15532 lines
630 KiB
Plaintext
15532 lines
630 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 10:01:26 2019
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Host name : nazare070.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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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-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.100
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.05000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| 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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|
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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
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
|
||
|
||
|
||
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: 1.111272 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.111272
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 11.730809 0.000000 1.000000 0.000000
|
||
IC 11.730809 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 43081.34 MHz ( 1.437039 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 38.571428571429 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.394480 -1.977495 -0.759745
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.851305
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.851305
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.395641 -1.375592 -0.467446
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.608695
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.608695
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:26 2019
|
||
Host name : nazare070.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -198.345775398 2.97D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997983
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.593855092 5.66D-01 -2.48D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.990561
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.606867863 1.51D-01 -1.30D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995643
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.607902410 3.52D-02 -1.03D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.993991
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.607965693 4.13D-03 -6.33D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.994260
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.607966585 4.88D-04 -8.92D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.994234
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.607966601 4.32D-05 -1.64D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.994235
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.607966601 3.69D-06 -1.25D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.994235
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.607966601 3.54D-07 -8.53D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.607966601277 3.54D-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 -26.39129767 -2.01751179 -0.87125991 1.46527936 1.54039766
|
||
3.73433228 3.95380405 7.51427490
|
||
|
||
2 B3u -0.90977796 1.35089627 3.29594813
|
||
|
||
3 B2u -0.90977796 1.35089627 3.29594813
|
||
|
||
4 B1g 3.73433228
|
||
|
||
5 B1u -26.39066733 -1.39238481 0.46100683 1.30806714 2.34323770
|
||
4.03152499 5.55298843 8.32857586
|
||
|
||
6 B2g -0.57502446 1.49075711 4.76399731
|
||
|
||
7 B3g -0.57502446 1.49075711 4.76399731
|
||
|
||
8 Au 4.03152499
|
||
|
||
E(LUMO) : 0.46100683 au (symmetry 5)
|
||
- E(HOMO) : -0.57502446 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 1.03603129 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.024 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.607966601277
|
||
@ Nuclear repulsion: 38.571428571429
|
||
@ Electronic energy: -237.179395172706
|
||
|
||
@ Final gradient norm: 0.000000354140
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:26 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7076 -0.0013 -0.0078 -0.1376 -0.3628 -0.0000 0.1356
|
||
2 F :s 0.0035 0.6418 0.2106 -0.6743 -1.5101 -0.0000 0.6631
|
||
3 F :s -0.0010 -0.0926 0.1489 1.0093 1.7745 0.0000 -0.5306
|
||
4 F :pz -0.0017 -0.2219 0.6752 -0.8090 0.3169 0.0000 -0.4489
|
||
5 F :pz 0.0013 0.0596 -0.0633 1.1043 -0.4784 -0.0000 0.4503
|
||
6 F :dxx -0.0005 -0.0032 0.0034 -0.0527 -0.0608 0.3489 0.1847
|
||
7 F :dyy -0.0005 -0.0032 0.0034 -0.0527 -0.0608 -0.3489 0.1847
|
||
8 F :dzz -0.0007 0.0188 -0.0257 0.0050 -0.1703 0.0000 -0.3646
|
||
|
||
Orbital 8
|
||
1 F :s 0.3641
|
||
2 F :s 2.7778
|
||
3 F :s -0.8661
|
||
5 F :pz -0.0516
|
||
6 F :dxx -0.5950
|
||
7 F :dyy -0.5950
|
||
8 F :dzz -0.4879
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6747 -0.9569 0.0799
|
||
2 F :px -0.0359 1.0633 0.0065
|
||
3 F :dxz -0.0266 0.0239 0.6569
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6747 -0.9569 0.0799
|
||
2 F :py -0.0359 1.0633 0.0065
|
||
3 F :dyz -0.0266 0.0239 0.6569
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.6978
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7075 0.0019 0.0096 0.0023 0.5836 -0.0000 -0.2073
|
||
2 F :s 0.0029 0.7150 -0.3473 -0.0918 2.2597 -0.0000 -0.5282
|
||
3 F :s -0.0022 0.0690 -0.7634 -0.7933 -4.6081 0.0000 2.1061
|
||
4 F :pz -0.0016 0.1666 0.6727 -0.9557 -0.0839 -0.0000 -0.3223
|
||
5 F :pz 0.0018 -0.0448 0.6899 1.7499 1.5650 -0.0000 -0.9025
|
||
6 F :dxx -0.0004 0.0016 -0.0012 0.0038 0.0945 -0.3584 -0.3191
|
||
7 F :dyy -0.0004 0.0016 -0.0012 0.0038 0.0945 0.3584 -0.3191
|
||
8 F :dzz -0.0004 -0.0066 0.0126 -0.0464 0.1177 -0.0000 0.5026
|
||
|
||
Orbital 8
|
||
1 F :s 0.3024
|
||
2 F :s 2.6083
|
||
3 F :s 0.2481
|
||
4 F :pz 0.1550
|
||
5 F :pz -0.5659
|
||
6 F :dxx -0.6038
|
||
7 F :dyy -0.6038
|
||
8 F :dzz -0.6913
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7638 -0.9064 0.0416
|
||
2 F :px 0.0447 1.4425 -0.2504
|
||
3 F :dxz 0.0017 0.0172 0.7910
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7638 -0.9064 0.0416
|
||
2 F :py 0.0447 1.4425 -0.2504
|
||
3 F :dyz 0.0017 0.0172 0.7910
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7168
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:26 2019
|
||
Host name : nazare070.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 -26.3913
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3907
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -198.9733918591931285
|
||
Iter. 1: Coupled cluster CC2 energy : -198.9733748197243699
|
||
Iter. 2: Coupled cluster CC2 energy : -198.9750313831570736
|
||
Iter. 3: Coupled cluster CC2 energy : -198.9751470967741795
|
||
Iter. 4: Coupled cluster CC2 energy : -198.9751429583110678
|
||
Iter. 5: Coupled cluster CC2 energy : -198.9751423959426688
|
||
Iter. 6: Coupled cluster CC2 energy : -198.9751428775783495
|
||
Iter. 7: Coupled cluster CC2 energy : -198.9751428646835620
|
||
Iter. 8: Coupled cluster CC2 energy : -198.9751428663086301
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.975142866309
|
||
Final 2-norm of the CC vector function: 4.42208190D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6079666013
|
||
|
||
Total MP2 energy: -198.9733918592
|
||
|
||
Total CC2 energy: -198.9751428663
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2469662587 33.9316779620
|
||
2 1.5212173667 41.3944302332
|
||
3 1.6117692456 43.8584721994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.728176607620924
|
||
@@ 1 2 -197.453925499570147
|
||
@@ 1 3 -197.363373620725071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8269 %
|
||
|
||
Double Excitation Contribution : 4.1731 %
|
||
|
||
||T1||/||T2|| : 4.7920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.966282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.041120 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.095940 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.051718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195782
|
||
|
||
Printed all double excitations greater than 0.040856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0821 %
|
||
|
||
Double Excitation Contribution : 1.9179 %
|
||
|
||
||T1||/||T2|| : 7.1512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.684526 |
|
||
| 7 7 | 1 1 | 23 | | 0.684526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.038623 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | 0.038623 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.031570 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.031570 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.030651 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.030651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.198073
|
||
|
||
Printed all double excitations greater than 0.027698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.8585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3397 %
|
||
|
||
Double Excitation Contribution : 4.6603 %
|
||
|
||
||T1||/||T2|| : 4.5230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.329301 |
|
||
| 3 3 | 1 1 | 13 | | -0.329301 |
|
||
| 6 6 | 1 1 | 21 | | 0.593784 |
|
||
| 7 7 | 1 1 | 23 | | 0.593784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.060965 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | 0.060965 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.069210 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.069210 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.071579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.195284
