@@ 3 3 -198.541097062070321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2877 % / 0.8333 %
|
||
|
||
||T1||/||T2|| : 9.3918
|
||
|
||
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 | 89 | | 0.965454 |
|
||
| 5 7 | 2 1 | 90 | | -0.224599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.047267 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.024498 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.023532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198876
|
||
|
||
|
||
Printed all double excitations greater than 0.021176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6360 % / 1.1860 %
|
||
|
||
||T1||/||T2|| : 7.3405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.234272 |
|
||
| 5 7 | 1 1 | 89 | | 0.202400 |
|
||
| 5 7 | 2 1 | 90 | | 0.934077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.052104 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198170
|
||
|
||
|
||
Printed all double excitations greater than 0.026997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2180 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0649 % / 1.7171 %
|
||
|
||
||T1||/||T2|| : 5.9115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.946765 |
|
||
| 5 7 | 2 1 | 90 | | -0.199415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.033372 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.068968 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.077444 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.034989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.197198
|
||
|
||
|
||
Printed all double excitations greater than 0.033358
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8879663916 24.1627946480
|
||
2 0.8880970166 24.1663491339
|
||
3 0.9235994633 25.1324198518
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.457597874582319
|
||
@@ 4 2 -198.457467249625239
|
||
@@ 4 3 -198.421964802912896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5456 %
|
||
|
||
Double Excitation Contribution : 4.4544 %
|
||
|
||
||T1||/||T2|| : 4.6314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.197812 |
|
||
| 3 2 | 1 1 | 17 | | -0.198044 |
|
||
| 6 7 | 1 1 | 70 | | 0.660463 |
|
||
| 7 6 | 1 1 | 55 | | 0.661190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.071178 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.071256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195495
|
||
|
||
Printed all double excitations greater than 0.042211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8211 %
|
||
|
||
Double Excitation Contribution : 4.1789 %
|
||
|
||
||T1||/||T2|| : 4.7885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.212626 |
|
||
| 3 2 | 1 1 | 17 | | 0.212508 |
|
||
| 6 7 | 1 1 | 70 | | 0.657251 |
|
||
| 7 6 | 1 1 | 55 | | -0.656859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.070086 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.070044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.195777
|
||
|
||
Printed all double excitations greater than 0.040885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8249 %
|
||
|
||
Double Excitation Contribution : 7.1751 %
|
||
|
||
||T1||/||T2|| : 3.5968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.655290 |
|
||
| 3 2 | 1 1 | 17 | | 0.655115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.111200 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.111231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.192691
|
||
|
||
Printed all double excitations greater than 0.053573
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8688162446 23.6416926397
|
||
2 0.8885409797 24.1784299838
|
||
3 0.9197376835 25.0273354775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.476748021604607
|
||
@@ 4 2 -198.457023286549600
|
||
@@ 4 3 -198.425826582729798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6818 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4310 % / 0.8872 %
|
||
|
||
||T1||/||T2|| : 8.6523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.331129 |
|
||
| 3 2 | 1 1 | 17 | | -0.331125 |
|
||
| 6 7 | 1 1 | 70 | | 0.616649 |
|
||
| 7 6 | 1 1 | 55 | | 0.616646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.027703 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029642 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.027703 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198677
|
||
|
||
|
||
Printed all double excitations greater than 0.022962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5380 % / 1.0819 %
|
||
|
||
||T1||/||T2|| : 7.7929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.216350 |
|
||
| 3 2 | 1 1 | 17 | | 0.216346 |
|
||
| 6 7 | 1 1 | 70 | | 0.665504 |
|
||
| 7 6 | 1 1 | 55 | | -0.665496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.033188 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.035481 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.033188 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.035481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198373
|
||
|
||
|
||
Printed all double excitations greater than 0.025456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8403 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2377 % / 1.9220 %
|
||
|
||
||T1||/||T2|| : 5.5361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.616085 |
|
||
| 3 2 | 1 1 | 17 | | 0.615997 |
|
||
| 6 7 | 1 1 | 70 | | 0.320819 |
|
||
| 7 6 | 1 1 | 55 | | 0.320771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.051418 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.051431 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.056020 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.056034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.196815
|
||
|
||
|
||
Printed all double excitations greater than 0.035551
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5999344908 16.3250479287
|
||
2 0.7604145602 20.6919327567
|
||
3 0.8262023258 22.4821089228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.745629775452414
|
||
@@ 5 2 -198.585149705997850
|
||
@@ 5 3 -198.519361940394873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5980 %
|
||
|
||
Double Excitation Contribution : 3.4020 %
|
||
|
||
||T1||/||T2|| : 5.3286
|
||
|
||
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 | 114 | | -0.300042 |
|
||
| 3 7 | 1 1 | 129 | | -0.300042 |
|
||
| 5 1 | 1 2 | 29 | | 0.863565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.041017 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.075281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.196569
|
||
|
||
Printed all double excitations greater than 0.036889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1142 %
|
||
|
||
Double Excitation Contribution : 4.8858 %
|
||
|
||
||T1||/||T2|| : 4.4122
|
||
|
||
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 | 114 | | -0.687363 |
|
||
| 3 7 | 1 1 | 129 | | 0.687363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.080664 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.080664 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.069113 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.069113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195053
|
||
|
||
Printed all double excitations greater than 0.044208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2981 %
|
||
|
||
Double Excitation Contribution : 5.7019 %
|
||
|
||
||T1||/||T2|| : 4.0667
|
||
|
||
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 | 114 | | 0.592887 |
|
||
| 3 7 | 1 1 | 129 | | 0.592887 |
|
||
| 5 1 | 1 2 | 29 | | 0.383944 |
|
||
| 5 1 | 2 2 | 30 | | 0.236725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.087259 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.087259 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.064044 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.052695 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.052695 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.064044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.194214
|
||
|
||
Printed all double excitations greater than 0.047757
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3604890048 9.8094048121
|
||
2 0.7262591378 19.7625164359
|
||
3 0.7475918841 20.3430099892
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.985075261443853
|
||
@@ 5 2 -198.619305128362186
|
||
@@ 5 3 -198.597972382154097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1388 % / 0.3802 %
|
||
|
||
||T1||/||T2|| : 13.8444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.960094 |
|
||
| 5 1 | 2 2 | 30 | | -0.254589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6627 % / 0.8956 %
|
||
|
||
||T1||/||T2|| : 7.9483
|
||
|
||
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 | 114 | | 0.687634 |
|
||
| 3 7 | 1 1 | 129 | | 0.687634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.039042 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.039042 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.034923 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.034923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198436
|
||
|
||
|
||
Printed all double excitations greater than 0.024966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6370 % / 1.1228 %
|
||
|
||
||T1||/||T2|| : 7.4715
|
||
|
||
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 | 114 | | 0.696109 |
|
||
| 3 7 | 1 1 | 129 | | -0.696109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.039923 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | -0.039923 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.028214 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.028214 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.037352 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.037352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198232
|
||
|
||
|
||
Printed all double excitations greater than 0.026532
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3930922043 10.6965830021
|
||
2 0.6535839815 17.7849248337
|
||
3 0.8418564843 22.9080802445
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.952472061873038
|
||
@@ 6 2 -198.691980284719762
|
||
@@ 6 3 -198.503707781886163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7771 %
|
||
|
||
Double Excitation Contribution : 5.2229 %
|
||
|
||
||T1||/||T2|| : 4.2599
|
||
|
||
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 | 31 | | 0.950444 |
|
||
| 5 2 | 2 1 | 32 | | -0.199864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.143176 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.064079 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.053033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.194707
|
||
|
||
Printed all double excitations greater than 0.045707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9086 %
|
||
|
||
Double Excitation Contribution : 5.0914 %
|
||
|
||
||T1||/||T2|| : 4.3175
|
||
|
||
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 | 82 | | 0.963168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.055191 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.111339 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056444 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.049813 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.049356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.194842
|
||
|
||
Printed all double excitations greater than 0.045128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2730 %
|
||
|
||
Double Excitation Contribution : 4.7270 %
|
||
|
||
||T1||/||T2|| : 4.4894
|
||
|
||
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 | 83 | | 0.940627 |
|
||
| 5 2 | 2 1 | 32 | | -0.224049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.052379 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.100810 |
|
||
| 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | 0.049373 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.047413 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.047773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195216
|
||
|
||
Printed all double excitations greater than 0.043483
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3540990079 9.6355241514
|
||
2 0.6409599128 17.4414064495
|
||
3 0.8371771737 22.7807497258
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.991465258342942
|
||
@@ 6 2 -198.704604353438697
|
||
@@ 6 3 -198.508387092491688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2962 % / 1.0463 %
|
||
|
||
||T1||/||T2|| : 8.5725
|
||
|
||
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 | 31 | | 0.965840 |
|
||
| 5 2 | 2 1 | 32 | | -0.216709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.058294 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.029410 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.026006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198653
|
||
|
||
|
||
Printed all double excitations greater than 0.023173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6786 % / 1.1635 %
|
||
|
||
||T1||/||T2|| : 7.2996
|
||
|
||
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 | 82 | | 0.977564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.027196 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.055116 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.052087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198149
|
||
|
||
|
||
Printed all double excitations greater than 0.027145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5861 % / 1.1142 %
|
||
|
||
||T1||/||T2|| : 7.6034
|
||
|
||
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 | 83 | | 0.936578 |
|
||
| 5 2 | 2 1 | 32 | | -0.296893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.048457 |
|
||
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.048939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.026079
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3930922043 10.6965830021
|
||
2 0.6535839815 17.7849248337
|
||
3 0.8418564843 22.9080802445
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.952472061873038
|
||
@@ 7 2 -198.691980284719762
|
||
@@ 7 3 -198.503707781886135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7771 %
|
||
|
||
Double Excitation Contribution : 5.2229 %
|
||
|
||
||T1||/||T2|| : 4.2599
|
||
|
||
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 | 39 | | 0.950444 |
|
||
| 5 3 | 2 1 | 40 | | -0.199864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.143176 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.064079 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.053033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.194707
|
||
|
||
Printed all double excitations greater than 0.045707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9086 %
|
||
|
||
Double Excitation Contribution : 5.0914 %
|
||
|
||
||T1||/||T2|| : 4.3175
|
||
|
||
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 | 90 | | 0.963168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.055191 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.111339 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056444 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.049813 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.049356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.194842
|
||
|
||
Printed all double excitations greater than 0.045128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2730 %
|
||
|
||
Double Excitation Contribution : 4.7270 %
|
||
|
||
||T1||/||T2|| : 4.4894
|
||
|
||
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 | 91 | | 0.940627 |
|
||
| 5 3 | 2 1 | 40 | | -0.224049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.052379 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.100810 |
|
||
| 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | 0.049373 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.047413 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.047773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195216
|
||
|
||
Printed all double excitations greater than 0.043483
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3540990079 9.6355241514
|
||
2 0.6409599128 17.4414064495
|
||
3 0.8371771737 22.7807497258
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.991465258342942
|
||
@@ 7 2 -198.704604353438668
|
||
@@ 7 3 -198.508387092491660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2962 % / 1.0463 %
|
||
|
||
||T1||/||T2|| : 8.5725
|
||
|
||
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 | 39 | | 0.965840 |
|
||
| 5 3 | 2 1 | 40 | | -0.216709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.058294 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.029410 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.026006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198653
|
||
|
||
|
||
Printed all double excitations greater than 0.023173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6786 % / 1.1635 %
|
||
|
||
||T1||/||T2|| : 7.2996
|
||
|
||
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 | 90 | | 0.977564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.027196 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.055116 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.052087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198149
|
||
|
||
|
||
Printed all double excitations greater than 0.027145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5861 % / 1.1142 %
|
||
|
||
||T1||/||T2|| : 7.6034
|
||
|
||
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 | 91 | | 0.936578 |
|
||
| 5 3 | 2 1 | 40 | | -0.296893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.048457 |
|
||
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.048939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.026079
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7604163616 20.6919817748
|
||
2 0.7623243998 20.7439021350
|
||
3 1.0506651350 28.5900526634
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.585147904617855
|
||
@@ 8 2 -198.583239866428642
|
||
@@ 8 3 -198.294899131247661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1142 %
|
||
|
||
Double Excitation Contribution : 4.8858 %
|
||
|
||
||T1||/||T2|| : 4.4122
|
||
|
||
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 | 70 | | 0.687434 |
|
||
| 3 6 | 1 1 | 55 | | 0.687293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.080649 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.080666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195053
|
||
|
||
Printed all double excitations greater than 0.044208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2710 %
|
||
|
||
Double Excitation Contribution : 4.7290 %
|
||
|
||
||T1||/||T2|| : 4.4885
|
||
|
||
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 | 70 | | -0.687679 |
|
||
| 3 6 | 1 1 | 55 | | 0.687738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.080704 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.080697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195214
|
||
|
||
Printed all double excitations greater than 0.043492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3350 %
|
||
|
||
Double Excitation Contribution : 6.6650 %
|
||
|
||
||T1||/||T2|| : 3.7421
|
||
|
||
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 | 32 | | 0.681664 |
|
||
| 7 2 | 1 1 | 17 | | 0.681727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.107067 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.107055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.193220
|
||
|
||
Printed all double excitations greater than 0.051633
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7475950729 20.3430967631
|
||
2 0.7625834498 20.7509512459
|
||
3 1.0431782612 28.3863244654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.597969193270984
|
||
@@ 8 2 -198.582980816361868
|
||
@@ 8 3 -198.302386004992485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6369 % / 1.1228 %
|
||
|
||
||T1||/||T2|| : 7.4717
|
||
|
||
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 | 70 | | 0.696136 |
|
||
| 3 6 | 1 1 | 55 | | 0.696083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.039917 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.039921 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.037347 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.037350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198232
|
||
|
||
|
||
Printed all double excitations greater than 0.026531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6825 % / 1.2215 %
|
||
|
||
||T1||/||T2|| : 7.1778
|
||
|
||
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 | 70 | | -0.697830 |
|
||
| 3 6 | 1 1 | 55 | | 0.697853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.040954 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.040953 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.038327 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.038326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198087
|
||
|
||
|
||
Printed all double excitations greater than 0.027597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2771 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0309 % / 1.6920 %
|
||
|
||
||T1||/||T2|| : 5.9771
|
||
|
||
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 | 32 | | 0.694609 |
|
||
| 7 2 | 1 1 | 17 | | 0.694617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.049937 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.054675 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.049936 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.054674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.197258
|
||
|
||
|
||
Printed all double excitations greater than 0.033002
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3455642662072762
|
||
Iter. 1: Coupled cluster CCSD energy : -199.3288205031311975
|
||
Iter. 2: Coupled cluster CCSD energy : -199.3370614058983676
|
||
Iter. 3: Coupled cluster CCSD energy : -199.3389670204418849
|
||
Iter. 4: Coupled cluster CCSD energy : -199.3390650712795491
|
||
Iter. 5: Coupled cluster CCSD energy : -199.3390973036236460
|
||
Iter. 6: Coupled cluster CCSD energy : -199.3390854038766520
|
||
Iter. 7: Coupled cluster CCSD energy : -199.3390814030792910
|
||
Iter. 8: Coupled cluster CCSD energy : -199.3390809088987226
|
||
Iter. 9: Coupled cluster CCSD energy : -199.3390803277288228
|
||
Iter. 10: Coupled cluster CCSD energy : -199.3390802758522113
|
||
Iter. 11: Coupled cluster CCSD energy : -199.3390802065565310
|
||
Iter. 12: Coupled cluster CCSD energy : -199.3390802030580176
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.339080203058
|
||
Final 2-norm of the CC vector function: 2.08205224D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7748967107
|
||
|
||
Total RSTAR energy: -199.3455642662
|
||
|
||
Total CCSD energy: -199.3390802031
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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 0.6343326313 17.2610689482
|
||
2 0.6427094863 17.4890147668
|
||
3 0.8950696693 24.3560846653
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.704747571721100
|
||
@@ 1 2 -198.696370716768229
|
||
@@ 1 3 -198.444010533783512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5557 %
|
||
|
||
Double Excitation Contribution : 99.4443 %
|
||
|
||
||T1||/||T2|| : 0.0748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.020342 |
|
||
| 3 3 | 1 1 | 70 | | -0.020342 |
|
||
| 6 6 | 1 1 | 113 | | 0.046288 |
|
||
| 7 7 | 1 1 | 128 | | -0.046288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.583605 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.241973 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.583605 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.241973 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.275792 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.275792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.014909
|
||
|
||
Printed all double excitations greater than 0.199444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3703 %
|
||
|
||
Double Excitation Contribution : 98.6297 %
|
||
|
||
||T1||/||T2|| : 0.1179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.086625 |
|
||
| 6 6 | 1 1 | 113 | | -0.046092 |
|
||
| 7 7 | 1 1 | 128 | | -0.046092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.574805 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.236675 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.574805 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.236675 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.286466 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.286466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.023412
|
||
|
||
Printed all double excitations greater than 0.198625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1560 %
|
||
|
||
Double Excitation Contribution : 3.8440 %
|
||
|
||
||T1||/||T2|| : 5.0015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.336999 |
|
||
| 3 3 | 1 1 | 70 | | -0.336999 |
|
||
| 6 6 | 1 1 | 113 | | -0.604130 |
|
||
| 7 7 | 1 1 | 128 | | 0.604130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.048014 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.048014 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.056009 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.056009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.196118
|
||
|
||
Printed all double excitations greater than 0.039212
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8323020128 22.6480898504
|
||
2 0.8725414329 23.7430601700
|
||
3 0.8856880564 24.1007979938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.506778190208394
|
||
@@ 1 2 -198.466538770148787
|
||
@@ 1 3 -198.453392146625816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3838 % / 0.6789 %
|
||
|
||
||T1||/||T2|| : 9.6488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.271345 |
|
||
| 2 2 | 1 1 | 55 | | -0.405051 |
|
||
| 3 3 | 1 1 | 70 | | -0.405051 |
|
||
| 6 6 | 1 1 | 113 | | 0.517094 |
|
||
| 7 7 | 1 1 | 128 | | 0.517094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.023557 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.023557 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.022894 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.022894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2779 % / 0.9008 %
|
||
|
||
||T1||/||T2|| : 9.1565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.397268 |
|
||
| 3 3 | 1 1 | 70 | | 0.397268 |
|
||
| 6 6 | 1 1 | 113 | | 0.576359 |
|
||
| 7 7 | 1 1 | 128 | | -0.576359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.024115 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.025557 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.025557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198818
|
||
|
||
|
||
Printed all double excitations greater than 0.021713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2630 % / 1.0099 %
|
||
|
||
||T1||/||T2|| : 8.8068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.883384 |
|
||
| 5 5 | 1 1 | 85 | | -0.371949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.024647 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.024905 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.035047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022565
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.2246301659 6.1124977483
|
||
2 0.7479563468 20.3529275261
|
||
3 0.8405131791 22.8715270503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.114450037199589
|
||
@@ 2 2 -198.591123856219980
|
||
@@ 2 3 -198.498567023946435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9024 %
|
||
|
||
Double Excitation Contribution : 5.0976 %
|
||
|
||
||T1||/||T2|| : 4.3147
|
||
|
||
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 | 81 | | 0.948486 |
|
||
| 5 6 | 2 1 | 82 | | -0.210661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.147907 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.058766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.194836
|
||
|
||
Printed all double excitations greater than 0.045156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0779 %
|
||
|
||
Double Excitation Contribution : 4.9221 %
|
||
|
||
||T1||/||T2|| : 4.3950
|
||
|
||
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 | 81 | | 0.196799 |
|
||
| 5 6 | 2 1 | 82 | | 0.930208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.047894 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.088014 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.058394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.195016
|
||
|
||
Printed all double excitations greater than 0.044372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6376 %
|
||
|
||
Double Excitation Contribution : 7.3624 %
|
||
|
||
||T1||/||T2|| : 3.5472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.937404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.056622 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.056829 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.169196 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.072901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.192497
|
||
|
||
Printed all double excitations greater than 0.054268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.1740605797 4.7364293091
|
||
2 0.7294937119 19.8505336740
|
||
3 0.8231438212 22.3988827778
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.165019623392396
|
||
@@ 2 2 -198.609586491129448
|
||
@@ 2 3 -198.515936381893567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2115 % / 1.0751 %
|
||
|
||
||T1||/||T2|| : 8.7592
|
||
|
||
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 | 81 | | 0.962717 |
|
||
| 5 6 | 2 1 | 82 | | -0.231837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.058560 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.027098 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.027901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3948 % / 1.1375 %
|
||
|
||
||T1||/||T2|| : 8.0161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.324403 |
|
||
| 5 6 | 1 1 | 81 | | 0.210555 |
|
||
| 5 6 | 2 1 | 82 | | 0.904832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.038138 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.044320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198462
|
||
|
||
|
||
Printed all double excitations greater than 0.024758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7359 % / 1.8797 %
|
||
|
||
||T1||/||T2|| : 6.1018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.911855 |
|
||
| 1 2 | 2 1 | 32 | | 0.197492 |
|
||
| 5 6 | 2 1 | 82 | | -0.296444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.056584 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.033414 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.087685 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.037791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.197367
|
||
|
||
|
||
Printed all double excitations greater than 0.032346
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.2246301659 6.1124977483
|
||
2 0.7479563468 20.3529275261
|
||
3 0.8405131791 22.8715270503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.114450037199589
|
||
@@ 3 2 -198.591123856219951
|
||
@@ 3 3 -198.498567023946464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9024 %
|
||
|
||
Double Excitation Contribution : 5.0976 %
|
||
|
||
||T1||/||T2|| : 4.3147
|
||
|
||
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 | 89 | | 0.948486 |
|
||
| 5 7 | 2 1 | 90 | | -0.210661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.147907 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.058766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.194836
|
||
|
||
Printed all double excitations greater than 0.045156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0779 %
|
||
|
||
Double Excitation Contribution : 4.9221 %
|
||
|
||
||T1||/||T2|| : 4.3950
|
||
|
||
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 | 89 | | 0.196799 |
|
||
| 5 7 | 2 1 | 90 | | 0.930208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.047894 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.088014 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.058394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.195016
|
||
|
||
Printed all double excitations greater than 0.044372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6376 %
|
||
|
||
Double Excitation Contribution : 7.3624 %
|
||
|
||
||T1||/||T2|| : 3.5472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.937404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.056622 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.056829 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.169196 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.072901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.192497
|
||
|
||
Printed all double excitations greater than 0.054268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.1740605797 4.7364293091
|
||
2 0.7294937119 19.8505336740
|
||
3 0.8231438212 22.3988827778
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.165019623392368
|
||
@@ 3 2 -198.609586491129448
|
||
@@ 3 3 -198.515936381893567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2115 % / 1.0751 %
|
||
|
||
||T1||/||T2|| : 8.7592
|
||
|
||
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 | 89 | | 0.962717 |
|
||
| 5 7 | 2 1 | 90 | | -0.231837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.058560 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.027098 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.027901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3948 % / 1.1375 %
|
||
|
||
||T1||/||T2|| : 8.0161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.324403 |
|
||
| 5 7 | 1 1 | 89 | | 0.210555 |
|
||
| 5 7 | 2 1 | 90 | | 0.904832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.038138 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.044320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198462
|
||
|
||
|
||
Printed all double excitations greater than 0.024758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7359 % / 1.8797 %
|
||
|
||
||T1||/||T2|| : 6.1018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.911855 |
|
||
| 1 3 | 2 1 | 40 | | 0.197492 |
|
||
| 5 7 | 2 1 | 90 | | -0.296444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.056584 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.033414 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.087685 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.037791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.197367
|
||
|
||
|
||
Printed all double excitations greater than 0.032346
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.6343327451 17.2610720452
|
||
2 0.8950699855 24.3560932706
|
||
3 0.8952886804 24.3620442601
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.704747457908752
|
||
@@ 4 2 -198.444010217546094
|
||
@@ 4 3 -198.443791522699314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3030 %
|
||
|
||
Double Excitation Contribution : 99.6970 %
|
||
|
||
||T1||/||T2|| : 0.0551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.015019 |
|
||
| 3 2 | 1 1 | 17 | | -0.015019 |
|
||
| 6 7 | 1 1 | 70 | | -0.034177 |
|
||
| 7 6 | 1 1 | 55 | | -0.034177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.861821 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.407261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.011008
|
||
|
||
Printed all double excitations greater than 0.199697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7076 %
|
||
|
||
Double Excitation Contribution : 4.2924 %
|
||
|
||
||T1||/||T2|| : 4.7220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.336222 |
|
||
| 3 2 | 1 1 | 17 | | -0.336221 |
|
||
| 6 7 | 1 1 | 70 | | 0.602715 |
|
||
| 7 6 | 1 1 | 55 | | 0.602715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.055877 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.055877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195660
|
||
|
||
Printed all double excitations greater than 0.041436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2108 %
|
||
|
||
Double Excitation Contribution : 3.7892 %
|
||
|
||
||T1||/||T2|| : 5.0390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.335005 |
|
||
| 3 2 | 1 1 | 17 | | 0.335006 |
|
||
| 6 7 | 1 1 | 70 | | 0.605097 |
|
||
| 7 6 | 1 1 | 55 | | -0.605098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.056270 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.056270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196174
|
||
|
||
Printed all double excitations greater than 0.038932
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.6178844566 16.8134913464
|
||
2 0.8725414289 23.7430600610
|
||
3 0.8948703340 24.3506604758
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.721195746440486
|
||
@@ 4 2 -198.466538774154287
|
||
@@ 4 3 -198.444209869088098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1716 % / 98.7303 %
|
||
|
||
||T1||/||T2|| : 0.1054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.024101 |
|
||
| 3 2 | 1 1 | 17 | | 0.024101 |
|
||
| 6 7 | 1 1 | 70 | | -0.066491 |
|
||
| 7 6 | 1 1 | 55 | | 0.066491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.877756 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.358398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
|
||
Printed all single excitations greater than 0.020958
|
||
|
||
|
||
Printed all double excitations greater than 0.198899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2782 % / 0.9005 %
|
||
|
||
||T1||/||T2|| : 9.1566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.397259 |
|
||
| 3 2 | 1 1 | 17 | | -0.397259 |
|
||
| 6 7 | 1 1 | 70 | | 0.576365 |
|
||
| 7 6 | 1 1 | 55 | | 0.576365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.025551 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.025551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198818
|
||
|
||
|
||
Printed all double excitations greater than 0.021713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2872 % / 1.0673 %
|
||
|
||
||T1||/||T2|| : 8.5342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.350453 |
|
||
| 3 2 | 1 1 | 17 | | 0.350453 |
|
||
| 6 7 | 1 1 | 70 | | 0.606355 |
|
||
| 7 6 | 1 1 | 55 | | -0.606355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.027908 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.027908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198641
|
||
|
||
|
||
Printed all double excitations greater than 0.023276
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
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 0.5985383904 16.2870581054
|
||
2 0.7722903508 21.0150894572
|
||
3 0.8474097569 23.0591924788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.740541812663110
|
||
@@ 5 2 -198.566789852260939
|
||
@@ 5 3 -198.491670446138301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6112 %
|
||
|
||
Double Excitation Contribution : 4.3888 %
|
||
|
||
||T1||/||T2|| : 4.6675
|
||
|
||
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 | 114 | | -0.285144 |
|
||
| 3 7 | 1 1 | 129 | | -0.285144 |
|
||
| 5 1 | 1 2 | 29 | | 0.865823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.045750 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.100474 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.043179 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.043179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195562
|
||
|
||
Printed all double excitations greater than 0.041899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4751 %
|
||
|
||
Double Excitation Contribution : 4.5249 %
|
||
|
||
||T1||/||T2|| : 4.5935
|
||
|
||
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 | 114 | | -0.686570 |
|
||
| 3 7 | 1 1 | 129 | | 0.686570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.075721 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.075721 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060751 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.060751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195423
|
||
|
||
Printed all double excitations greater than 0.042544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6684 %
|
||
|
||
Double Excitation Contribution : 5.3316 %
|
||
|
||
||T1||/||T2|| : 4.2138
|
||
|
||
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 | 114 | | 0.596892 |
|
||
| 3 7 | 1 1 | 129 | | 0.596892 |
|
||
| 5 1 | 1 2 | 29 | | 0.355393 |
|
||
| 5 1 | 2 2 | 30 | | 0.273155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.080023 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.080023 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.057629 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.053016 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.053016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.194595
|
||
|
||
Printed all double excitations greater than 0.046180
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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 0.3473234398 9.4511515656
|
||
2 0.6968536153 18.9623514630
|
||
3 0.7362708350 20.0349485749
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.991756763253846
|
||
@@ 5 2 -198.642226587797040
|
||
@@ 5 3 -198.602809368016267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 0.4722 %
|
||
|
||
||T1||/||T2|| : 12.8923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.958327 |
|
||
| 5 1 | 2 2 | 30 | | -0.258539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003322 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007654 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.009676 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007778 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008310 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005391 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003121 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007451 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003463 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003114 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006182 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012267 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.004705 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004104 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004104 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003814 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005053 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.003120 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005663 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003527 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005663 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003527 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010485 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008874 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003333 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003333 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010058 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003642 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004187 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004827 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003858 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007451 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012415 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006240 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003611 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005245 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007911 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005274 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003974 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004795 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006137 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003743 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003584 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003173 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003974 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004795 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006137 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003743 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003584 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003173 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004214 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003379 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004131 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004102 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004616 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003134 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004214 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003379 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004131 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006076 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003259 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004126 |
|
||
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003486 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003692 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003259 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004126 |
|
||
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003486 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003692 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003790 |
|
||
| 1 5 5 5 | 1 5 1 1 | 87 89 | (-) 12671 | -0.003249 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006010 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003734 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003661 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005166 |
|
||
| 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | -0.003220 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003409 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004047 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003808 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006915 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010398 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003734 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003661 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005166 |
|
||
| 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | -0.003220 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003409 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004047 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006915 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010398 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003808 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007033 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004069 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.003966 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003424 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.008523 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003382 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004216 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003194 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005080 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004088 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004669 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006501 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003717 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007033 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004069 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.003966 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003424 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.008523 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003382 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004216 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003194 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005080 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004088 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004669 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006501 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199401
|
||
|
||
|
||
Printed all double excitations greater than 0.003093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.5494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2523 % / 74.1984 %
|
||
|
||
||T1||/||T2|| : 0.5858
|
||
|
||
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 | 114 | | 0.350474 |
|
||
| 3 7 | 1 1 | 129 | | 0.350473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.582247 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.582246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.101093
|
||
|
||
|
||
Printed all double excitations greater than 0.172570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4485 % / 2.5165 %
|
||
|
||
||T1||/||T2|| : 5.7207
|
||
|
||
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 | 114 | | 0.676550 |
|
||
| 3 7 | 1 1 | 129 | | 0.676550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.037379 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.037379 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.089354 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.089352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.197013
|
||
|
||
|
||
Printed all double excitations greater than 0.034439
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.3794157761 10.3244284595
|
||
2 0.6672125110 18.1557759864
|
||
3 0.8508011807 23.1514778144
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.959664426929891
|
||
@@ 6 2 -198.671867692061312
|
||
@@ 6 3 -198.488279022355101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4336 %
|
||
|
||
Double Excitation Contribution : 9.5664 %
|
||
|
||
||T1||/||T2|| : 3.0746
|
||
|
||
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 | 31 | | 0.926146 |
|
||
| 5 2 | 2 1 | 32 | | -0.205902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.233699 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.062690 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.080921 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.062025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.190193
|
||
|
||
Printed all double excitations greater than 0.061859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2651 %
|
||
|
||
Double Excitation Contribution : 4.7349 %
|
||
|
||
||T1||/||T2|| : 4.4855
|
||
|
||
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 | 82 | | 0.961487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.051618 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.103412 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.046220 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.051818 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.047041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.195208
|
||
|
||
Printed all double excitations greater than 0.043520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7723 %
|
||
|
||
Double Excitation Contribution : 6.2277 %
|
||
|
||
||T1||/||T2|| : 3.8804
|
||
|
||
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 | 83 | | 0.919153 |
|
||
| 5 2 | 2 1 | 32 | | -0.276196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.130848 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.054918 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.083094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.193672