|
||
|
||
Printed all double excitations greater than 0.043175
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1508217390 31.3154524961
|
||
2 1.3921910466 37.8834454625
|
||
3 1.4612215168 39.7618601099
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.824321127345286
|
||
@@ 1 2 -197.582951819714566
|
||
@@ 1 3 -197.513921349494524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2127 % / 0.6379 %
|
||
|
||
||T1||/||T2|| : 10.7960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.970069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.027267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1181 % / 0.1980 %
|
||
|
||
||T1||/||T2|| : 17.7597
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.325579 |
|
||
| 3 3 | 1 1 | 13 | | 0.325579 |
|
||
| 6 6 | 1 1 | 21 | | 0.600881 |
|
||
| 7 7 | 1 1 | 23 | | 0.600881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011979 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.199684
|
||
|
||
|
||
Printed all double excitations greater than 0.011244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1502 % / 0.3098 %
|
||
|
||
||T1||/||T2|| : 14.7110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.269020 |
|
||
| 3 3 | 1 1 | 13 | | 0.269020 |
|
||
| 6 6 | 1 1 | 21 | | -0.652082 |
|
||
| 7 7 | 1 1 | 23 | | 0.652082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | -0.014627 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.014733 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.014627 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.014733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199540
|
||
|
||
|
||
Printed all double excitations greater than 0.013564
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4428798163 12.0513728413
|
||
2 1.2958245626 35.2611800416
|
||
3 1.7126630251 46.6039315977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.532263049967185
|
||
@@ 2 2 -197.679318303710829
|
||
@@ 2 3 -197.262479841225087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7515 %
|
||
|
||
Double Excitation Contribution : 2.2485 %
|
||
|
||
||T1||/||T2|| : 6.5935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.977718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.040749 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.037104 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.036809 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.065604 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.197739
|
||
|
||
Printed all double excitations greater than 0.029990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4819 %
|
||
|
||
Double Excitation Contribution : 3.5181 %
|
||
|
||
||T1||/||T2|| : 5.2369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.966845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.044585 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.049195 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.044304 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.055078 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.038219 |
|
||
| 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.037933 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.068011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196450
|
||
|
||
Printed all double excitations greater than 0.037513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.6039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9355 %
|
||
|
||
Double Excitation Contribution : 2.0645 %
|
||
|
||
||T1||/||T2|| : 6.8875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.986814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.054104 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.058911 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.028902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.197925
|
||
|
||
Printed all double excitations greater than 0.028737
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3764878579 10.2447557511
|
||
2 1.2681738045 34.5087646399
|
||
3 1.6858575311 45.8745170013
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.598655008430796
|
||
@@ 2 2 -197.706969061785742
|
||
@@ 2 3 -197.289285335234894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 0.5099 %
|
||
|
||
||T1||/||T2|| : 11.8230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.983474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.017093 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024013 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.017991 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.030260 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.018382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.016856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3565 % / 0.7793 %
|
||
|
||
||T1||/||T2|| : 9.3297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.969090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.022543 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.021726 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.030444 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.026558 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.031605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.198861
|
||
|
||
|
||
Printed all double excitations greater than 0.021315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2046 % / 0.4676 %
|
||
|
||
||T1||/||T2|| : 12.1563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.967093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.019845 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.018158 |
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.021280 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.024354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.199327
|
||
|
||
|
||
Printed all double excitations greater than 0.016397
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4428798163 12.0513728413
|
||
2 1.2958245626 35.2611800416
|
||
3 1.7126630251 46.6039315977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.532263049967185
|
||
@@ 3 2 -197.679318303710829
|
||
@@ 3 3 -197.262479841225058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7515 %
|
||
|
||
Double Excitation Contribution : 2.2485 %
|
||
|
||
||T1||/||T2|| : 6.5935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.977718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.040749 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.036809 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.065604 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037938 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.037104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.197739
|
||
|
||
Printed all double excitations greater than 0.029990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4819 %
|
||
|
||
Double Excitation Contribution : 3.5181 %
|
||
|
||
||T1||/||T2|| : 5.2369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.966845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.044304 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.049195 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.044585 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.038219 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.055078 |
|
||
| 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.037933 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.068011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196450
|
||
|
||
Printed all double excitations greater than 0.037513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.6039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9355 %
|
||
|
||
Double Excitation Contribution : 2.0645 %
|
||
|
||
||T1||/||T2|| : 6.8875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.986814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.054104 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.058911 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.028902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.197925
|
||
|
||
Printed all double excitations greater than 0.028737
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3764878579 10.2447557511
|
||
2 1.2681738045 34.5087646399
|
||
3 1.6858575311 45.8745170013
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.598655008430796
|
||
@@ 3 2 -197.706969061785742
|
||
@@ 3 3 -197.289285335234894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 0.5099 %
|
||
|
||
||T1||/||T2|| : 11.8230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.983474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.017093 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.017991 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.030260 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.018382 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.016856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3565 % / 0.7793 %
|
||
|
||
||T1||/||T2|| : 9.3297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.969090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.021726 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.022543 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.030444 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.026558 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.031605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.198861
|
||
|
||
|
||