|
||
|
||
Printed all double excitations greater than 0.049911
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.3477351035 9.4623535043
|
||
2 0.6522803196 17.7494503881
|
||
3 0.8390198399 22.8308912245
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.991345099571305
|
||
@@ 6 2 -198.686799883499447
|
||
@@ 6 3 -198.500060363112425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1908 % / 1.6757 %
|
||
|
||
||T1||/||T2|| : 7.2509
|
||
|
||
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 | 31 | | 0.961000 |
|
||
| 5 2 | 2 1 | 32 | | -0.225560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.089358 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.036901 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.028628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198125
|
||
|
||
|
||
Printed all double excitations greater than 0.027324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4419 % / 1.0966 %
|
||
|
||
||T1||/||T2|| : 7.9999
|
||
|
||
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 | 82 | | 0.973548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.025499 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.052197 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.041595 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.025344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198456
|
||
|
||
|
||
Printed all double excitations greater than 0.024807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4841 % / 4.3846 %
|
||
|
||
||T1||/||T2|| : 4.4204
|
||
|
||
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 | 83 | | 0.914683 |
|
||
| 5 2 | 2 1 | 32 | | -0.315890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.164285 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.045721 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.045911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.195071
|
||
|
||
|
||
Printed all double excitations greater than 0.044130
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.3794157761 10.3244284595
|
||
2 0.6672125110 18.1557759864
|
||
3 0.8508011807 23.1514778144
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.959664426929891
|
||
@@ 7 2 -198.671867692061284
|
||
@@ 7 3 -198.488279022355101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4336 %
|
||
|
||
Double Excitation Contribution : 9.5664 %
|
||
|
||
||T1||/||T2|| : 3.0746
|
||
|
||
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 | 39 | | 0.926146 |
|
||
| 5 3 | 2 1 | 40 | | -0.205902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.233699 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.062690 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.080921 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.062025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.190193
|
||
|
||
Printed all double excitations greater than 0.061859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2651 %
|
||
|
||
Double Excitation Contribution : 4.7349 %
|
||
|
||
||T1||/||T2|| : 4.4855
|
||
|
||
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 | 90 | | 0.961487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.051618 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.103412 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.046220 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.051818 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.047041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.195208
|
||
|
||
Printed all double excitations greater than 0.043520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7723 %
|
||
|
||
Double Excitation Contribution : 6.2277 %
|
||
|
||
||T1||/||T2|| : 3.8804
|
||
|
||
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 | 91 | | 0.919153 |
|
||
| 5 3 | 2 1 | 40 | | -0.276196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.130848 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.054918 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.083094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.193672
|
||
|
||
Printed all double excitations greater than 0.049911
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.3477351035 9.4623535043
|
||
2 0.6522803196 17.7494503881
|
||
3 0.8390198399 22.8308912245
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.991345099571305
|
||
@@ 7 2 -198.686799883499447
|
||
@@ 7 3 -198.500060363112425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1908 % / 1.6757 %
|
||
|
||
||T1||/||T2|| : 7.2509
|
||
|
||
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 | 39 | | 0.961000 |
|
||
| 5 3 | 2 1 | 40 | | -0.225560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.089358 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.036901 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.028628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198125
|
||
|
||
|
||
Printed all double excitations greater than 0.027324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4419 % / 1.0966 %
|
||
|
||
||T1||/||T2|| : 7.9999
|
||
|
||
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 | 90 | | 0.973548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.025499 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.052197 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.041595 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.025344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198456
|
||
|
||
|
||
Printed all double excitations greater than 0.024807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4841 % / 4.3846 %
|
||
|
||
||T1||/||T2|| : 4.4204
|
||
|
||
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 | 91 | | 0.914683 |
|
||
| 5 3 | 2 1 | 40 | | -0.315890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.164285 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.045721 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.045911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.195071
|
||
|
||
|
||
Printed all double excitations greater than 0.044130
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6925369272 18.8448884048
|
||
2 0.7722895854 21.0150686301
|
||
3 0.7759501537 21.1146777604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.646543275886643
|
||
@@ 8 2 -198.566790617641175
|
||
@@ 8 3 -198.563130049349155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0193 %
|
||
|
||
Double Excitation Contribution : 97.9807 %
|
||
|
||
||T1||/||T2|| : 0.1436
|
||
|
||
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 | 70 | | 0.098888 |
|
||
| 3 6 | 1 1 | 55 | | -0.098888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.670071 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.670071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.028420
|
||
|
||
Printed all double excitations greater than 0.197970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4750 %
|
||
|
||
Double Excitation Contribution : 4.5250 %
|
||
|
||
||T1||/||T2|| : 4.5934
|
||
|
||
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 | 70 | | 0.686570 |
|
||
| 3 6 | 1 1 | 55 | | 0.686570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.075723 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.075723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195423
|
||
|
||
Printed all double excitations greater than 0.042544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4075 %
|
||
|
||
Double Excitation Contribution : 5.5925 %
|
||
|
||
||T1||/||T2|| : 4.1087
|
||
|
||
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 | 70 | | -0.682160 |
|
||
| 3 6 | 1 1 | 55 | | 0.682160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.075352 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.075352 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.081883 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.081883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194327
|
||
|
||
Printed all double excitations greater than 0.047297
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6953493311 18.9214178097
|
||
2 0.7596316266 20.6706280499
|
||
3 0.7741371778 21.0653441770
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.643730871922941
|
||
@@ 8 2 -198.579448576440683
|
||
@@ 8 3 -198.564943025232594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2036 % / 88.3157 %
|
||
|
||
||T1||/||T2|| : 0.3601
|
||
|
||
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 | 70 | | -0.237512 |
|
||
| 3 6 | 1 1 | 55 | | -0.237512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.636130 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.636130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.067766
|
||
|
||
|
||
Printed all double excitations greater than 0.188169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4047 % / 1.6194 %
|
||
|
||
||T1||/||T2|| : 6.9573
|
||
|
||
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 | 70 | | 0.691570 |
|
||
| 3 6 | 1 1 | 55 | | 0.691570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.038067 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.038067 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.029679 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.053524 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.029679 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.053524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.197966
|
||
|
||
|
||
Printed all double excitations greater than 0.028454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4367 % / 1.1316 %
|
||
|
||
||T1||/||T2|| : 7.9223
|
||
|
||
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 | 70 | | -0.696698 |
|
||
| 3 6 | 1 1 | 55 | | 0.696698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.038548 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.038548 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.030076 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.030076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198425
|
||
|
||
|
||
Printed all double excitations greater than 0.025047
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3390802030580176
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3588998351997361
|
||
Iter. 2: Coupled cluster CC3 energy : -199.3577855013604392
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3586094410052283
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3586834404637500
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3586668817823409
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3586637780453827
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3586662920515948
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3586645661991952
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3586648622487871
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3586647429773393
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3586648027465742
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3586648050357155
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.358664805036
|
||
Final 2-norm of the CC vector function: 1.98230354D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7748967107
|
||
|
||
Total RSTAR energy: -199.3390802031
|
||
|
||
Total CC3 energy: -199.3586648050
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.895070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4609495653 12.5430757233
|
||
2 0.4773230619 12.9886212301
|
||
3 0.8944107028 24.3381532751
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.897715239715666
|
||
@@ 1 2 -198.881341743119947
|
||
@@ 1 3 -198.464254102247764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1973 %
|
||
|
||
Double Excitation Contribution : 99.8027 %
|
||
|
||
||T1||/||T2|| : 0.0445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.011168 |
|
||
| 3 3 | 1 1 | 70 | | -0.011168 |
|
||
| 6 6 | 1 1 | 113 | | 0.026237 |
|
||
| 6 6 | 2 1 | 114 | | 0.009764 |
|
||
| 7 7 | 1 1 | 128 | | -0.026237 |
|
||
| 7 7 | 2 1 | 129 | | -0.009764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.604576 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.247844 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.604576 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.247844 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.229431 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.229431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.008883
|
||
|
||
Printed all double excitations greater than 0.199803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6261 %
|
||
|
||
Double Excitation Contribution : 99.3739 %
|
||
|
||
||T1||/||T2|| : 0.0794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.062467 |
|
||
| 6 6 | 1 1 | 113 | | -0.026494 |
|
||
| 7 7 | 1 1 | 128 | | -0.026494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.589632 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.242197 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.589632 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.242197 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.258082 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.258082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.015825
|
||
|
||
Printed all double excitations greater than 0.199373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8327 %
|
||
|
||
Double Excitation Contribution : 6.1673 %
|
||
|
||
||T1||/||T2|| : 3.9006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.349390 |
|
||
| 3 3 | 1 1 | 70 | | -0.349390 |
|
||
| 6 6 | 1 1 | 113 | | -0.587156 |
|
||
| 7 7 | 1 1 | 128 | | 0.587156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.056248 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.056248 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.064279 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.064279 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.068313 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.068313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.193735
|
||
|
||
Printed all double excitations greater than 0.049668
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.894411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460971 12.543648
|
||
2 0.477342 12.989143
|
||
3 0.894410 24.338132
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.464254882583759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1973 %
|
||
|
||
Double Excitation Contribution : 99.8027 %
|
||
|
||
||T1||/||T2|| : 0.0445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.011168 |
|
||
| 3 3 | 1 1 | 70 | | -0.011168 |
|
||
| 6 6 | 1 1 | 113 | | 0.026237 |
|
||
| 6 6 | 2 1 | 114 | | 0.009764 |
|
||
| 7 7 | 1 1 | 128 | | -0.026237 |
|
||
| 7 7 | 2 1 | 129 | | -0.009764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.604576 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.247844 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.604576 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.247844 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.229431 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.229431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.008883
|
||
|
||
Printed all double excitations greater than 0.199803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6261 %
|
||
|
||
Double Excitation Contribution : 99.3739 %
|
||
|
||
||T1||/||T2|| : 0.0794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.062467 |
|
||
| 6 6 | 1 1 | 113 | | -0.026494 |
|
||
| 7 7 | 1 1 | 128 | | -0.026494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.589632 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.242197 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.589632 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.242197 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.258082 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.258082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.015825
|
||
|
||
Printed all double excitations greater than 0.199373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8327 %
|
||
|
||
Double Excitation Contribution : 6.1673 %
|
||
|
||
||T1||/||T2|| : 3.9006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.349390 |
|
||
| 3 3 | 1 1 | 70 | | -0.349390 |
|
||
| 6 6 | 1 1 | 113 | | -0.587157 |
|
||
| 7 7 | 1 1 | 128 | | 0.587157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.056248 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.056248 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.064279 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.064279 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.068312 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.068312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.193735
|
||
|
||
Printed all double excitations greater than 0.049668
|
||
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= 0.477342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473676 12.889367
|
||
2 0.488982 13.305881
|
||
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= 0.488982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473352 12.880568
|
||
2 0.488685 13.297791
|
||
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= 0.488685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473360 12.880782
|
||
2 0.488692 13.297989
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.869972697658682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2134 %
|
||
|
||
Double Excitation Contribution : 99.7866 %
|
||
|
||
||T1||/||T2|| : 0.0462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.011764 |
|
||
| 3 3 | 1 1 | 70 | | -0.011764 |
|
||
| 6 6 | 1 1 | 113 | | 0.027435 |
|
||
| 6 6 | 2 1 | 114 | | 0.009846 |
|
||
| 7 7 | 1 1 | 128 | | -0.027435 |
|
||
| 7 7 | 2 1 | 129 | | -0.009846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.600631 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.249745 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.600631 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.249745 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.236317 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.236317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.009238
|
||
|
||
Printed all double excitations greater than 0.199787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6474 %
|
||
|
||
Double Excitation Contribution : 99.3526 %
|
||
|
||
||T1||/||T2|| : 0.0807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.062875 |
|
||
| 6 6 | 1 1 | 113 | | -0.027620 |
|
||
| 7 7 | 1 1 | 128 | | -0.027620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.586515 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.243891 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.586515 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.243891 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.262722 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.262722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.016092
|
||
|
||
Printed all double excitations greater than 0.199352
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.473360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473785 12.892335
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.473785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473773 12.892032
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.884891347009841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2140 %
|
||
|
||
Double Excitation Contribution : 99.7860 %
|
||
|
||
||T1||/||T2|| : 0.0463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.011780 |
|
||
| 3 3 | 1 1 | 70 | | -0.011780 |
|
||
| 6 6 | 1 1 | 113 | | 0.027483 |
|
||
| 6 6 | 2 1 | 114 | | 0.009850 |
|
||
| 7 7 | 1 1 | 128 | | -0.027483 |
|
||
| 7 7 | 2 1 | 129 | | -0.009850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.600503 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.249808 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.600503 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.249808 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.236534 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.236534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.009252
|
||
|
||
Printed all double excitations greater than 0.199786
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.885688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8337000376 22.6861320385
|
||
2 0.8733725213 23.7656752368
|
||
3 0.8824193426 24.0118517658
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.524964767454492
|
||
@@ 1 2 -198.485292283689830
|
||
@@ 1 3 -198.476245462435259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5055 % / 0.9396 %
|
||
|
||
||T1||/||T2|| : 8.2582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.282764 |
|
||
| 2 2 | 1 1 | 55 | | -0.408044 |
|
||
| 3 3 | 1 1 | 70 | | -0.408044 |
|
||
| 6 6 | 1 1 | 113 | | 0.508531 |
|
||
| 7 7 | 1 1 | 128 | | 0.508531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.027047 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.027047 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030121 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3528 % / 1.2306 %
|
||
|
||
||T1||/||T2|| : 7.8838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.404930 |
|
||
| 3 3 | 1 1 | 70 | | 0.404930 |
|
||
| 6 6 | 1 1 | 113 | | 0.569140 |
|
||
| 7 7 | 1 1 | 128 | | -0.569140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.028982 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.029704 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.029704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198410
|
||
|
||
|
||
Printed all double excitations greater than 0.025167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3359 % / 1.4178 %
|
||
|
||
||T1||/||T2|| : 7.4848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.873031 |
|
||
| 5 5 | 1 1 | 85 | | -0.388899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027963 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.029389 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.041830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
|
||
Printed all single excitations greater than 0.198239
|
||
|
||
|
||
Printed all double excitations greater than 0.026485
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.882419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.833692 22.685910
|
||
2 0.873363 23.765418
|
||
3 0.882417 24.011797
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.476247485937250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5055 % / 0.9396 %
|
||
|
||
||T1||/||T2|| : 8.2582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.282748 |
|
||
| 2 2 | 1 1 | 55 | | -0.408046 |
|
||
| 3 3 | 1 1 | 70 | | -0.408046 |
|
||
| 6 6 | 1 1 | 113 | | 0.508533 |
|
||
| 7 7 | 1 1 | 128 | | 0.508533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.027047 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.027047 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030121 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3528 % / 1.2306 %
|
||
|
||
||T1||/||T2|| : 7.8838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.404930 |
|
||
| 3 3 | 1 1 | 70 | | 0.404930 |
|
||
| 6 6 | 1 1 | 113 | | 0.569140 |
|
||
| 7 7 | 1 1 | 128 | | -0.569140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.028982 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.029704 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.029704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198410
|
||
|
||
|
||
Printed all double excitations greater than 0.025167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3359 % / 1.4178 %
|
||
|
||
||T1||/||T2|| : 7.4849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.873036 |
|
||
| 5 5 | 1 1 | 85 | | -0.388896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027963 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.029388 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.041830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
|
||
Printed all single excitations greater than 0.198239
|
||
|
||
|
||
Printed all double excitations greater than 0.026485
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.873363
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.833669 22.685298
|
||
2 0.873361 23.765371
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.485303482098061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5055 % / 0.9396 %
|
||
|
||
||T1||/||T2|| : 8.2582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.282748 |
|
||
| 2 2 | 1 1 | 55 | | -0.408046 |
|
||
| 3 3 | 1 1 | 70 | | -0.408046 |
|
||
| 6 6 | 1 1 | 113 | | 0.508533 |
|
||
| 7 7 | 1 1 | 128 | | 0.508533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.027047 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.027047 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030121 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3526 % / 1.2296 %
|
||
|
||
||T1||/||T2|| : 7.8868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.404926 |
|
||
| 3 3 | 1 1 | 70 | | 0.404926 |
|
||
| 6 6 | 1 1 | 113 | | 0.569149 |
|
||
| 7 7 | 1 1 | 128 | | -0.569149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.028960 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.029692 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.029692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025157
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.833669
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.833659 22.685022
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.525005550155441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5035 % / 0.9350 %
|
||
|
||
||T1||/||T2|| : 8.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.282512 |
|
||
| 2 2 | 1 1 | 55 | | -0.408061 |
|
||
| 3 3 | 1 1 | 70 | | -0.408061 |
|
||
| 6 6 | 1 1 | 113 | | 0.508647 |
|
||
| 7 7 | 1 1 | 128 | | 0.508647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026993 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026993 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030004 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023987
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.840513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2214605964 6.0262493765
|
||
2 0.7457702500 20.2934408057
|
||
3 0.8339409915 22.6926887285
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.137204208616510
|
||
@@ 2 2 -198.612894555015657
|
||
@@ 2 3 -198.524723813522854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2841 %
|
||
|
||
Double Excitation Contribution : 6.7159 %
|
||
|
||
||T1||/||T2|| : 3.7269
|
||
|
||
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 | 81 | | 0.939909 |
|
||
| 5 6 | 2 1 | 82 | | -0.211015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.180796 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.068819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.193167
|
||
|
||
Printed all double excitations greater than 0.051830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9620 %
|
||
|
||
Double Excitation Contribution : 7.0380 %
|
||
|
||
||T1||/||T2|| : 3.6344
|
||
|
||
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 | 81 | | 0.199729 |
|
||
| 5 6 | 2 1 | 82 | | 0.921093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066725 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.106716 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.067366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.192834
|
||
|
||
Printed all double excitations greater than 0.053059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2344 %
|
||
|
||
Double Excitation Contribution : 11.7656 %
|
||
|
||
||T1||/||T2|| : 2.7385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.922166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.083643 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.231703 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.090489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.187866
|
||
|
||
Printed all double excitations greater than 0.068602
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.833941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221471 6.026545
|
||
2 0.745771 20.293458
|
||
3 0.833944 22.692775
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.524720652424008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2842 %
|
||
|
||
Double Excitation Contribution : 6.7158 %
|
||
|
||
||T1||/||T2|| : 3.7270
|
||
|
||
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 | 81 | | 0.939913 |
|
||
| 5 6 | 2 1 | 82 | | -0.211005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.180794 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.068818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.193168
|
||
|
||
Printed all double excitations greater than 0.051830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9665 %
|
||
|
||
Double Excitation Contribution : 7.0335 %
|
||
|
||
||T1||/||T2|| : 3.6356
|
||
|
||
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 | 81 | | 0.199712 |
|
||
| 5 6 | 2 1 | 82 | | 0.921118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066697 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.106679 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.067353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.192838
|
||
|
||
Printed all double excitations greater than 0.053041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2425 %
|
||
|
||
Double Excitation Contribution : 11.7575 %
|
||
|
||
||T1||/||T2|| : 2.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.922201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.083624 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.231617 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.090467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.187875
|
||
|
||
Printed all double excitations greater than 0.068578
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.745771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221641 6.031166
|
||
2 0.745753 20.292983
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.612911384806551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3178 %
|
||
|
||
Double Excitation Contribution : 6.6822 %
|
||
|
||
||T1||/||T2|| : 3.7370
|
||
|
||
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 | 81 | | 0.940115 |
|
||
| 5 6 | 2 1 | 82 | | -0.210899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.180166 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.068660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.193202
|
||
|
||
Printed all double excitations greater than 0.051700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0355 %
|
||
|
||
Double Excitation Contribution : 6.9645 %
|
||
|
||
||T1||/||T2|| : 3.6549
|
||
|
||
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 | 81 | | 0.199508 |
|
||
| 5 6 | 2 1 | 82 | | 0.921549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066053 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.106265 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.067182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.192910
|
||
|
||
Printed all double excitations greater than 0.052781
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222563 6.056234
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222561 6.056200
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.136103527658776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4782 %
|
||
|
||
Double Excitation Contribution : 6.5218 %
|
||
|
||
||T1||/||T2|| : 3.7859
|
||
|
||
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 | 81 | | 0.941086 |
|
||
| 5 6 | 2 1 | 82 | | -0.210365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.177141 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.067863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.193368
|
||
|
||
Printed all double excitations greater than 0.051076
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.823144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1726050909 4.6968234438
|
||
2 0.7278543162 19.8059234457
|
||
3 0.8171372164 22.2354347469
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.186059714182790
|
||
@@ 2 2 -198.630810488884549
|
||
@@ 2 3 -198.541527588666725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2444 % / 1.3973 %
|
||
|
||
||T1||/||T2|| : 7.7402
|
||
|
||
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 | 81 | | 0.960398 |
|
||
| 5 6 | 2 1 | 82 | | -0.233932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.071735 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.031506 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5695 % / 1.6580 %
|
||
|
||
||T1||/||T2|| : 6.6252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.316770 |
|
||
| 5 6 | 1 1 | 81 | | 0.217446 |
|
||
| 5 6 | 2 1 | 82 | | 0.901986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.034151 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.046134 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.197760
|
||
|
||
|
||
Printed all double excitations greater than 0.029850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7040 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1423 % / 3.1537 %
|
||
|
||
||T1||/||T2|| : 4.7199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.913868 |
|
||
| 5 6 | 2 1 | 82 | | -0.269953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.074425 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.122362 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.047551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.195657
|
||
|
||
|
||
Printed all double excitations greater than 0.041454
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.817137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172605 4.696816
|
||
2 0.727834 19.805371
|
||
3 0.817135 22.235381
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.541529559760448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2444 % / 1.3973 %
|
||
|
||
||T1||/||T2|| : 7.7402
|
||
|
||
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 | 81 | | 0.960401 |
|
||
| 5 6 | 2 1 | 82 | | -0.233920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.071735 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.031506 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5694 % / 1.6579 %
|
||
|
||
||T1||/||T2|| : 6.6256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.316787 |
|
||
| 5 6 | 1 1 | 81 | | 0.217418 |
|
||
| 5 6 | 2 1 | 82 | | 0.901988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.034152 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.046128 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.197760
|
||
|
||
|
||
Printed all double excitations greater than 0.029848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7070 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1415 % / 3.1515 %
|
||
|
||
||T1||/||T2|| : 4.7216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.913871 |
|
||
| 5 6 | 2 1 | 82 | | -0.270006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.074394 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.122315 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.047539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.195660
|
||
|
||
|
||
Printed all double excitations greater than 0.041439
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.727834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172759 4.700999
|
||
2 0.727832 19.805325
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.630832468144604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2436 % / 1.3903 %
|
||
|
||
||T1||/||T2|| : 7.7590
|
||
|
||
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 | 81 | | 0.960477 |
|
||
| 5 6 | 2 1 | 82 | | -0.233776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.071492 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.031441 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198359
|
||
|
||
|
||
Printed all double excitations greater than 0.025565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5633 % / 1.6406 %
|
||
|
||
||T1||/||T2|| : 6.6614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.316646 |
|
||
| 5 6 | 1 1 | 81 | | 0.217098 |
|
||
| 5 6 | 2 1 | 82 | | 0.902253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.033812 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.045891 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197784
|
||
|
||
|
||
Printed all double excitations greater than 0.029691
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.172759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173601 4.723931
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173601 4.723929
|
||
|
||
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 -199.185063594703621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2401 % / 1.3541 %
|
||
|
||
||T1||/||T2|| : 7.8568
|
||
|
||
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 | 81 | | 0.960864 |
|
||
| 5 6 | 2 1 | 82 | | -0.233042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.070138 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.031072 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.031679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025252
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.840513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2214605964 6.0262493765
|
||
2 0.7457702500 20.2934408057
|
||
3 0.8339409915 22.6926887285
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.137204208616481
|
||
@@ 3 2 -198.612894555015629
|
||
@@ 3 3 -198.524723813522826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2841 %
|
||
|
||
Double Excitation Contribution : 6.7159 %
|
||
|
||
||T1||/||T2|| : 3.7269
|
||
|
||
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 | 89 | | 0.939909 |
|
||
| 5 7 | 2 1 | 90 | | -0.211015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.180796 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.068819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.193167
|
||
|
||
Printed all double excitations greater than 0.051830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9620 %
|
||
|
||
Double Excitation Contribution : 7.0380 %
|
||
|
||
||T1||/||T2|| : 3.6344
|
||
|
||
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 | 89 | | 0.199729 |
|
||
| 5 7 | 2 1 | 90 | | 0.921093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066725 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.106716 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.067366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.192834
|
||
|
||
Printed all double excitations greater than 0.053059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2344 %
|
||
|
||
Double Excitation Contribution : 11.7656 %
|
||
|
||
||T1||/||T2|| : 2.7385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.922166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.083643 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.231703 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.090489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.187866
|
||
|
||
Printed all double excitations greater than 0.068602
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.833941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221471 6.026545
|
||
2 0.745771 20.293458
|
||
3 0.833944 22.692775
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.524720652424008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2842 %
|
||
|
||
Double Excitation Contribution : 6.7158 %
|
||
|
||
||T1||/||T2|| : 3.7270
|
||
|
||
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 | 89 | | 0.939913 |
|
||
| 5 7 | 2 1 | 90 | | -0.211005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.180794 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.068818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.193168
|
||
|
||
Printed all double excitations greater than 0.051830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9665 %
|
||
|
||
Double Excitation Contribution : 7.0335 %
|
||
|
||
||T1||/||T2|| : 3.6356
|
||
|
||
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 | 89 | | 0.199712 |
|
||
| 5 7 | 2 1 | 90 | | 0.921118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066697 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.106679 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.067353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.192838
|
||
|
||
Printed all double excitations greater than 0.053041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2425 %
|
||
|
||
Double Excitation Contribution : 11.7575 %
|
||
|
||
||T1||/||T2|| : 2.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.922201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.083624 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.231617 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.090467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.187875
|
||
|
||
Printed all double excitations greater than 0.068578
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.745771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221641 6.031166
|
||
2 0.745753 20.292983
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.612911384806523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3178 %
|
||
|
||
Double Excitation Contribution : 6.6822 %
|
||
|
||
||T1||/||T2|| : 3.7370
|
||
|
||
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 | 89 | | 0.940115 |
|
||
| 5 7 | 2 1 | 90 | | -0.210899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.180166 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.068660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.193202
|
||
|
||
Printed all double excitations greater than 0.051700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0355 %
|
||
|
||
Double Excitation Contribution : 6.9645 %
|
||
|
||
||T1||/||T2|| : 3.6549
|
||
|
||
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 | 89 | | 0.199508 |
|
||
| 5 7 | 2 1 | 90 | | 0.921549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066053 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.106265 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.067182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.192910
|
||
|
||
Printed all double excitations greater than 0.052781
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222563 6.056234
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222561 6.056200
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.136103527658747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4782 %
|
||
|
||
Double Excitation Contribution : 6.5218 %
|
||
|
||
||T1||/||T2|| : 3.7859
|
||
|
||
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 | 89 | | 0.941086 |
|
||
| 5 7 | 2 1 | 90 | | -0.210365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.177141 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.067863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.193368
|
||
|
||
Printed all double excitations greater than 0.051076
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.823144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1726050909 4.6968234438
|
||
2 0.7278543162 19.8059234457
|
||
3 0.8171372164 22.2354347469
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.186059714182761
|
||
@@ 3 2 -198.630810488884521
|
||
@@ 3 3 -198.541527588666725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2444 % / 1.3973 %
|
||
|
||
||T1||/||T2|| : 7.7402
|
||
|
||
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 | 89 | | 0.960398 |
|
||
| 5 7 | 2 1 | 90 | | -0.233932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.071735 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.031506 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5695 % / 1.6580 %
|
||
|
||
||T1||/||T2|| : 6.6252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.316770 |
|
||
| 5 7 | 1 1 | 89 | | 0.217446 |
|
||
| 5 7 | 2 1 | 90 | | 0.901986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.034151 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.046134 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.197760
|
||
|
||
|
||
Printed all double excitations greater than 0.029850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7040 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1423 % / 3.1537 %
|
||
|
||
||T1||/||T2|| : 4.7199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.913868 |
|
||
| 5 7 | 2 1 | 90 | | -0.269953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.074425 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.122362 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.047551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.195657
|
||
|
||
|
||
Printed all double excitations greater than 0.041454
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.817137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172605 4.696816
|
||
2 0.727834 19.805371
|
||
3 0.817135 22.235381
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.541529559760420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2444 % / 1.3973 %
|
||
|
||
||T1||/||T2|| : 7.7402
|
||
|
||
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 | 89 | | 0.960401 |
|
||
| 5 7 | 2 1 | 90 | | -0.233920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.071735 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.031506 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5694 % / 1.6579 %
|
||
|
||
||T1||/||T2|| : 6.6256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.316787 |
|
||
| 5 7 | 1 1 | 89 | | 0.217418 |
|
||
| 5 7 | 2 1 | 90 | | 0.901988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.034152 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.046128 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.197760
|
||
|
||
|
||
Printed all double excitations greater than 0.029848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7070 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1415 % / 3.1515 %
|
||
|
||
||T1||/||T2|| : 4.7216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.913871 |
|
||
| 5 7 | 2 1 | 90 | | -0.270006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.074394 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.122315 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.047539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.195660
|
||
|
||
|
||
Printed all double excitations greater than 0.041439
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.727834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172759 4.700999
|
||
2 0.727832 19.805325
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.630832468144575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2436 % / 1.3903 %
|
||
|
||
||T1||/||T2|| : 7.7590
|
||
|
||
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 | 89 | | 0.960477 |
|
||
| 5 7 | 2 1 | 90 | | -0.233776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.071492 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.031441 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198359
|
||
|
||
|
||
Printed all double excitations greater than 0.025565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5633 % / 1.6406 %
|
||
|
||
||T1||/||T2|| : 6.6614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.316646 |
|
||
| 5 7 | 1 1 | 89 | | 0.217098 |
|
||
| 5 7 | 2 1 | 90 | | 0.902253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.033812 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.045891 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197784
|
||
|
||
|
||
Printed all double excitations greater than 0.029691
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.172759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173601 4.723931
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173601 4.723929
|
||
|
||
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 -199.185063594703593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2401 % / 1.3541 %
|
||
|
||
||T1||/||T2|| : 7.8568
|
||
|
||
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 | 89 | | 0.960864 |
|
||
| 5 7 | 2 1 | 90 | | -0.233042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.070138 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.031072 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.031679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025252
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.895289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4609423523 12.5428794471
|
||
2 0.8944106001 24.3381504805
|
||
3 0.8961136232 24.3844920978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.897722452733746
|
||
@@ 4 2 -198.464254204947849
|
||
@@ 4 3 -198.462551181793884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1073 %
|
||
|
||
Double Excitation Contribution : 99.8927 %
|
||
|
||
||T1||/||T2|| : 0.0328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.008234 |
|
||
| 3 2 | 1 1 | 17 | | -0.008234 |
|
||
| 6 7 | 1 1 | 70 | | -0.019353 |
|
||
| 6 7 | 2 1 | 71 | | -0.007203 |
|
||
| 7 6 | 1 1 | 55 | | -0.019353 |
|
||
| 7 6 | 2 1 | 56 | | -0.007203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.892024 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.338508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.006552
|
||
|
||
Printed all double excitations greater than 0.199893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4808 %
|
||
|
||
Double Excitation Contribution : 7.5192 %
|
||
|
||
||T1||/||T2|| : 3.5070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.346922 |
|
||
| 3 2 | 1 1 | 17 | | -0.346922 |
|
||
| 6 7 | 1 1 | 70 | | 0.582877 |
|
||
| 7 6 | 1 1 | 55 | | 0.582877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.135665 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063808 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.063808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.192334
|
||
|
||
Printed all double excitations greater than 0.054842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9624 %
|
||
|
||
Double Excitation Contribution : 5.0376 %
|
||
|
||
||T1||/||T2|| : 4.3417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.337892 |
|
||
| 3 2 | 1 1 | 17 | | 0.337892 |
|
||
| 6 7 | 1 1 | 70 | | 0.598254 |
|
||
| 7 6 | 1 1 | 55 | | -0.598254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.066643 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.066643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.194897
|
||
|
||
Printed all double excitations greater than 0.044889
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.896114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460914 12.542120
|
||
2 0.894411 24.338157
|
||
3 0.896115 24.384527
|
||
|
||
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 -198.462549900630080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1073 %
|
||
|
||
Double Excitation Contribution : 99.8927 %
|
||
|
||
||T1||/||T2|| : 0.0328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.008233 |
|
||
| 3 2 | 1 1 | 17 | | -0.008233 |
|
||
| 6 7 | 1 1 | 70 | | -0.019354 |
|
||
| 6 7 | 2 1 | 71 | | -0.007203 |
|
||
| 7 6 | 1 1 | 55 | | -0.019354 |
|
||
| 7 6 | 2 1 | 56 | | -0.007203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.892024 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.338508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.006552
|
||
|
||
Printed all double excitations greater than 0.199893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4808 %
|
||
|
||
Double Excitation Contribution : 7.5192 %
|
||
|
||
||T1||/||T2|| : 3.5070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.346922 |
|
||
| 3 2 | 1 1 | 17 | | -0.346922 |
|
||
| 6 7 | 1 1 | 70 | | 0.582877 |
|
||