Printed all double excitations greater than 0.021315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2046 % / 0.4676 %
|
||
|
||
||T1||/||T2|| : 12.1563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.967093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.019845 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.018158 |
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.021280 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.024354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.199327
|
||
|
||
|
||
Printed all double excitations greater than 0.016397
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no.271
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.5097370322 41.0820344378
|
||
2 1.5212182491 41.3944542445
|
||
3 1.6848489933 45.8470732933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.465405834158474
|
||
@@ 4 2 -197.453924617171424
|
||
@@ 4 3 -197.290293872977202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2575 %
|
||
|
||
Double Excitation Contribution : 1.7425 %
|
||
|
||
||T1||/||T2|| : 7.5092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.675780 |
|
||
| 7 6 | 1 1 | 8 | | 0.675780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.035902 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.035902 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.027518 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.027518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.198250
|
||
|
||
Printed all double excitations greater than 0.026401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8153 %
|
||
|
||
Double Excitation Contribution : 2.1847 %
|
||
|
||
||T1||/||T2|| : 6.6913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.683592 |
|
||
| 7 6 | 1 1 | 8 | | 0.683592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.042739 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.038574 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.038574 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.031511 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.031511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.197803
|
||
|
||
Printed all double excitations greater than 0.029561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5060 %
|
||
|
||
Double Excitation Contribution : 4.4940 %
|
||
|
||
||T1||/||T2|| : 4.6100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.671809 |
|
||
| 3 2 | 1 1 | 3 | | -0.671809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.048575 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.048575 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.042595 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.075440 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.042595 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.075440 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.042595 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.042595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.195454
|
||
|
||
Printed all double excitations greater than 0.042398
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4612217072 39.7618652900
|
||
2 1.5102699349 41.0965354606
|
||
3 1.6662164268 45.3400553675
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.513921159129666
|
||
@@ 4 2 -197.464872931362436
|
||
@@ 4 3 -197.308926439475812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1502 % / 0.3098 %
|
||
|
||
||T1||/||T2|| : 14.7110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.269018 |
|
||
| 3 2 | 1 1 | 3 | | 0.269018 |
|
||
| 6 7 | 1 1 | 10 | | 0.652083 |
|
||
| 7 6 | 1 1 | 8 | | 0.652083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.014627 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014733 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.014627 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199540
|
||
|
||
|
||
Printed all double excitations greater than 0.013564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2296 % / 0.4901 %
|
||
|
||
||T1||/||T2|| : 11.7446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.679524 |
|
||
| 7 6 | 1 1 | 8 | | -0.679524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.020839 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.017827 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.018080 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.017827 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.018080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.016968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.3401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9818 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7712 % / 1.2471 %
|
||
|
||
||T1||/||T2|| : 6.9677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.653546 |
|
||
| 3 2 | 1 1 | 3 | | -0.653546 |
|
||
| 6 7 | 1 1 | 10 | | 0.250433 |
|
||
| 7 6 | 1 1 | 8 | | 0.250433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.037244 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.037244 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.039539 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.039539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.197972
|
||
|
||
|
||
Printed all double excitations greater than 0.028413
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8941943144 24.3322650473
|
||
2 1.3646037167 37.1327560303
|
||
3 1.4683684110 39.9563369936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.080948551916578
|
||
@@ 5 2 -197.610539149578983
|
||
@@ 5 3 -197.506774455303002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5499 %
|
||
|
||
Double Excitation Contribution : 2.4501 %
|
||
|
||
||T1||/||T2|| : 6.3099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.957340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.084370 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.048692 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.038654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.197535
|
||
|
||
Printed all double excitations greater than 0.031305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7424 %
|
||
|
||
Double Excitation Contribution : 2.2576 %
|
||
|
||
||T1||/||T2|| : 6.5798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.696228 |
|
||
| 3 7 | 1 1 | 24 | | -0.696228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.043375 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.043375 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.033776 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.033776 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.043183 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.043183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.197729
|
||
|
||
Printed all double excitations greater than 0.030051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6210 %
|
||
|
||
Double Excitation Contribution : 3.3790 %
|
||
|
||
||T1||/||T2|| : 5.3474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.601944 |
|
||
| 3 7 | 1 1 | 24 | | 0.601944 |
|
||
| 5 1 | 1 1 | 1 | | -0.221102 |
|
||
| 5 1 | 2 2 | 8 | | -0.386532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.057970 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.057970 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.040351 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042569 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.196592
|
||
|
||
Printed all double excitations greater than 0.036764
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6858673932 18.6634011522
|
||
2 1.2523628950 34.0785279059
|
||
3 1.3166641083 35.8282529263
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.289275473154333
|
||
@@ 5 2 -197.722779971316243
|
||
@@ 5 3 -197.658478758012649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1361 % / 0.3322 %
|
||
|
||
||T1||/||T2|| : 14.5785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.981121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199531
|
||
|
||
|
||
Printed all double excitations greater than 0.013687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2096 % / 0.3381 %
|
||
|
||
||T1||/||T2|| : 13.4760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.672967 |
|
||
| 3 7 | 1 1 | 24 | | 0.672967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.019185 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.019185 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.015863 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.015863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.014801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2653 % / 0.4652 %
|
||
|
||
||T1||/||T2|| : 11.6576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.695541 |
|
||
| 3 7 | 1 1 | 24 | | 0.695541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.020004 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.020004 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | 0.019603 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.019603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199268
|
||
|
||
|
||
Printed all double excitations greater than 0.017093
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7490124390 20.3816652564
|
||
2 1.4663820905 39.9022864644
|
||
3 1.5289687142 41.6053551266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.226130427282868
|
||
@@ 6 2 -197.508760775762880
|
||
@@ 6 3 -197.446174152126702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7071 %