| 7 6 | 1 1 | 55 | | 0.582877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.135666 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063808 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.063808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.192334
|
||
|
||
Printed all double excitations greater than 0.054842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9624 %
|
||
|
||
Double Excitation Contribution : 5.0376 %
|
||
|
||
||T1||/||T2|| : 4.3417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.337892 |
|
||
| 3 2 | 1 1 | 17 | | 0.337892 |
|
||
| 6 7 | 1 1 | 70 | | 0.598254 |
|
||
| 7 6 | 1 1 | 55 | | -0.598254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.066643 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.066643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.194897
|
||
|
||
Printed all double excitations greater than 0.044889
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.894411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460972 12.543687
|
||
2 0.894410 24.338144
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.464254459726448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1073 %
|
||
|
||
Double Excitation Contribution : 99.8927 %
|
||
|
||
||T1||/||T2|| : 0.0328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.008235 |
|
||
| 3 2 | 1 1 | 17 | | -0.008235 |
|
||
| 6 7 | 1 1 | 70 | | -0.019352 |
|
||
| 6 7 | 2 1 | 71 | | -0.007202 |
|
||
| 7 6 | 1 1 | 55 | | -0.019352 |
|
||
| 7 6 | 2 1 | 56 | | -0.007202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.892024 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.338509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.006552
|
||
|
||
Printed all double excitations greater than 0.199893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4808 %
|
||
|
||
Double Excitation Contribution : 7.5192 %
|
||
|
||
||T1||/||T2|| : 3.5070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.346922 |
|
||
| 3 2 | 1 1 | 17 | | -0.346922 |
|
||
| 6 7 | 1 1 | 70 | | 0.582877 |
|
||
| 7 6 | 1 1 | 55 | | 0.582877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.135664 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063808 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.063808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.192334
|
||
|
||
Printed all double excitations greater than 0.054842
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.460972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474124 12.901577
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473763 12.891752
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.473763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473773 12.892023
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.884891652131159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1167 %
|
||
|
||
Double Excitation Contribution : 99.8833 %
|
||
|
||
||T1||/||T2|| : 0.0342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.008704 |
|
||
| 3 2 | 1 1 | 17 | | -0.008704 |
|
||
| 6 7 | 1 1 | 70 | | -0.020290 |
|
||
| 6 7 | 2 1 | 71 | | -0.007273 |
|
||
| 7 6 | 1 1 | 55 | | -0.020290 |
|
||
| 7 6 | 2 1 | 56 | | -0.007273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.886785 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.349299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.006831
|
||
|
||
Printed all double excitations greater than 0.199883
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.894870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4363305693 11.8731587630
|
||
2 0.8733810233 23.7659065863
|
||
3 0.8754926067 23.8233656950
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.922334235764197
|
||
@@ 4 2 -198.485283781750212
|
||
@@ 4 3 -198.483172198293659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1556 % / 99.4631 %
|
||
|
||
||T1||/||T2|| : 0.0619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.013242 |
|
||
| 3 2 | 1 1 | 17 | | 0.013242 |
|
||
| 6 7 | 1 1 | 70 | | -0.036853 |
|
||
| 6 7 | 2 1 | 71 | | -0.014545 |
|
||
| 7 6 | 1 1 | 55 | | 0.036853 |
|
||
| 7 6 | 2 1 | 56 | | 0.014545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.914876 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.265399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.012350
|
||
|
||
|
||
Printed all double excitations greater than 0.199618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3530 % / 1.2316 %
|
||
|
||
||T1||/||T2|| : 7.8807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.404955 |
|
||
| 3 2 | 1 1 | 17 | | -0.404955 |
|
||
| 6 7 | 1 1 | 70 | | 0.569117 |
|
||
| 7 6 | 1 1 | 55 | | 0.569117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029714 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198409
|
||
|
||
|
||
Printed all double excitations greater than 0.025176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.7774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2332 % / 56.9894 %
|
||
|
||
||T1||/||T2|| : 0.8646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.342413 |
|
||
| 3 2 | 1 1 | 17 | | 0.342413 |
|
||
| 6 7 | 1 1 | 70 | | 0.307268 |
|
||
| 7 6 | 1 1 | 55 | | -0.307268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.198428 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.686773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.130809
|
||
|
||
|
||
Printed all double excitations greater than 0.151291
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.875493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.437064 11.893110
|
||
2 0.873363 23.765419
|
||
3 0.876453 23.849496
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.876453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.437028 11.892135
|
||
2 0.873366 23.765494
|
||
3 0.876425 23.848750
|
||
|
||
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.482239355310924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1555 % / 99.4613 %
|
||
|
||
||T1||/||T2|| : 0.0620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.013270 |
|
||
| 3 2 | 1 1 | 17 | | 0.013270 |
|
||
| 6 7 | 1 1 | 70 | | -0.036967 |
|
||
| 6 7 | 2 1 | 71 | | -0.014555 |
|
||
| 7 6 | 1 1 | 55 | | 0.036967 |
|
||
| 7 6 | 2 1 | 56 | | 0.014555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.914564 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.266201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.012380
|
||
|
||
|
||
Printed all double excitations greater than 0.199616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3526 % / 1.2301 %
|
||
|
||
||T1||/||T2|| : 7.8855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.404948 |
|
||
| 3 2 | 1 1 | 17 | | -0.404948 |
|
||
| 6 7 | 1 1 | 70 | | 0.569131 |
|
||
| 7 6 | 1 1 | 55 | | 0.569131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029696 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.2260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2374 % / 54.5366 %
|
||
|
||
||T1||/||T2|| : 0.9087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.348349 |
|
||
| 3 2 | 1 1 | 17 | | 0.348349 |
|
||
| 6 7 | 1 1 | 70 | | 0.320138 |
|
||
| 7 6 | 1 1 | 55 | | -0.320138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.193782 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.671357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.134501
|
||
|
||
|
||
Printed all double excitations greater than 0.148019
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.873366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.437144 11.895282
|
||
2 0.873357 23.765253
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.485307817866271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1555 % / 99.4613 %
|
||
|
||
||T1||/||T2|| : 0.0620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.013270 |
|
||
| 3 2 | 1 1 | 17 | | 0.013270 |
|
||
| 6 7 | 1 1 | 70 | | -0.036967 |
|
||
| 6 7 | 2 1 | 71 | | -0.014555 |
|
||
| 7 6 | 1 1 | 55 | | 0.036967 |
|
||
| 7 6 | 2 1 | 56 | | 0.014555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.914564 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.266201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.012380
|
||
|
||
|
||
Printed all double excitations greater than 0.199616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3526 % / 1.2301 %
|
||
|
||
||T1||/||T2|| : 7.8855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.404948 |
|
||
| 3 2 | 1 1 | 17 | | -0.404948 |
|
||
| 6 7 | 1 1 | 70 | | 0.569131 |
|
||
| 7 6 | 1 1 | 55 | | 0.569131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029696 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025162
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.437144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451744 12.292571
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451305 12.280624
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451318 12.280982
|
||
|
||
Converged root to diff. -0.000013 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.907346996281490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1540 % / 99.4265 %
|
||
|
||
||T1||/||T2|| : 0.0649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.014041 |
|
||
| 3 2 | 1 1 | 17 | | 0.014041 |
|
||
| 6 7 | 1 1 | 70 | | -0.038980 |
|
||
| 6 7 | 2 1 | 71 | | -0.014733 |
|
||
| 7 6 | 1 1 | 55 | | 0.038980 |
|
||
| 7 6 | 2 1 | 56 | | 0.014733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.908692 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.281082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.012954
|
||
|
||
|
||
Printed all double excitations greater than 0.199580
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.847410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5907750066 16.0758056856
|
||
2 0.7720685495 21.0090539368
|
||
3 0.8423457279 22.9213932401
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.767889798460487
|
||
@@ 5 2 -198.586596255539973
|
||
@@ 5 3 -198.516319077115668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5141 %
|
||
|
||
Double Excitation Contribution : 5.4859 %
|
||
|
||
||T1||/||T2|| : 4.1507
|
||
|
||
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 | 114 | | -0.251626 |
|
||
| 3 7 | 1 1 | 129 | | -0.251626 |
|
||
| 5 1 | 1 2 | 29 | | 0.882186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.051642 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112475 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.061536 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.061536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.194437
|
||
|
||
Printed all double excitations greater than 0.046844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2030 %
|
||
|
||
Double Excitation Contribution : 6.7970 %
|
||
|
||
||T1||/||T2|| : 3.7030
|
||
|
||
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 | 114 | | -0.678218 |
|
||
| 3 7 | 1 1 | 129 | | 0.678218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.091277 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.091277 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.073406 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.073406 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.055660 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.055660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.193083
|
||
|
||
Printed all double excitations greater than 0.052142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2106 %
|
||
|
||
Double Excitation Contribution : 9.7894 %
|
||
|
||
||T1||/||T2|| : 3.0356
|
||
|
||
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 | 114 | | 0.584715 |
|
||
| 3 7 | 1 1 | 129 | | 0.584715 |
|
||
| 5 1 | 1 2 | 29 | | 0.345418 |
|
||
| 5 1 | 2 2 | 30 | | 0.253049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.094950 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.094950 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.076850 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.065915 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.065915 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.083916 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.083916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.189958
|
||
|
||
Printed all double excitations greater than 0.062576
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.842346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590800 16.076481
|
||
2 0.772068 21.009035
|
||
3 0.842349 22.921483
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.516315767885231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5154 %
|
||
|
||
Double Excitation Contribution : 5.4846 %
|
||
|
||
||T1||/||T2|| : 4.1513
|
||
|
||
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 | 114 | | -0.251695 |
|
||
| 3 7 | 1 1 | 129 | | -0.251695 |
|
||
| 5 1 | 1 2 | 29 | | 0.882151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.051637 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112464 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.061505 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.061505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.194438
|
||
|
||
Printed all double excitations greater than 0.046838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2062 %
|
||
|
||
Double Excitation Contribution : 6.7938 %
|
||
|
||
||T1||/||T2|| : 3.7040
|
||
|
||
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 | 114 | | -0.678231 |
|
||
| 3 7 | 1 1 | 129 | | 0.678231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.091255 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.091255 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.073379 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.073379 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.055637 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.055637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.193087
|
||
|
||
Printed all double excitations greater than 0.052130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2305 %
|
||
|
||
Double Excitation Contribution : 9.7695 %
|
||
|
||
||T1||/||T2|| : 3.0391
|
||
|
||
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 | 114 | | 0.584797 |
|
||
| 3 7 | 1 1 | 129 | | 0.584797 |
|
||
| 5 1 | 1 2 | 29 | | 0.345421 |
|
||
| 5 1 | 2 2 | 30 | | 0.253103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.094922 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.094922 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.076794 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.065897 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.065897 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.083575 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.083575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.189979
|
||
|
||
Printed all double excitations greater than 0.062512
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.772068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591141 16.085770
|
||
2 0.772032 21.008067
|
||
|
||
Converged root to diff. 0.000036 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.586632529482159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5373 %
|
||
|
||
Double Excitation Contribution : 5.4627 %
|
||
|
||
||T1||/||T2|| : 4.1601
|
||
|
||
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 | 114 | | -0.252652 |
|
||
| 3 7 | 1 1 | 129 | | -0.252652 |
|
||
| 5 1 | 1 2 | 29 | | 0.881696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.051564 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112361 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.060997 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.060997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.194461
|
||
|
||
Printed all double excitations greater than 0.046745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3191 %
|
||
|
||
Double Excitation Contribution : 6.6809 %
|
||
|
||
||T1||/||T2|| : 3.7374
|
||
|
||
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 | 114 | | -0.678651 |
|
||
| 3 7 | 1 1 | 129 | | 0.678651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.090957 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.090957 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.073044 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.073044 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.052680 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.052680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.193204
|
||
|
||
Printed all double excitations greater than 0.051695
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591951 16.107803
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591948 16.107719
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.766717023127057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5885 %
|
||
|
||
Double Excitation Contribution : 5.4115 %
|
||
|
||
||T1||/||T2|| : 4.1808
|
||
|
||
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 | 114 | | -0.254926 |
|
||
| 3 7 | 1 1 | 129 | | -0.254926 |
|
||
| 5 1 | 1 2 | 29 | | 0.880600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.051393 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112110 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.059798 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.059798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.194513
|
||
|
||
Printed all double excitations greater than 0.046525
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.736271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3498162688 9.5189848920
|
||
2 0.5482185217 14.9177848247
|
||
3 0.7355339417 20.0148966883
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.008848536278634
|
||
@@ 5 2 -198.810446283345158
|
||
@@ 5 3 -198.623130863291692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1382 % / 0.5464 %
|
||
|
||
||T1||/||T2|| : 12.0441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.958398 |
|
||
| 5 1 | 2 2 | 30 | | -0.257381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003402 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008374 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010617 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008168 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008783 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005557 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007980 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003747 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003629 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006403 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.013052 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005045 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004097 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004097 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003971 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005233 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006525 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003652 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006525 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003652 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.011416 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009526 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003504 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003504 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010474 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003773 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004234 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004957 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003966 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007980 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014288 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006850 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003725 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005716 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008476 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005627 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003492 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004095 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005532 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.007030 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003931 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003786 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003492 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004095 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005532 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.007030 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003931 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003786 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004460 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003429 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004190 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004068 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004653 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003379 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004460 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003429 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004190 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006538 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003376 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004151 |
|
||
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003488 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003614 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003376 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004151 |
|
||
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003488 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003614 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003769 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006187 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004030 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003737 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005163 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003531 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004089 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003895 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007566 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.011245 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004030 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003737 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005163 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003531 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004089 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007566 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.011245 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003895 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008226 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004244 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.003508 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004357 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003622 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009918 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003610 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004903 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003623 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009403 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005654 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005148 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.007020 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003934 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008226 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004244 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.003508 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004357 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003622 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009918 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003610 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004903 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003623 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009403 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005654 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005148 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.007020 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199314
|
||
|
||
|
||
Printed all double excitations greater than 0.003310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1422 % / 98.2236 %
|
||
|
||
||T1||/||T2|| : 0.1289
|
||
|
||
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 | 114 | | 0.074349 |
|
||
| 3 7 | 1 1 | 129 | | 0.074349 |
|
||
| 5 1 | 1 2 | 29 | | -0.055050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.669373 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.669370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.025567
|
||
|
||
|
||
Printed all double excitations greater than 0.198359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6261 % / 1.1794 %
|
||
|
||
||T1||/||T2|| : 7.3747
|
||
|
||
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 | 114 | | 0.681681 |
|
||
| 3 7 | 1 1 | 129 | | 0.681684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.045264 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.045264 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.034797 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.034797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198186
|
||
|
||
|
||
Printed all double excitations greater than 0.026874
|
||
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= 0.735534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349817 9.519010
|
||
2 0.548236 14.918257
|
||
3 0.735531 20.014821
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.623133653913243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1382 % / 0.5464 %
|
||
|
||
||T1||/||T2|| : 12.0441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.958398 |
|
||
| 5 1 | 2 2 | 30 | | -0.257381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003402 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008374 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010617 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008168 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008783 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005557 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007980 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003747 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003629 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006403 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.013052 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005045 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004097 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004097 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003971 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005233 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006525 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003652 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006525 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003652 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.011416 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009526 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003504 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003504 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010474 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003773 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004234 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004957 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003966 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007980 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014288 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006850 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003725 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005716 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008476 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005627 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003492 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004095 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005532 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.007030 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003931 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003786 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003492 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004095 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005532 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.007030 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003931 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003786 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004460 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003429 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004190 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004068 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004653 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003379 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004460 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003429 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004190 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006538 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003376 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004151 |
|
||
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003488 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003614 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003376 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004151 |
|
||
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003488 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003614 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003769 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006187 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004030 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003737 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005163 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003531 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004089 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003895 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007566 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.011245 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004030 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003737 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005163 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003531 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004089 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007566 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.011245 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003895 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008226 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004244 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.003508 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004357 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003622 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009918 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003610 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004903 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003623 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009402 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005653 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005148 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.007020 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003934 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008226 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004244 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.003508 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004357 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003622 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009918 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003610 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004903 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003623 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009402 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005653 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005148 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.007020 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199314
|
||
|
||
|
||
Printed all double excitations greater than 0.003310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1422 % / 98.2233 %
|
||
|
||
||T1||/||T2|| : 0.1289
|
||
|
||
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 | 114 | | 0.074360 |
|
||
| 3 7 | 1 1 | 129 | | 0.074359 |
|
||
| 5 1 | 1 2 | 29 | | -0.055046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.669372 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.669369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.025569
|
||
|
||
|
||
Printed all double excitations greater than 0.198359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6261 % / 1.1794 %
|
||
|
||
||T1||/||T2|| : 7.3747
|
||
|
||
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 | 114 | | 0.681681 |
|
||
| 3 7 | 1 1 | 129 | | 0.681684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.045264 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.045264 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.034797 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.034797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198186
|
||
|
||
|
||
Printed all double excitations greater than 0.026874
|
||
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= 0.548236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350121 9.527266
|
||
2 0.552524 15.034945
|
||
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= 0.552524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350116 9.527133
|
||
2 0.552430 15.032389
|
||
|
||
Converged root to diff. 0.000094 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.806234649400267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1377 % / 0.5436 %
|
||
|
||
||T1||/||T2|| : 12.0732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.958415 |
|
||
| 5 1 | 2 2 | 30 | | -0.257350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003400 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008351 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010583 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008159 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008771 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005554 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007963 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003738 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003612 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006397 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.013033 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005036 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004095 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004095 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003969 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005231 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006488 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003650 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006488 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003650 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.011394 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009505 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003498 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003498 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010464 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003771 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004233 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004955 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003964 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007963 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014224 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006828 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003721 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005701 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008459 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005616 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003472 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004089 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005498 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006988 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003927 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003779 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003472 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004089 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005498 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006988 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003927 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003779 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004453 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003428 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004189 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004071 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004654 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003371 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004453 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003428 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004189 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006524 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003374 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004154 |
|
||
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003490 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003619 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003374 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004154 |
|
||
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003490 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003619 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003772 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006182 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004014 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003733 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005168 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003528 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004089 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003894 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007544 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.011218 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004014 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003733 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005168 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003528 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004089 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007544 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.011218 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003894 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008188 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004242 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.003496 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004345 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003615 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009870 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003605 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004871 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003613 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009201 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005581 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005124 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.007005 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003927 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008188 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004242 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.003496 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004345 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003615 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009870 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003605 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004871 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003613 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009201 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005581 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005124 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.007005 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.003302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1418 % / 98.1576 %
|
||
|
||
||T1||/||T2|| : 0.1315
|
||
|
||
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 | 114 | | 0.076742 |
|
||
| 3 7 | 1 1 | 129 | | 0.076742 |
|
||
| 5 1 | 1 2 | 29 | | -0.054252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.669010 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.669007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
|
||
Printed all single excitations greater than 0.026082
|
||
|
||
|
||
Printed all double excitations greater than 0.198292
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350116
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350420 9.535411
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350420 9.535402
|
||
|
||
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 -199.008245216813776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1373 % / 0.5409 %
|
||
|
||
||T1||/||T2|| : 12.1013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.958428 |
|
||
| 5 1 | 2 2 | 30 | | -0.257319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003399 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008324 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010551 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008149 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008761 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005551 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007949 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003729 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003599 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006391 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.013013 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005027 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004090 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004090 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003965 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005227 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006453 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003647 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006453 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003647 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.011365 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009483 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003493 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003493 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010454 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003768 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004233 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004952 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003962 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007949 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014150 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006806 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003719 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005686 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008440 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005610 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003451 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004085 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005465 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006952 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003922 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003773 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003451 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004085 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005465 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006952 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003922 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003773 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004448 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003427 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004189 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004071 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004653 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003364 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004448 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003427 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004189 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006508 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003373 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004155 |
|
||
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003490 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003623 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003373 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004155 |
|
||
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003490 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003623 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003774 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006183 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004003 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003729 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005171 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003526 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004089 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003893 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007521 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.011194 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004003 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003729 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005171 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003526 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004089 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007521 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.011194 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003893 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008130 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004236 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.003476 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004334 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003611 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009805 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003597 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004840 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003594 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009088 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005517 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005101 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006989 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003921 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008130 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004236 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.003476 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004334 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003611 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009805 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003597 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004840 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003594 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009088 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005517 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005101 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006989 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.003294
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.850801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3674730475 9.9994502831
|
||
2 0.6667515479 18.1432325431
|
||
3 0.7932855038 21.5863966314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.991191757508176
|
||
@@ 6 2 -198.691913257111935
|
||
@@ 6 3 -198.565379301259867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5194 %
|
||
|
||
Double Excitation Contribution : 15.4806 %
|
||
|
||
||T1||/||T2|| : 2.3366
|
||
|
||
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 | 31 | | 0.894661 |
|
||
| 5 2 | 2 1 | 32 | | -0.202171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.319439 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.084439 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.100754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.183869
|
||
|
||
Printed all double excitations greater than 0.078691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5098 %
|
||
|
||
Double Excitation Contribution : 6.4902 %
|
||
|
||
||T1||/||T2|| : 3.7958
|
||
|
||
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 | 82 | | 0.953571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.059465 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.126874 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056280 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.062980 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.193401
|
||
|
||
Printed all double excitations greater than 0.050952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.5674 %
|
||
|
||
Double Excitation Contribution : 86.4326 %
|
||
|
||
||T1||/||T2|| : 0.3962
|
||
|
||
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 | 83 | | 0.216859 |
|
||
| 5 2 | 1 1 | 31 | | 0.272351 |
|
||
| 5 2 | 2 1 | 32 | | -0.095539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.852461 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.197458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.073668
|
||
|
||
Printed all double excitations greater than 0.185938
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.793286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367677 10.004996
|
||
2 0.666678 18.141237
|
||
3 0.794903 21.630399