|
||
|
||
Double Excitation Contribution : 3.2929 %
|
||
|
||
||T1||/||T2|| : 5.4193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.972715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.055242 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.095274 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.048383 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.055918 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.047807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196680
|
||
|
||
Printed all double excitations greater than 0.036293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6442 %
|
||
|
||
Double Excitation Contribution : 2.3558 %
|
||
|
||
||T1||/||T2|| : 6.4381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.913326 |
|
||
| 1 6 | 2 1 | 15 | | -0.216981 |
|
||
| 5 2 | 2 1 | 6 | | 0.306043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.057588 |
|
||
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.038500 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.032546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197630
|
||
|
||
Printed all double excitations greater than 0.030697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.6054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4050 %
|
||
|
||
Double Excitation Contribution : 2.5950 %
|
||
|
||
||T1||/||T2|| : 6.1267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.959423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.036544 |
|
||
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.061418 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.053169 |
|
||
| 1 5 5 6 | 2 6 1 1 | 18 18 | 443 | -0.035897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.197388
|
||
|
||
Printed all double excitations greater than 0.032218
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6939194738 18.8825094123
|
||
2 1.4259500871 38.8020756830
|
||
3 1.5008972716 40.8414923166
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.281223392508736
|
||
@@ 6 2 -197.549192779256941
|
||
@@ 6 3 -197.474245594731428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2229 % / 0.6683 %
|
||
|
||
||T1||/||T2|| : 10.5454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.982576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.040430 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.023005 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.018884 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027324 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.023181 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.021369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199107
|
||
|
||
|
||
Printed all double excitations greater than 0.018881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.8021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1979 % / 0.4585 %
|
||
|
||
||T1||/||T2|| : 12.3024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.908039 |
|
||
| 5 2 | 2 1 | 6 | | 0.381682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.024756 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.022995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199343
|
||
|
||
|
||
Printed all double excitations greater than 0.016204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2974 % / 0.5815 %
|
||
|
||
||T1||/||T2|| : 10.6203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.982065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.030951 |
|
||
| 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.030482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199119
|
||
|
||
|
||
Printed all double excitations greater than 0.018749
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7490124390 20.3816652564
|
||
2 1.4663820905 39.9022864644
|
||
3 1.5289687142 41.6053551266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.226130427282868
|
||
@@ 7 2 -197.508760775762852
|
||
@@ 7 3 -197.446174152126702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7071 %
|
||
|
||
Double Excitation Contribution : 3.2929 %
|
||
|
||
||T1||/||T2|| : 5.4193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.972715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.055242 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.095274 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.048383 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.055918 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.047807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196680
|
||
|
||
Printed all double excitations greater than 0.036293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6442 %
|
||
|
||
Double Excitation Contribution : 2.3558 %
|
||
|
||
||T1||/||T2|| : 6.4381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.913326 |
|
||
| 1 7 | 2 1 | 16 | | -0.216981 |
|
||
| 5 3 | 2 1 | 7 | | 0.306043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.038500 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.057588 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.032546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197630
|
||
|
||
Printed all double excitations greater than 0.030697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.6054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4050 %
|
||
|
||
Double Excitation Contribution : 2.5950 %
|
||
|
||
||T1||/||T2|| : 6.1267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.959423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.061418 |
|
||
| 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.036544 |
|
||
| 5 5 1 7 | 6 4 1 1 | 6 17 | 406 | -0.035897 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.053169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.197388
|
||
|
||
Printed all double excitations greater than 0.032218
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6939194738 18.8825094123
|
||
2 1.4259500871 38.8020756830
|
||
3 1.5008972716 40.8414923166
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.281223392508764
|
||
@@ 7 2 -197.549192779256913
|
||
@@ 7 3 -197.474245594731428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2229 % / 0.6683 %
|
||
|
||
||T1||/||T2|| : 10.5454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.982576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.040430 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.023005 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.018884 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027324 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.021369 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.023181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199107
|
||
|
||
|
||
Printed all double excitations greater than 0.018881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.8021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1979 % / 0.4585 %
|
||
|
||
||T1||/||T2|| : 12.3024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.908039 |
|
||
| 5 3 | 2 1 | 7 | | 0.381682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.024756 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.022995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199343
|
||
|
||
|
||
Printed all double excitations greater than 0.016204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2974 % / 0.5815 %
|
||
|
||
||T1||/||T2|| : 10.6203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.982065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | 0.030951 |
|
||
| 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.030482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199119
|
||
|
||
|
||
Printed all double excitations greater than 0.018749
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3575404530 36.9405548462
|
||
2 1.3646038794 37.1327604572
|
||
3 1.8371470689 49.9913147427
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.617602413343519
|
||
@@ 8 2 -197.610538986891839
|
||
@@ 8 3 -197.137995797384036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8659 %
|
||
|
||
Double Excitation Contribution : 2.1341 %
|
||
|
||
||T1||/||T2|| : 6.7719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.695578 |
|
||
| 3 6 | 1 1 | 8 | | 0.695583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.032805 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.042639 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.042639 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.032807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
Printed all double excitations greater than 0.029217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7424 %
|
||
|
||
Double Excitation Contribution : 2.2576 %
|
||
|
||
||T1||/||T2|| : 6.5798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.696219 |
|
||
| 3 6 | 1 1 | 8 | | 0.696236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.033776 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.043374 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.043373 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.033777 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.031445 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.031444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.197729
|
||
|
||
Printed all double excitations greater than 0.030051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.9913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7908 %
|
||
|
||
Double Excitation Contribution : 4.2092 %
|
||
|
||
||T1||/||T2|| : 4.7705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 5 | | 0.690460 |
|
||
| 7 2 | 1 1 | 3 | | -0.690323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.069582 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.048202 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.048211 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.069565 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.042774 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.042779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.195746
|
||
|
||
Printed all double excitations greater than 0.041033
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3166644767 35.8282629524
|
||
2 1.3581278866 36.9565397283
|
||
3 1.8144259839 49.3730425675
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.658478389560372
|
||
@@ 8 2 -197.617014979717652
|
||
@@ 8 3 -197.160716882441875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2653 % / 0.4651 %
|
||
|
||
||T1||/||T2|| : 11.6578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.695540 |
|
||
| 3 6 | 1 1 | 8 | | 0.695542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.020004 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.020004 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.019603 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.019603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199268
|
||
|
||
|
||
Printed all double excitations greater than 0.017093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3159 % / 0.5530 %
|
||
|
||
||T1||/||T2|| : 10.6809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700105 |
|
||
| 3 6 | 1 1 | 8 | | -0.700104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.021475 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.021475 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.021020 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.021020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199129
|
||
|
||
|
||
Printed all double excitations greater than 0.018643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.3730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6659 % / 1.1188 %
|
||
|
||
||T1||/||T2|| : 7.4183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 5 | | 0.695273 |
|
||
| 7 2 | 1 1 | 3 | | 0.695255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.033732 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.035904 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.033730 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.035902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
|
||
Printed all double excitations greater than 0.026719
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.9751428663086301
|
||
Iter. 1: Coupled cluster CCSD energy : -198.9768992752157999
|
||
Iter. 2: Coupled cluster CCSD energy : -198.9816144131053761
|
||
Iter. 3: Coupled cluster CCSD energy : -198.9817357672589822
|
||
Iter. 4: Coupled cluster CCSD energy : -198.9817896809986735
|
||
Iter. 5: Coupled cluster CCSD energy : -198.9817831035973938
|
||
Iter. 6: Coupled cluster CCSD energy : -198.9817770686693450
|
||
Iter. 7: Coupled cluster CCSD energy : -198.9817765305245985
|
||
Iter. 8: Coupled cluster CCSD energy : -198.9817764299586997
|
||
Iter. 9: Coupled cluster CCSD energy : -198.9817764259426269
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.981776425943
|
||
Final 2-norm of the CC vector function: 5.40147539D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6079666013
|
||
|
||
Total RSTAR energy: -198.9751428663
|
||
|
||
Total CCSD energy: -198.9817764259
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0193945175 27.7391358777
|
||
2 1.0273496384 27.9556057271
|
||
3 1.2330154114 33.5520560951
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.962381908425954
|
||
@@ 1 2 -197.954426787591927
|
||
@@ 1 3 -197.748761014591366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5618 %
|
||
|
||
Double Excitation Contribution : 99.4382 %
|
||
|
||
||T1||/||T2|| : 0.0752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.051159 |
|
||
| 7 7 | 1 1 | 23 | | -0.051159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.649326 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.649326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9211
|
||
|
||
Printed all single excitations greater than 0.014990
|
||
|
||
Printed all double excitations greater than 0.199437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8155 %
|
||
|
||
Double Excitation Contribution : 90.1845 %
|
||
|
||
||T1||/||T2|| : 0.3299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.301344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.614082 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.614082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9192
|
||
|
||
Printed all single excitations greater than 0.062659
|
||
|
||
Printed all double excitations greater than 0.189931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1688 %
|
||
|
||
Double Excitation Contribution : 9.8312 %
|
||
|
||
||T1||/||T2|| : 3.0285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.937564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.084538 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.084538 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.165319 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.072004 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.096216 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.096216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.189914
|
||
|
||
Printed all double excitations greater than 0.062710
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1410638985 31.0499281495
|
||
2 1.3867552227 37.7355291711
|
||
3 1.4577132339 39.6663948769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.840712527469293
|
||
@@ 1 2 -197.595021203204794
|
||
@@ 1 3 -197.524063191996106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8862 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1862 % / 0.9276 %
|
||
|
||
||T1||/||T2|| : 9.4224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.969164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.033046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.198883
|
||
|
||
|
||
Printed all double excitations greater than 0.021108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1131 % / 0.2640 %
|
||
|
||
||T1||/||T2|| : 16.2530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.339349 |
|
||
| 3 3 | 1 1 | 13 | | 0.339349 |
|
||
| 6 6 | 1 1 | 21 | | 0.594126 |
|
||
| 7 7 | 1 1 | 23 | | 0.594126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 11 6 | (+) 61 | -0.002789 |
|
||
| 3 1 3 1 | 1 1 1 2 | 13 6 | (+) 84 | -0.002789 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004180 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.002582 |
|
||
| 6 1 6 1 | 1 2 1 1 | 21 2 | (+) 212 | -0.002532 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005672 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004890 |
|
||
| 7 1 7 1 | 1 2 1 1 | 23 2 | (+) 255 | -0.002532 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005672 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004890 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004801 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005034 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002878 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007441 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003600 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007441 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003600 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005034 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002878 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.002664 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.002932 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.004187 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003105 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.002664 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.002932 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.004187 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003105 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011666 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004719 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.003186 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007100 |
|
||
| 5 2 6 1 | 4 1 1 1 | 16 1 | (-) 421 | -0.002497 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.002865 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.006342 |
|
||
| 5 2 6 1 | 2 1 1 2 | 14 3 | (-) 394 | -0.002723 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004185 |
|
||
| 8 2 7 1 | 1 1 1 1 | 19 1 | (-) 472 | 0.002497 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003686 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.004402 |
|
||
| 6 1 5 2 | 1 4 1 1 | 11 8 | (-) 363 | -0.002639 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002929 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004402 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.002929 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.008792 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004883 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004883 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.005643 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | 0.002570 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.002570 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004719 |