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.794903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367672 10.004855
|
||
2 0.666682 18.141352
|
||
3 0.794858 21.629191
|
||
|
||
Converged root to diff. 0.000044 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.563806631192421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6064 %
|
||
|
||
Double Excitation Contribution : 15.3936 %
|
||
|
||
||T1||/||T2|| : 2.3444
|
||
|
||
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 | 31 | | 0.895146 |
|
||
| 5 2 | 2 1 | 32 | | -0.202174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.318306 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.084215 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.100553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.183963
|
||
|
||
Printed all double excitations greater than 0.078469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5457 %
|
||
|
||
Double Excitation Contribution : 6.4543 %
|
||
|
||
||T1||/||T2|| : 3.8070
|
||
|
||
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 | 82 | | 0.953753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.059356 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.126436 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056043 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.062738 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.058764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.193438
|
||
|
||
Printed all double excitations greater than 0.050811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8097 %
|
||
|
||
Double Excitation Contribution : 86.1903 %
|
||
|
||
||T1||/||T2|| : 0.4003
|
||
|
||
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 | 83 | | 0.222885 |
|
||
| 5 2 | 1 1 | 31 | | 0.271266 |
|
||
| 5 2 | 2 1 | 32 | | -0.097077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.851136 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.197609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.074323
|
||
|
||
Printed all double excitations greater than 0.185677
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.666682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368111 10.016815
|
||
2 0.666544 18.137581
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.666544
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368112 10.016826
|
||
2 0.666544 18.137572
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.692121273704089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.7940 %
|
||
|
||
Double Excitation Contribution : 15.2060 %
|
||
|
||
||T1||/||T2|| : 2.3614
|
||
|
||
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 | 31 | | 0.896190 |
|
||
| 5 2 | 2 1 | 32 | | -0.202173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.315848 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.083713 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.100127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.184167
|
||
|
||
Printed all double excitations greater than 0.077990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6215 %
|
||
|
||
Double Excitation Contribution : 6.3785 %
|
||
|
||
||T1||/||T2|| : 3.8311
|
||
|
||
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 | 82 | | 0.954106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.059104 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.125487 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.055564 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.062254 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.058194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.193516
|
||
|
||
Printed all double excitations greater than 0.050512
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.368112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369063 10.042710
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369060 10.042637
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.989604661190270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1799 %
|
||
|
||
Double Excitation Contribution : 14.8201 %
|
||
|
||
||T1||/||T2|| : 2.3974
|
||
|
||
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 | 31 | | 0.898333 |
|
||
| 5 2 | 2 1 | 32 | | -0.202177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.310749 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.082650 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.099204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.184586
|
||
|
||
Printed all double excitations greater than 0.076994
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.839020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3413790113 9.2893954374
|
||
2 0.6525768400 17.7575191198
|
||
3 0.7202327176 19.5985291994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.017285793747590
|
||
@@ 6 2 -198.706087965035010
|
||
@@ 6 3 -198.638432087426906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2097 % / 2.7661 %
|
||
|
||
||T1||/||T2|| : 5.7100
|
||
|
||
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 | 31 | | 0.954804 |
|
||
| 5 2 | 2 1 | 32 | | -0.228042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.127795 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.046747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.197002
|
||
|
||
|
||
Printed all double excitations greater than 0.034501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6205 % / 1.5717 %
|
||
|
||
||T1||/||T2|| : 6.6795
|
||
|
||
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 | 82 | | 0.970696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.063502 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050813 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.031741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.197796
|
||
|
||
|
||
Printed all double excitations greater than 0.029613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8553 %
|
||
|
||
Double Excitation Contribution (+/-): 3.5493 % / 75.5955 %
|
||
|
||
||T1||/||T2|| : 0.5133
|
||
|
||
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 | 83 | | 0.234232 |
|
||
| 1 6 | 6 1 | 87 | | -0.095455 |
|
||
| 5 2 | 1 1 | 31 | | 0.357003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.801997 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.190503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9332
|
||
|
||
|
||
Printed all single excitations greater than 0.091335
|
||
|
||
|
||
Printed all double excitations greater than 0.177927
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.720233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.341671 9.297346
|
||
2 0.652424 17.753351
|
||
3 0.723873 19.697593
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.723873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.341669 9.297274
|
||
2 0.652441 17.753835
|
||
3 0.723768 19.694718
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.723768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.341669 9.297274
|
||
2 0.652441 17.753821
|
||
3 0.723771 19.694798
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.634894291856114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2090 % / 2.7294 %
|
||
|
||
||T1||/||T2|| : 5.7473
|
||
|
||
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 | 31 | | 0.955049 |
|
||
| 5 2 | 2 1 | 32 | | -0.227818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.126653 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.046519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.197040
|
||
|
||
|
||
Printed all double excitations greater than 0.034284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6125 % / 1.5476 %
|
||
|
||
||T1||/||T2|| : 6.7300
|
||
|
||
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 | 82 | | 0.970883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.063085 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050415 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.031454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.197828
|
||
|
||
|
||
Printed all double excitations greater than 0.029395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0720 %
|
||
|
||
Double Excitation Contribution (+/-): 3.5259 % / 75.4021 %
|
||
|
||
||T1||/||T2|| : 0.5167
|
||
|
||
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 | 83 | | 0.242682 |
|
||
| 1 6 | 6 1 | 87 | | -0.095900 |
|
||
| 5 2 | 1 1 | 31 | | 0.354872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.800603 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.190794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9335
|
||
|
||
|
||
Printed all single excitations greater than 0.091809
|
||
|
||
|
||
Printed all double excitations greater than 0.177683
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.652441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.341834 9.301766
|
||
2 0.652346 17.751227
|
||
|
||
Converged root to diff. 0.000095 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.706319203801570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2087 % / 2.7085 %
|
||
|
||
||T1||/||T2|| : 5.7688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.955186 |
|
||
| 5 2 | 2 1 | 32 | | -0.227699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.125989 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.046402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.197061
|
||
|
||
|
||
Printed all double excitations greater than 0.034160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6084 % / 1.5350 %
|
||
|
||
||T1||/||T2|| : 6.7570
|
||
|
||
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 | 82 | | 0.970964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.062868 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050213 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.031302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197845
|
||
|
||
|
||
Printed all double excitations greater than 0.029280
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.341834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342533 9.320802
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.342533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342533 9.320809
|
||
|
||
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 -199.016131369197723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2074 % / 2.6270 %
|
||
|
||
||T1||/||T2|| : 5.8550
|
||
|
||
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 | 31 | | 0.955727 |
|
||
| 5 2 | 2 1 | 32 | | -0.227206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.123406 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.045888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.197145
|
||
|
||
|
||
Printed all double excitations greater than 0.033671
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.850801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3674730475 9.9994502831
|
||
2 0.6667515479 18.1432325431
|
||
3 0.7932855038 21.5863966314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.991191757508176
|
||
@@ 7 2 -198.691913257111906
|
||
@@ 7 3 -198.565379301259867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5194 %
|
||
|
||
Double Excitation Contribution : 15.4806 %
|
||
|
||
||T1||/||T2|| : 2.3366
|
||
|
||
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 | 39 | | 0.894661 |
|
||
| 5 3 | 2 1 | 40 | | -0.202171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.319439 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.084439 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.100754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.183869
|
||
|
||
Printed all double excitations greater than 0.078691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5098 %
|
||
|
||
Double Excitation Contribution : 6.4902 %
|
||
|
||
||T1||/||T2|| : 3.7958
|
||
|
||
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 | 90 | | 0.953571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.059465 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.126874 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056280 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.062980 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.193401
|
||
|
||
Printed all double excitations greater than 0.050952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.5674 %
|
||
|
||
Double Excitation Contribution : 86.4326 %
|
||
|
||
||T1||/||T2|| : 0.3962
|
||
|
||
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 | 91 | | 0.216859 |
|
||
| 5 3 | 1 1 | 39 | | 0.272351 |
|
||
| 5 3 | 2 1 | 40 | | -0.095539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.852461 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.197458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.073668
|
||
|
||
Printed all double excitations greater than 0.185938
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.793286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367677 10.004996
|
||
2 0.666678 18.141237
|
||
3 0.794903 21.630399
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.794903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367672 10.004855
|
||
2 0.666682 18.141352
|
||
3 0.794858 21.629191
|
||
|
||
Converged root to diff. 0.000044 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.563806631192392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6064 %
|
||
|
||
Double Excitation Contribution : 15.3936 %
|
||
|
||
||T1||/||T2|| : 2.3444
|
||
|
||
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 | 39 | | 0.895146 |
|
||
| 5 3 | 2 1 | 40 | | -0.202174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.318306 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.084215 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.100553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.183963
|
||
|
||
Printed all double excitations greater than 0.078469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5457 %
|
||
|
||
Double Excitation Contribution : 6.4543 %
|
||
|
||
||T1||/||T2|| : 3.8070
|
||
|
||
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 | 90 | | 0.953753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.059356 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.126436 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056043 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.062738 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.058764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.193438
|
||
|
||
Printed all double excitations greater than 0.050811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8097 %
|
||
|
||
Double Excitation Contribution : 86.1903 %
|
||
|
||
||T1||/||T2|| : 0.4003
|
||
|
||
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 | 91 | | 0.222885 |
|
||
| 5 3 | 1 1 | 39 | | 0.271266 |
|
||
| 5 3 | 2 1 | 40 | | -0.097077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.851136 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.197609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.074323
|
||
|
||
Printed all double excitations greater than 0.185677
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.666682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368111 10.016815
|
||
2 0.666544 18.137581
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.666544
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368112 10.016826
|
||
2 0.666544 18.137572
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.692121273704061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.7940 %
|
||
|
||
Double Excitation Contribution : 15.2060 %
|
||
|
||
||T1||/||T2|| : 2.3614
|
||
|
||
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 | 39 | | 0.896190 |
|
||
| 5 3 | 2 1 | 40 | | -0.202173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.315848 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.083713 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.100127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.184167
|
||
|
||
Printed all double excitations greater than 0.077990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6215 %
|
||
|
||
Double Excitation Contribution : 6.3785 %
|
||
|
||
||T1||/||T2|| : 3.8311
|
||
|
||
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 | 90 | | 0.954106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.059104 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.125487 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.055564 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.062254 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.058194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.193516
|
||
|
||
Printed all double excitations greater than 0.050512
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.368112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369063 10.042710
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369060 10.042637
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.989604661190270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1799 %
|
||
|
||
Double Excitation Contribution : 14.8201 %
|
||
|
||
||T1||/||T2|| : 2.3974
|
||
|
||
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 | 39 | | 0.898333 |
|
||
| 5 3 | 2 1 | 40 | | -0.202177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.310749 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.082650 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.099204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.184586
|
||
|
||
Printed all double excitations greater than 0.076994
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.839020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3413790113 9.2893954374
|
||
2 0.6525768400 17.7575191198
|
||
3 0.7202327176 19.5985291994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.017285793747561
|
||
@@ 7 2 -198.706087965034982
|
||
@@ 7 3 -198.638432087426878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2097 % / 2.7661 %
|
||
|
||
||T1||/||T2|| : 5.7100
|
||
|
||
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 | 39 | | 0.954804 |
|
||
| 5 3 | 2 1 | 40 | | -0.228042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.127795 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.046747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.197002
|
||
|
||
|
||
Printed all double excitations greater than 0.034501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6205 % / 1.5717 %
|
||
|
||
||T1||/||T2|| : 6.6795
|
||
|
||
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 | 90 | | 0.970696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.063502 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050813 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.031741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.197796
|
||
|
||
|
||
Printed all double excitations greater than 0.029613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8553 %
|
||
|
||
Double Excitation Contribution (+/-): 3.5493 % / 75.5955 %
|
||
|
||
||T1||/||T2|| : 0.5133
|
||
|
||
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 | 91 | | 0.234232 |
|
||
| 1 7 | 6 1 | 95 | | -0.095455 |
|
||
| 5 3 | 1 1 | 39 | | 0.357003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.801997 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.190503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9332
|
||
|
||
|
||
Printed all single excitations greater than 0.091335
|
||
|
||
|
||
Printed all double excitations greater than 0.177927
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.720233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.341671 9.297346
|
||
2 0.652424 17.753351
|
||
3 0.723873 19.697593
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.723873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.341669 9.297274
|
||
2 0.652441 17.753835
|
||
3 0.723768 19.694718
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.723768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.341669 9.297274
|
||
2 0.652441 17.753821
|
||
3 0.723771 19.694798
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.634894291856114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2090 % / 2.7294 %
|
||
|
||
||T1||/||T2|| : 5.7473
|
||
|
||
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 | 39 | | 0.955049 |
|
||
| 5 3 | 2 1 | 40 | | -0.227818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.126653 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.046519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.197040
|
||
|
||
|
||
Printed all double excitations greater than 0.034284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6125 % / 1.5476 %
|
||
|
||
||T1||/||T2|| : 6.7300
|
||
|
||
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 | 90 | | 0.970883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.063085 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050415 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.031454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.197828
|
||
|
||
|
||
Printed all double excitations greater than 0.029395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0720 %
|
||
|
||
Double Excitation Contribution (+/-): 3.5259 % / 75.4021 %
|
||
|
||
||T1||/||T2|| : 0.5167
|
||
|
||
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 | 91 | | 0.242682 |
|
||
| 1 7 | 6 1 | 95 | | -0.095900 |
|
||
| 5 3 | 1 1 | 39 | | 0.354872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.800603 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.190794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9335
|
||
|
||
|
||
Printed all single excitations greater than 0.091809
|
||
|
||
|
||
Printed all double excitations greater than 0.177683
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.652441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.341834 9.301766
|
||
2 0.652346 17.751227
|
||
|
||
Converged root to diff. 0.000095 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.706319203801542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2087 % / 2.7085 %
|
||
|
||
||T1||/||T2|| : 5.7688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.955186 |
|
||
| 5 3 | 2 1 | 40 | | -0.227699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.125989 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.046402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.197061
|
||
|
||
|
||
Printed all double excitations greater than 0.034160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6084 % / 1.5350 %
|
||
|
||
||T1||/||T2|| : 6.7570
|
||
|
||
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 | 90 | | 0.970964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.062868 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050213 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.031302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197845
|
||
|
||
|
||
Printed all double excitations greater than 0.029280
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.341834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342533 9.320802
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.342533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342533 9.320809
|
||
|
||
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 -199.016131369197723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2074 % / 2.6270 %
|
||
|
||
||T1||/||T2|| : 5.8550
|
||
|
||
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 | 39 | | 0.955727 |
|
||
| 5 3 | 2 1 | 40 | | -0.227206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.123406 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.045888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.197145
|
||
|
||
|
||
Printed all double excitations greater than 0.033671
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.775950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5406276938 14.7112278897
|
||
2 0.7720336612 21.0081045769
|
||
3 0.7753724007 21.0989563009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.818037111266932
|
||
@@ 8 2 -198.586631143872921
|
||
@@ 8 3 -198.583292404349066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2459 %
|
||
|
||
Double Excitation Contribution : 99.7541 %
|
||
|
||
||T1||/||T2|| : 0.0497
|
||
|
||
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 | 70 | | 0.031724 |
|
||
| 3 6 | 1 1 | 55 | | -0.031724 |
|
||
| 6 3 | 1 1 | 32 | | 0.011266 |
|
||
| 7 2 | 1 1 | 17 | | -0.011266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.674585 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.674585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.009919
|
||
|
||
Printed all double excitations greater than 0.199754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3135 %
|
||
|
||
Double Excitation Contribution : 6.6865 %
|
||
|
||
||T1||/||T2|| : 3.7357
|
||
|
||
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 | 70 | | 0.678632 |
|
||
| 3 6 | 1 1 | 55 | | 0.678632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.090971 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.090971 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.052812 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.052812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.193198
|
||
|
||
Printed all double excitations greater than 0.051717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0715 %
|
||
|
||
Double Excitation Contribution : 5.9285 %
|
||
|
||
||T1||/||T2|| : 3.9834
|
||
|
||
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 | 70 | | -0.681129 |
|
||
| 3 6 | 1 1 | 55 | | 0.681129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.091660 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.091660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.193981
|
||
|
||
Printed all double excitations greater than 0.048697
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.775372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540642 14.711611
|
||
2 0.772033 21.008076
|
||
3 0.775371 21.098921
|
||
|
||
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 -198.583293708324106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2460 %
|
||
|
||
Double Excitation Contribution : 99.7540 %
|
||
|
||
||T1||/||T2|| : 0.0497
|
||
|
||
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 | 70 | | 0.031727 |
|
||
| 3 6 | 1 1 | 55 | | -0.031727 |
|
||
| 6 3 | 1 1 | 32 | | 0.011266 |
|
||
| 7 2 | 1 1 | 17 | | -0.011266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.674585 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.674585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.009919
|
||
|
||
Printed all double excitations greater than 0.199754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3135 %
|
||
|
||
Double Excitation Contribution : 6.6865 %
|
||
|
||
||T1||/||T2|| : 3.7357
|
||
|
||
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 | 70 | | 0.678632 |
|
||
| 3 6 | 1 1 | 55 | | 0.678632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.090971 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.090971 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.052812 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.052812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.193198
|
||
|
||
Printed all double excitations greater than 0.051717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0715 %
|
||
|
||
Double Excitation Contribution : 5.9285 %
|
||
|
||
||T1||/||T2|| : 3.9834
|
||
|
||
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 | 70 | | -0.681129 |
|
||
| 3 6 | 1 1 | 55 | | 0.681129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.091660 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.091660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.193981
|
||
|
||
Printed all double excitations greater than 0.048697
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.772033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540723 14.713826
|
||
2 0.772033 21.008092
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.586631615793266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2460 %
|
||
|
||
Double Excitation Contribution : 99.7540 %
|
||
|
||
||T1||/||T2|| : 0.0497
|
||
|
||
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 | 70 | | 0.031727 |
|
||
| 3 6 | 1 1 | 55 | | -0.031727 |
|
||
| 6 3 | 1 1 | 32 | | 0.011266 |
|
||
| 7 2 | 1 1 | 17 | | -0.011266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.674585 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.674585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.009919
|
||
|
||
Printed all double excitations greater than 0.199754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3158 %
|
||
|
||
Double Excitation Contribution : 6.6842 %
|
||
|
||
||T1||/||T2|| : 3.7364
|
||
|
||
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 | 70 | | 0.678641 |
|
||
| 3 6 | 1 1 | 55 | | 0.678641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.090955 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.090955 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.052797 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.052797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.193200
|
||
|
||
Printed all double excitations greater than 0.051708
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.546123 14.860761
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.546123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.546002 14.857476
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.546002
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.546005 14.857549
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.812659892067018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2618 %
|
||
|
||
Double Excitation Contribution : 99.7382 %
|
||
|
||
||T1||/||T2|| : 0.0512
|
||
|
||
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 | 70 | | 0.032874 |
|
||
| 3 6 | 1 1 | 55 | | -0.032874 |
|
||
| 6 3 | 1 1 | 32 | | 0.011424 |
|
||
| 7 2 | 1 1 | 17 | | -0.011424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.674355 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.674355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.010233
|
||
|
||
Printed all double excitations greater than 0.199738
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.774137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5442169389 14.8088962182
|
||
2 0.7591563011 20.6576937858
|
||
3 0.7692296581 20.9318037716
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.814447866129228
|
||
@@ 8 2 -198.599508503894384
|
||
@@ 8 3 -198.589435146960028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1497 % / 98.7637 %
|
||
|
||
||T1||/||T2|| : 0.1048
|
||
|
||
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 | 70 | | -0.067678 |
|
||
| 3 6 | 1 1 | 55 | | -0.067678 |
|
||
| 6 3 | 1 1 | 32 | | -0.021390 |
|
||
| 7 2 | 1 1 | 17 | | -0.021390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.671341 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.671341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.020848
|
||
|
||
|
||
Printed all double excitations greater than 0.198910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5599 % / 1.4505 %
|
||
|
||
||T1||/||T2|| : 6.9815
|
||
|
||
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 | 70 | | 0.691970 |
|
||
| 3 6 | 1 1 | 55 | | 0.691970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046198 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.046198 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.036102 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.036102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.197979
|
||
|
||
|
||
Printed all double excitations greater than 0.028358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5972 % / 8.9853 %
|
||
|
||
||T1||/||T2|| : 3.0717
|
||
|
||
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 | 70 | | -0.666577 |
|
||
| 3 6 | 1 1 | 55 | | 0.666577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.183627 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.183627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.190176
|
||
|
||
|
||
Printed all double excitations greater than 0.061911
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.769230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544335 14.812119
|
||
2 0.759153 20.657598
|
||
3 0.769318 20.934219
|
||
|
||
Converged root to diff. -0.000089 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.589346372038278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1497 % / 98.7623 %
|
||
|
||
||T1||/||T2|| : 0.1049
|
||
|
||
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 | 70 | | -0.067731 |
|
||
| 3 6 | 1 1 | 55 | | -0.067731 |
|
||
| 6 3 | 1 1 | 32 | | -0.021385 |
|
||
| 7 2 | 1 1 | 17 | | -0.021385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.671336 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.671336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.020861
|
||
|
||
|
||
Printed all double excitations greater than 0.198909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5596 % / 1.4500 %
|
||
|
||
||T1||/||T2|| : 6.9828
|
||
|
||
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 | 70 | | 0.691974 |
|
||
| 3 6 | 1 1 | 55 | | 0.691974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046189 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.046189 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.036089 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.036089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
|
||
Printed all double excitations greater than 0.028352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5978 % / 8.7502 %
|
||
|
||
||T1||/||T2|| : 3.1141
|
||
|
||
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 | 70 | | -0.667464 |
|
||
| 3 6 | 1 1 | 55 | | 0.667464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.180690 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.180690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.190423
|
||
|
||
|
||
Printed all double excitations greater than 0.061149
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.759153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544579 14.818745
|
||
2 0.759142 20.657305
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.599522786501382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1496 % / 98.7591 %
|
||
|
||
||T1||/||T2|| : 0.1050
|
||
|
||
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 | 70 | | -0.067846 |
|
||
| 3 6 | 1 1 | 55 | | -0.067846 |
|
||
| 6 3 | 1 1 | 32 | | -0.021399 |
|
||
| 7 2 | 1 1 | 17 | | -0.021399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.671320 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.671320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.020893
|
||
|
||
|
||
Printed all double excitations greater than 0.198906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9919 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5591 % / 1.4491 %
|
||
|
||
||T1||/||T2|| : 6.9855
|
||
|
||
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 | 70 | | 0.691982 |
|
||
| 3 6 | 1 1 | 55 | | 0.691982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046168 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.046168 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.036068 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.036068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028342
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.544579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549543 14.953817
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.549543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549433 14.950834
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.549433
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549435 14.950899
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.809229347405335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 98.6931 %
|
||
|
||
||T1||/||T2|| : 0.1082
|
||
|
||
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 | 70 | | -0.070159 |
|
||
| 3 6 | 1 1 | 55 | | -0.070159 |
|
||
| 6 3 | 1 1 | 32 | | -0.021619 |
|
||
| 7 2 | 1 1 | 17 | | -0.021619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.670935 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.670935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.021521
|
||
|
||
|
||
Printed all double excitations greater than 0.198839
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7748967107
|
||
Total MP2 energy: -199.3387949520
|
||
Total CC2 energy: -199.3455642662
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8879666 | 24.16280 | 194886.140 | 95.91 |
|
||
| ^1Ag | 2 | 0.9071445 | 24.68466 | 199095.208 | 95.74 |
|
||
| ^1Ag | 3 | 0.9106102 | 24.77896 | 199855.826 | 93.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8324956 | 22.65336 | 182711.661 | 98.94 |
|
||
| ^3Ag | 2 | 0.8688161 | 23.64169 | 190683.097 | 98.68 |
|
||
| ^3Ag | 3 | 0.8881951 | 24.16902 | 194936.282 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2272735 | 6.18443 | 49880.772 | 96.18 |
|
||
| ^1B3u | 2 | 0.7339634 | 19.97216 | 161086.343 | 94.63 |
|
||
| ^1B3u | 3 | 0.8219929 | 22.36756 | 180406.589 | 93.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1773753 | 4.82663 | 38929.379 | 98.88 |
|
||
| ^3B3u | 2 | 0.7195264 | 19.57931 | 157917.794 | 98.18 |
|
||
| ^3B3u | 3 | 0.8044672 | 21.89067 | 176560.141 | 97.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2272735 | 6.18443 | 49880.772 | 96.18 |
|
||
| ^1B2u | 2 | 0.7339634 | 19.97216 | 161086.343 | 94.63 |
|
||
| ^1B2u | 3 | 0.8219929 | 22.36756 | 180406.589 | 93.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1773753 | 4.82663 | 38929.379 | 98.88 |
|
||
| ^3B2u | 2 | 0.7195264 | 19.57931 | 157917.794 | 98.18 |
|
||
| ^3B2u | 3 | 0.8044672 | 21.89067 | 176560.141 | 97.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8879664 | 24.16279 | 194886.095 | 95.55 |
|
||
| ^1B1g | 2 | 0.8880970 | 24.16635 | 194914.764 | 95.82 |
|
||
| ^1B1g | 3 | 0.9235995 | 25.13242 | 202706.650 | 92.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8688162 | 23.64169 | 190683.123 | 98.68 |
|
||
| ^3B1g | 2 | 0.8885410 | 24.17843 | 195012.202 | 98.38 |
|
||
| ^3B1g | 3 | 0.9197377 | 25.02734 | 201859.087 | 96.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5999345 | 16.32505 | 131670.400 | 96.60 |
|
||
| ^1B1u | 2 | 0.7604146 | 20.69193 | 166891.704 | 95.11 |
|
||
| ^1B1u | 3 | 0.8262023 | 22.48211 | 181330.449 | 94.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3604890 | 9.80940 | 79118.191 | 99.48 |
|
||
| ^3B1u | 2 | 0.7262591 | 19.76252 | 159395.455 | 98.44 |
|
||
| ^3B1u | 3 | 0.7475919 | 20.34301 | 164077.452 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3930922 | 10.69658 | 86273.766 | 94.78 |
|
||
| ^1B2g | 2 | 0.6535840 | 17.78492 | 143445.102 | 94.91 |
|
||
| ^1B2g | 3 | 0.8418565 | 22.90808 | 184766.140 | 95.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3540990 | 9.63552 | 77715.749 | 98.66 |
|
||
| ^3B2g | 2 | 0.6409599 | 17.44141 | 140674.439 | 98.16 |
|
||
| ^3B2g | 3 | 0.8371772 | 22.78075 | 183739.150 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3930922 | 10.69658 | 86273.766 | 94.78 |
|
||
| ^1B3g | 2 | 0.6535840 | 17.78492 | 143445.102 | 94.91 |
|
||
| ^1B3g | 3 | 0.8418565 | 22.90808 | 184766.140 | 95.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3540990 | 9.63552 | 77715.749 | 98.66 |
|
||
| ^3B3g | 2 | 0.6409599 | 17.44141 | 140674.439 | 98.16 |
|
||
| ^3B3g | 3 | 0.8371772 | 22.78075 | 183739.150 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7604164 | 20.69198 | 166892.099 | 95.11 |
|
||
| ^1Au | 2 | 0.7623244 | 20.74390 | 167310.865 | 95.27 |
|
||
| ^1Au | 3 | 1.0506651 | 28.59005 | 230594.341 | 93.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7475951 | 20.34310 | 164078.152 | 98.24 |
|
||
| ^3Au | 2 | 0.7625834 | 20.75095 | 167367.720 | 98.10 |
|
||
| ^3Au | 3 | 1.0431783 | 28.38632 | 228951.162 | 97.28 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.4575976662
|
||
2 ^1Ag -198.4384197438
|
||
3 ^1Ag -198.4349541145
|
||
1 ^3Ag -198.5130686778
|
||
2 ^3Ag -198.4767481390
|
||
3 ^3Ag -198.4573692031
|
||
1 ^1B3u -199.1182907443
|
||
2 ^1B3u -198.6116008762
|
||
3 ^1B3u -198.5235713562
|
||
1 ^3B3u -199.1681889620
|
||
2 ^3B3u -198.6260378497
|
||
3 ^3B3u -198.5410970621
|
||
1 ^1B2u -199.1182907443
|
||
2 ^1B2u -198.6116008762
|
||
3 ^1B2u -198.5235713562
|
||
1 ^3B2u -199.1681889620
|
||
2 ^3B2u -198.6260378497
|
||
3 ^3B2u -198.5410970621
|
||
1 ^1B1g -198.4575978746
|
||
2 ^1B1g -198.4574672496
|
||
3 ^1B1g -198.4219648029
|
||
1 ^3B1g -198.4767480216
|
||
2 ^3B1g -198.4570232865
|
||
3 ^3B1g -198.4258265827
|
||
1 ^1B1u -198.7456297755
|
||
2 ^1B1u -198.5851497060
|
||
3 ^1B1u -198.5193619404
|
||
1 ^3B1u -198.9850752614
|
||
2 ^3B1u -198.6193051284
|
||
3 ^3B1u -198.5979723822
|
||
1 ^1B2g -198.9524720619
|
||
2 ^1B2g -198.6919802847
|
||
3 ^1B2g -198.5037077819
|
||
1 ^3B2g -198.9914652583
|
||
2 ^3B2g -198.7046043534
|
||
3 ^3B2g -198.5083870925
|
||
1 ^1B3g -198.9524720619
|
||
2 ^1B3g -198.6919802847
|
||
3 ^1B3g -198.5037077819
|
||
1 ^3B3g -198.9914652583
|
||
2 ^3B3g -198.7046043534
|
||
3 ^3B3g -198.5083870925
|
||
1 ^1Au -198.5851479046
|
||
2 ^1Au -198.5832398664
|
||
3 ^1Au -198.2948991312
|
||
1 ^3Au -198.5979691933
|
||
2 ^3Au -198.5829808164
|
||
3 ^3Au -198.3023860050
|
||
|
||
|
||
Total SCF energy: -198.7748967107
|
||
Total RSTAR energy: -199.3455642662
|
||
Total CCSD energy: -199.3390802031
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6343326 | 17.26107 | 139219.919 | 0.56 |
|
||
| ^1Ag | 2 | 0.6427095 | 17.48901 | 141058.426 | 1.37 |
|
||
| ^1Ag | 3 | 0.8950697 | 24.35608 | 196445.084 | 96.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8323020 | 22.64809 | 182669.176 | 98.94 |
|
||
| ^3Ag | 2 | 0.8725414 | 23.74306 | 191500.708 | 98.82 |
|
||
| ^3Ag | 3 | 0.8856881 | 24.10080 | 194386.058 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2246302 | 6.11250 | 49300.622 | 94.90 |
|
||
| ^1B3u | 2 | 0.7479563 | 20.35293 | 164157.442 | 95.08 |
|
||
| ^1B3u | 3 | 0.8405132 | 22.87153 | 184471.318 | 92.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1740606 | 4.73643 | 38201.881 | 98.71 |
|
||
| ^3B3u | 2 | 0.7294937 | 19.85053 | 160105.362 | 98.47 |
|
||
| ^3B3u | 3 | 0.8231438 | 22.39888 | 180659.185 | 97.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2246302 | 6.11250 | 49300.622 | 94.90 |
|
||
| ^1B2u | 2 | 0.7479563 | 20.35293 | 164157.442 | 95.08 |
|
||
| ^1B2u | 3 | 0.8405132 | 22.87153 | 184471.318 | 92.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1740606 | 4.73643 | 38201.881 | 98.71 |
|
||
| ^3B2u | 2 | 0.7294937 | 19.85053 | 160105.362 | 98.47 |
|
||
| ^3B2u | 3 | 0.8231438 | 22.39888 | 180659.185 | 97.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6343327 | 17.26107 | 139219.944 | 0.30 |
|
||
| ^1B1g | 2 | 0.8950700 | 24.35609 | 196445.153 | 95.71 |
|
||
| ^1B1g | 3 | 0.8952887 | 24.36204 | 196493.151 | 96.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6178845 | 16.81349 | 135609.962 | 1.10 |
|
||
| ^3B1g | 2 | 0.8725414 | 23.74306 | 191500.707 | 98.82 |
|
||
| ^3B1g | 3 | 0.8948703 | 24.35066 | 196401.335 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5985384 | 16.28706 | 131363.991 | 95.61 |
|
||
| ^1B1u | 2 | 0.7722904 | 21.01509 | 169498.138 | 95.48 |
|
||
| ^1B1u | 3 | 0.8474098 | 23.05919 | 185984.942 | 94.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3473234 | 9.45115 | 76228.683 | 99.40 |
|
||
| ^3B1u | 2 | 0.6968536 | 18.96235 | 152941.689 | 25.55 |
|
||
| ^3B1u | 3 | 0.7362708 | 20.03495 | 161592.769 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3794158 | 10.32443 | 83272.137 | 90.43 |
|
||
| ^1B2g | 2 | 0.6672125 | 18.15578 | 146436.219 | 95.27 |
|
||
| ^1B2g | 3 | 0.8508012 | 23.15148 | 186729.274 | 93.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3477351 | 9.46235 | 76319.033 | 98.13 |
|
||
| ^3B2g | 2 | 0.6522803 | 17.74945 | 143158.981 | 98.46 |
|
||
| ^3B2g | 3 | 0.8390198 | 22.83089 | 184143.568 | 95.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3794158 | 10.32443 | 83272.137 | 90.43 |
|
||
| ^1B3g | 2 | 0.6672125 | 18.15578 | 146436.219 | 95.27 |
|
||
| ^1B3g | 3 | 0.8508012 | 23.15148 | 186729.274 | 93.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3477351 | 9.46235 | 76319.033 | 98.13 |
|
||
| ^3B3g | 2 | 0.6522803 | 17.74945 | 143158.981 | 98.46 |
|
||
| ^3B3g | 3 | 0.8390198 | 22.83089 | 184143.568 | 95.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6925369 | 18.84489 | 151994.285 | 2.02 |
|
||
| ^1Au | 2 | 0.7722896 | 21.01507 | 169497.971 | 95.48 |
|
||
| ^1Au | 3 | 0.7759502 | 21.11468 | 170301.372 | 94.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6953493 | 18.92142 | 152611.537 | 11.48 |
|
||
| ^3Au | 2 | 0.7596316 | 20.67063 | 166719.870 | 97.98 |
|
||
| ^3Au | 3 | 0.7741372 | 21.06534 | 169903.470 | 98.43 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.7047475717
|
||
2 ^1Ag -198.6963707168
|
||
3 ^1Ag -198.4440105338
|
||
1 ^3Ag -198.5067781902
|
||
2 ^3Ag -198.4665387701
|
||
3 ^3Ag -198.4533921466
|
||
1 ^1B3u -199.1144500372
|
||
2 ^1B3u -198.5911238562
|
||
3 ^1B3u -198.4985670239
|
||
1 ^3B3u -199.1650196234
|
||
2 ^3B3u -198.6095864911
|
||
3 ^3B3u -198.5159363819
|
||
1 ^1B2u -199.1144500372
|
||
2 ^1B2u -198.5911238562
|
||
3 ^1B2u -198.4985670239
|
||
1 ^3B2u -199.1650196234
|
||
2 ^3B2u -198.6095864911
|
||
3 ^3B2u -198.5159363819
|
||
1 ^1B1g -198.7047474579
|
||
2 ^1B1g -198.4440102175
|
||
3 ^1B1g -198.4437915227
|
||
1 ^3B1g -198.7211957464
|
||
2 ^3B1g -198.4665387742
|
||
3 ^3B1g -198.4442098691
|
||
1 ^1B1u -198.7405418127
|
||
2 ^1B1u -198.5667898523
|
||
3 ^1B1u -198.4916704461
|
||
1 ^3B1u -198.9917567633
|
||
2 ^3B1u -198.6422265878
|
||
3 ^3B1u -198.6028093680
|
||
1 ^1B2g -198.9596644269
|
||
2 ^1B2g -198.6718676921
|
||
3 ^1B2g -198.4882790224
|
||
1 ^3B2g -198.9913450996
|
||
2 ^3B2g -198.6867998835
|
||
3 ^3B2g -198.5000603631
|
||
1 ^1B3g -198.9596644269
|
||
2 ^1B3g -198.6718676921
|
||
3 ^1B3g -198.4882790224
|
||
1 ^3B3g -198.9913450996
|
||
2 ^3B3g -198.6867998835
|
||
3 ^3B3g -198.5000603631
|
||
1 ^1Au -198.6465432759
|
||
2 ^1Au -198.5667906176
|
||
3 ^1Au -198.5631300493
|
||
1 ^3Au -198.6437308719
|
||
2 ^3Au -198.5794485764
|
||
3 ^3Au -198.5649430252
|
||
|
||
|
||
Total SCF energy: -198.7748967107
|
||
Total RSTAR energy: -199.3390802031
|
||
Total CC3 energy: -199.3586648050
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4737735 | 12.89203 | 103981.254 | 0.21 |
|
||
| ^1Ag | 2 | 0.4886921 | 13.29799 | 107255.519 | 0.65 |
|
||
| ^1Ag | 3 | 0.8944099 | 24.33813 | 196300.286 | 93.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8336593 | 22.68502 | 182967.056 | 98.56 |
|
||
| ^3Ag | 2 | 0.8733613 | 23.76537 | 191680.653 | 98.42 |
|
||
| ^3Ag | 3 | 0.8824173 | 24.01180 | 193668.214 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2225613 | 6.05620 | 48846.554 | 93.48 |
|
||
| ^1B3u | 2 | 0.7457534 | 20.29298 | 163673.955 | 93.04 |
|
||
| ^1B3u | 3 | 0.8339442 | 22.69277 | 183029.584 | 88.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1736012 | 4.72393 | 38101.061 | 98.41 |
|
||
| ^3B3u | 2 | 0.7278323 | 19.80533 | 159740.732 | 97.80 |
|
||
| ^3B3u | 3 | 0.8171352 | 22.23538 | 179340.455 | 95.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2225613 | 6.05620 | 48846.554 | 93.48 |
|
||
| ^1B2u | 2 | 0.7457534 | 20.29298 | 163673.955 | 93.04 |
|
||
| ^1B2u | 3 | 0.8339442 | 22.69277 | 183029.584 | 88.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1736012 | 4.72393 | 38101.061 | 98.41 |
|
||
| ^3B2u | 2 | 0.7278323 | 19.80533 | 159740.732 | 97.80 |
|
||
| ^3B2u | 3 | 0.8171352 | 22.23538 | 179340.455 | 95.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4737732 | 12.89202 | 103981.187 | 0.12 |
|
||
| ^1B1g | 2 | 0.8944103 | 24.33814 | 196300.379 | 92.48 |
|
||
| ^1B1g | 3 | 0.8961149 | 24.38453 | 196674.486 | 94.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4513178 | 12.28098 | 99052.809 | 0.42 |
|
||
| ^3B1g | 2 | 0.8733570 | 23.76525 | 191679.701 | 98.42 |
|
||
| ^3B1g | 3 | 0.8764254 | 23.84875 | 192353.151 | 45.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5919478 | 16.10772 | 129917.520 | 94.59 |
|
||
| ^1B1u | 2 | 0.7720323 | 21.00807 | 169441.498 | 93.32 |
|
||
| ^1B1u | 3 | 0.8423490 | 22.92148 | 184874.243 | 90.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3504196 | 9.53540 | 76908.209 | 99.32 |
|
||
| ^3B1u | 2 | 0.5524302 | 15.03239 | 121244.404 | 1.70 |
|
||
| ^3B1u | 3 | 0.7355312 | 20.01482 | 161430.427 | 98.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3690601 | 10.04264 | 80999.338 | 85.18 |
|
||
| ^1B2g | 2 | 0.6665435 | 18.13757 | 146289.394 | 93.62 |
|
||
| ^1B2g | 3 | 0.7948582 | 21.62919 | 174451.203 | 13.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3425334 | 9.32081 | 75177.399 | 97.17 |
|
||
| ^3B2g | 2 | 0.6523456 | 17.75123 | 143173.309 | 97.86 |
|
||
| ^3B2g | 3 | 0.7237705 | 19.69480 | 158849.265 | 21.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3690601 | 10.04264 | 80999.338 | 85.18 |
|
||
| ^1B3g | 2 | 0.6665435 | 18.13757 | 146289.394 | 93.62 |
|
||
| ^1B3g | 3 | 0.7948582 | 21.62919 | 174451.203 | 13.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3425334 | 9.32081 | 75177.399 | 97.17 |
|
||
| ^3B3g | 2 | 0.6523456 | 17.75123 | 143173.309 | 97.86 |
|
||
| ^3B3g | 3 | 0.7237705 | 19.69480 | 158849.265 | 21.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5460049 | 14.85755 | 119834.226 | 0.26 |
|
||
| ^1Au | 2 | 0.7720332 | 21.00809 | 169441.698 | 93.32 |
|
||
| ^1Au | 3 | 0.7753711 | 21.09892 | 170174.284 | 94.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5494355 | 14.95090 | 120587.143 | 1.16 |
|
||
| ^3Au | 2 | 0.7591420 | 20.65731 | 166612.413 | 97.99 |
|
||
| ^3Au | 3 | 0.7693184 | 20.93422 | 168845.878 | 90.65 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.8848913470
|
||
2 ^1Ag -198.8699726977
|
||
3 ^1Ag -198.4642548826
|
||
1 ^3Ag -198.5250055502
|
||
2 ^3Ag -198.4853034821
|
||
3 ^3Ag -198.4762474859
|
||
1 ^1B3u -199.1361035277
|
||
2 ^1B3u -198.6129113848
|
||
3 ^1B3u -198.5247206524
|
||
1 ^3B3u -199.1850635947
|
||
2 ^3B3u -198.6308324681
|
||
3 ^3B3u -198.5415295598
|
||
1 ^1B2u -199.1361035277
|
||
2 ^1B2u -198.6129113848
|
||
3 ^1B2u -198.5247206524
|
||
1 ^3B2u -199.1850635947
|
||
2 ^3B2u -198.6308324681
|
||
3 ^3B2u -198.5415295598
|
||
1 ^1B1g -198.8848916521
|
||
2 ^1B1g -198.4642544597
|
||
3 ^1B1g -198.4625499006
|
||
1 ^3B1g -198.9073469963
|
||
2 ^3B1g -198.4853078179
|
||
3 ^3B1g -198.4822393553
|
||
1 ^1B1u -198.7667170231
|
||
2 ^1B1u -198.5866325295
|
||
3 ^1B1u -198.5163157679
|
||
1 ^3B1u -199.0082452168
|
||
2 ^3B1u -198.8062346494
|
||
3 ^3B1u -198.6231336539
|
||
1 ^1B2g -198.9896046612
|
||
2 ^1B2g -198.6921212737
|
||
3 ^1B2g -198.5638066312
|
||
1 ^3B2g -199.0161313692
|
||
2 ^3B2g -198.7063192038
|
||
3 ^3B2g -198.6348942919
|
||
1 ^1B3g -198.9896046612
|
||
2 ^1B3g -198.6921212737
|
||
3 ^1B3g -198.5638066312
|
||
1 ^3B3g -199.0161313692
|
||
2 ^3B3g -198.7063192038
|
||
3 ^3B3g -198.6348942919
|
||
1 ^1Au -198.8126598921
|
||
2 ^1Au -198.5866316158
|
||
3 ^1Au -198.5832937083
|
||
1 ^3Au -198.8092293474
|
||
2 ^3Au -198.5995227865
|
||
3 ^3Au -198.5893463720
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 104593.276 26232.641
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 03:23:22 2020
|
||
Host name : nazare085.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 29 hours 3 minutes 17 seconds
|
||
Total wall time used in DALTON: 7 hours 17 minutes 14 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 03:23:22 2020
|
||
Host name : nazare085.cluster
|