|
||
| 8 3 6 1 | 1 1 1 1 | 13 1 | (-) 569 | 0.002497 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.003186 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007100 |
|
||
| 5 3 7 1 | 4 1 1 1 | 17 1 | (-) 627 | 0.002497 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.002865 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.006342 |
|
||
| 5 3 7 1 | 2 1 1 2 | 15 3 | (-) 598 | -0.002723 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004185 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004402 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.002929 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003686 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.004402 |
|
||
| 7 1 5 3 | 1 4 1 1 | 11 9 | (-) 554 | -0.002639 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002929 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004883 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.008792 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004883 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.002570 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.005643 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | -0.002570 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005184 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005184 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.005900 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.003919 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.007087 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.010612 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.011237 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.005463 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007240 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.007087 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.010612 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.011237 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.005463 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007240 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003375 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.006251 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.006251 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.005817 |
|
||
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.003170 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.007341 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.005679 |
|
||
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.003170 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.005679 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.007341 |
|
||
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.005950 |
|
||
| 5 6 2 1 | 4 1 1 1 | 8 1 | (-) 1100 | -0.002724 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.004826 |
|
||
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002909 |
|
||
| 8 6 3 1 | 1 1 1 1 | 11 1 | (-) 1127 | 0.002724 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | 0.003347 |
|
||
| 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002839 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003347 |
|
||
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006206 |
|
||
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | 0.002830 |
|
||
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002830 |
|
||
| 8 7 2 1 | 1 1 1 1 | 5 1 | (-) 1272 | 0.002724 |
|
||
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.005950 |
|
||
| 5 7 3 1 | 4 1 1 1 | 9 1 | (-) 1298 | 0.002724 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.004826 |
|
||
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002909 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003347 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | -0.003347 |
|
||
| 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002839 |
|
||
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006206 |
|
||
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002830 |
|
||
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | -0.002830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.199623
|
||
|
||
|
||
Printed all double excitations greater than 0.002456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 0.3786 %
|
||
|
||
||T1||/||T2|| : 14.2424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.291067 |
|
||
| 3 3 | 1 1 | 13 | | 0.291067 |
|
||
| 6 6 | 1 1 | 21 | | -0.642426 |
|
||
| 7 7 | 1 1 | 23 | | 0.642426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.016292 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.014435 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.014435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
|
||
Printed all single excitations greater than 0.199509
|
||
|
||
|
||
Printed all double excitations greater than 0.014008
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4413906026 12.0108492746
|
||
2 1.2900317387 35.1035492837
|
||
3 1.6449592002 44.7616168056
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.540385823319639
|
||
@@ 2 2 -197.691744687284455
|
||
@@ 2 3 -197.336817225769892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0888 %
|
||
|
||
Double Excitation Contribution : 2.9112 %
|
||
|
||
||T1||/||T2|| : 5.7750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.974082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.050474 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034774 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034626 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.087602 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.038586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.197067
|
||
|
||
Printed all double excitations greater than 0.034124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7519 %
|
||
|
||
Double Excitation Contribution : 5.2481 %
|
||
|
||
||T1||/||T2|| : 4.2490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.957194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.059163 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.081363 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.057611 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062311 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.050575 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.092201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.194681
|
||
|
||
Printed all double excitations greater than 0.045818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.7616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3848 %
|
||
|
||
Double Excitation Contribution : 92.6152 %
|
||
|
||
||T1||/||T2|| : 0.2824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.249606 |
|
||
| 5 6 | 1 1 | 13 | | 0.082181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.452425 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.820037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.054350
|
||
|
||
Printed all double excitations greater than 0.192474
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3737486933 10.1702192905
|
||
2 1.2619307693 34.3388830085
|
||
3 1.6100315451 43.8111869648
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.608027732675112
|
||
@@ 2 2 -197.719845656688392
|
||
@@ 2 3 -197.371744880807711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1627 % / 0.6667 %
|
||
|
||
||T1||/||T2|| : 10.9345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.982240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.028839 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.036749 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.018960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2942 % / 1.1660 %
|
||
|
||
||T1||/||T2|| : 8.2148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.965227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.031917 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030388 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.024789 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.028818 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.027631 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.025703 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.043867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198534
|
||
|
||
|
||
Printed all double excitations greater than 0.024168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.8112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.7848 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2208 % / 73.9944 %
|
||
|
||
||T1||/||T2|| : 0.5740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.118282 |
|
||
| 2 1 | 1 2 | 3 | | 0.460284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.429090 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.715799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.099569
|
||
|
||
|
||
Printed all double excitations greater than 0.173453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4413906026 12.0108492746
|
||
2 1.2900317387 35.1035492837
|
||
3 1.6449592002 44.7616168056
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.540385823319639
|
||
@@ 3 2 -197.691744687284455
|
||
@@ 3 3 -197.336817225769892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0888 %
|
||
|
||
Double Excitation Contribution : 2.9112 %
|
||
|
||
||T1||/||T2|| : 5.7750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.974082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.050474 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034626 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.087602 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.038586 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.197067
|
||
|
||
Printed all double excitations greater than 0.034124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7519 %
|
||
|
||
Double Excitation Contribution : 5.2481 %
|
||
|
||
||T1||/||T2|| : 4.2490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.957194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062311 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.057611 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.081363 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.059163 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.050575 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.092201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.194681
|
||
|
||
Printed all double excitations greater than 0.045818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.7616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3848 %
|
||
|
||
Double Excitation Contribution : 92.6152 %
|
||
|
||
||T1||/||T2|| : 0.2824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.249606 |
|
||
| 5 7 | 1 1 | 14 | | 0.082181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.452425 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.820037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.054350
|
||
|
||
Printed all double excitations greater than 0.192474
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3737486933 10.1702192905
|
||
2 1.2619307693 34.3388830085
|
||
3 1.6100315451 43.8111869648
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.608027732675083
|
||
@@ 3 2 -197.719845656688392
|
||
@@ 3 3 -197.371744880807711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1627 % / 0.6667 %
|
||
|
||
||T1||/||T2|| : 10.9345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.982240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.036749 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.018960 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.028839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2942 % / 1.1660 %
|
||
|
||
||T1||/||T2|| : 8.2148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.965227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.024789 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.028818 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030388 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.031917 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.027631 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.025703 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.043867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198534
|
||
|
||
|
||
Printed all double excitations greater than 0.024168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.8112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.7848 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2208 % / 73.9944 %
|
||
|
||
||T1||/||T2|| : 0.5740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.118282 |
|
||
| 3 1 | 1 2 | 3 | | 0.460284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.429090 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.715799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.099569
|
||
|
||
|
||
Printed all double excitations greater than 0.173453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0193966326 27.7391934332
|
||
2 1.5079953098 41.0346397606
|
||
3 1.5207829367 41.3826087916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.962379793300158
|
||
@@ 4 2 -197.473781116187354
|
||
@@ 4 3 -197.460993489202309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2923 %
|
||
|
||
Double Excitation Contribution : 99.7077 %
|
||
|
||
||T1||/||T2|| : 0.0541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.036899 |
|
||
| 7 6 | 1 1 | 8 | | -0.036899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.936606 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.283526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.010812
|
||
|
||
Printed all double excitations greater than 0.199708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0822 %
|
||
|
||
Double Excitation Contribution : 1.9178 %
|
||
|
||
||T1||/||T2|| : 7.1514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.216262 |
|
||
| 3 2 | 1 1 | 3 | | 0.216262 |
|
||
| 6 7 | 1 1 | 10 | | -0.666043 |
|
||
| 7 6 | 1 1 | 8 | | 0.666043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.034192 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.034192 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.028383 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.028383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.198073
|
||
|
||
Printed all double excitations greater than 0.027697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1149 %
|
||
|
||
Double Excitation Contribution : 2.8851 %
|
||
|
||
||T1||/||T2|| : 5.8018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.671359 |
|
||
| 7 6 | 1 1 | 8 | | 0.671359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.037167 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.061586 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.036308 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.036308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.197094
|
||
|
||
Printed all double excitations greater than 0.033971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9906835367 26.9578703481
|
||
2 1.4577141141 39.6664188276
|
||
3 1.5073379730 41.0167527163
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.991092889225143
|
||
@@ 4 2 -197.524062311824281
|
||
@@ 4 3 -197.474438452988835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1153 % / 98.7501 %
|
||
|
||
||T1||/||T2|| : 0.1071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.073033 |
|
||
| 7 6 | 1 1 | 8 | | 0.073033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.944546 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.235660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.021304
|
||
|
||
|
||
Printed all double excitations greater than 0.198862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 0.3785 %
|
||
|
||
||T1||/||T2|| : 14.2430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.291071 |
|
||
| 3 2 | 1 1 | 3 | | 0.291071 |
|
||
| 6 7 | 1 1 | 10 | | 0.642424 |
|
||
| 7 6 | 1 1 | 8 | | 0.642424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014434 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
|
||
Printed all single excitations greater than 0.199509
|
||
|
||
|
||
Printed all double excitations greater than 0.014008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1622 % / 0.7402 %
|
||
|
||
||T1||/||T2|| : 10.4791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.229424 |
|
||
| 3 2 | 1 1 | 3 | | -0.229424 |
|
||
| 6 7 | 1 1 | 10 | | 0.665450 |
|
||
| 7 6 | 1 1 | 8 | | -0.665450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.037418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018999
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8914521214 24.2576461800
|
||
2 1.3637213299 37.1087450625
|
||
3 1.4621296766 39.7865723954
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.090324304551700
|
||
@@ 5 2 -197.618055096068872
|
||
@@ 5 3 -197.519646749318611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6667 %
|
||
|
||
Double Excitation Contribution : 3.3333 %
|
||
|
||
||T1||/||T2|| : 5.3852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.952044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.110086 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.052691 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.196638
|
||
|
||
Printed all double excitations greater than 0.036515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9072 %
|
||
|
||
Double Excitation Contribution : 3.0928 %
|
||
|
||
||T1||/||T2|| : 5.5976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.691752 |
|
||
| 3 7 | 1 1 | 24 | | -0.691752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.043198 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.043198 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.046138 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.046138 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.051241 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.051241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.196883
|
||
|
||
Printed all double excitations greater than 0.035172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2231 %
|
||
|
||
Double Excitation Contribution : 10.7769 %
|
||
|
||
||T1||/||T2|| : 2.8773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.569409 |
|
||
| 3 7 | 1 1 | 24 | | 0.569409 |
|
||
| 5 1 | 1 1 | 1 | | -0.293699 |
|
||
| 5 1 | 2 2 | 8 | | -0.355532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.070149 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.179426 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.179426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.188916
|
||
|
||
Printed all double excitations greater than 0.065656
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6800251228 18.5044248896
|
||
2 1.1864032156 32.2836737273
|
||
3 1.2537915648 34.1174039896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.301751303119545
|
||
@@ 5 2 -197.795373210352892
|
||
@@ 5 3 -197.727984861118387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1199 % / 0.4398 %
|
||
|
||
||T1||/||T2|| : 13.3291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.979917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199440
|
||
|
||
|
||
Printed all double excitations greater than 0.014963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.6259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1412 % / 80.2329 %
|
||
|
||
||T1||/||T2|| : 0.4941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.300465 |
|
||
| 3 7 | 1 1 | 24 | | -0.300465 |
|
||
| 5 1 | 1 1 | 1 | | -0.091854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.621092 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.621092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.088602
|
||
|
||
|
||
Printed all double excitations greater than 0.179303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1679 % / 1.7027 %
|
||
|
||
||T1||/||T2|| : 7.2428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.664414 |
|
||
| 3 7 | 1 1 | 24 | | 0.664414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.081332 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.081332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
|
||
Printed all single excitations greater than 0.198121
|
||
|
||
|
||
Printed all double excitations greater than 0.027354
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7369051768 20.0522098932
|
||
2 1.4158989596 38.5285705927
|
||
3 1.4574577232 39.6594420748
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.244871249108201
|
||
@@ 6 2 -197.565877466321979
|
||
@@ 6 3 -197.524318702777236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8971 %
|
||
|
||
Double Excitation Contribution : 6.1029 %
|
||
|
||
||T1||/||T2|| : 3.9225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.957897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.078204 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.168928 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.054969 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.066418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.193801
|
||
|
||
Printed all double excitations greater than 0.049408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.9297 %
|
||
|
||
Double Excitation Contribution : 90.0703 %
|
||
|
||
||T1||/||T2|| : 0.3320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.205015 |
|
||
| 1 6 | 2 1 | 15 | | 0.112884 |
|
||
| 5 2 | 1 1 | 5 | | 0.157343 |
|
||
| 5 2 | 2 1 | 6 | | -0.130515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.902382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.063023
|
||
|
||
Printed all double excitations greater than 0.189811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9620 %
|
||
|
||
Double Excitation Contribution : 11.0380 %
|
||
|
||
||T1||/||T2|| : 2.8389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.874991 |
|
||
| 1 6 | 2 1 | 15 | | -0.228822 |
|
||
| 5 2 | 2 1 | 6 | | 0.261039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.240487 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.108734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.188639
|
||
|
||
Printed all double excitations greater than 0.066447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6880882885 18.7238347896
|
||
2 1.3513249701 36.7714229549
|
||
3 1.4172587167 38.5655714655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.293688137411579
|
||
@@ 6 2 -197.630451455805684
|
||
@@ 6 3 -197.564517709227260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1615 % / 1.0554 %
|
||
|
||
||T1||/||T2|| : 9.0098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.980298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.063902 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026242 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.022921 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031967 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.4319 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4594 % / 82.1087 %
|
||
|
||
||T1||/||T2|| : 0.4434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.229504 |
|
||
| 1 6 | 2 1 | 15 | | 0.211218 |
|
||
| 5 2 | 1 1 | 5 | | 0.197384 |
|
||
| 5 2 | 2 1 | 6 | | -0.137566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.865662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
|
||
Printed all single excitations greater than 0.081073
|
||
|
||
|
||
Printed all double excitations greater than 0.182831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7862 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1790 % / 1.0348 %
|
||
|
||
||T1||/||T2|| : 9.0215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.904966 |
|
||
| 5 2 | 2 1 | 6 | | 0.385322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.048754 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.035078 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026030 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.022481 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.025220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198783
|
||
|
||
|
||
Printed all double excitations greater than 0.022034
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7369051768 20.0522098932
|
||
2 1.4158989596 38.5285705927
|
||
3 1.4574577232 39.6594420748
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.244871249108201
|
||
@@ 7 2 -197.565877466321979
|
||
@@ 7 3 -197.524318702777236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8971 %
|
||
|
||
Double Excitation Contribution : 6.1029 %
|
||
|
||
||T1||/||T2|| : 3.9225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.957897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.078204 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.168928 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.054969 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.066418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.193801
|
||
|
||
Printed all double excitations greater than 0.049408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.9297 %
|
||
|
||
Double Excitation Contribution : 90.0703 %
|
||
|
||
||T1||/||T2|| : 0.3320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.205015 |
|
||
| 1 7 | 2 1 | 16 | | 0.112884 |
|
||
| 5 3 | 1 1 | 6 | | 0.157343 |
|
||
| 5 3 | 2 1 | 7 | | -0.130515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.902382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.063023
|
||
|
||
Printed all double excitations greater than 0.189811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9620 %
|
||
|
||
Double Excitation Contribution : 11.0380 %
|
||
|
||
||T1||/||T2|| : 2.8389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.874991 |
|
||
| 1 7 | 2 1 | 16 | | -0.228822 |
|
||
| 5 3 | 2 1 | 7 | | 0.261039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.240487 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.108734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.188639
|
||
|
||
Printed all double excitations greater than 0.066447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6880882885 18.7238347896
|
||
2 1.3513249701 36.7714229549
|
||
3 1.4172587167 38.5655714655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.293688137411550
|
||
@@ 7 2 -197.630451455805684
|
||
@@ 7 3 -197.564517709227260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1615 % / 1.0554 %
|
||
|
||
||T1||/||T2|| : 9.0098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.980298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.063902 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026242 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.022921 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031967 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.4319 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4594 % / 82.1087 %
|
||
|
||
||T1||/||T2|| : 0.4434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.229504 |
|
||
| 1 7 | 2 1 | 16 | | 0.211218 |
|
||
| 5 3 | 1 1 | 6 | | 0.197384 |
|
||
| 5 3 | 2 1 | 7 | | -0.137566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.865662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
|
||
Printed all single excitations greater than 0.081073
|
||
|
||
|
||
Printed all double excitations greater than 0.182831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7862 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1790 % / 1.0348 %
|
||
|
||
||T1||/||T2|| : 9.0215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.904966 |
|
||
| 5 3 | 2 1 | 7 | | 0.385322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.048754 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.035078 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026030 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.022481 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.025220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198783
|
||
|
||
|
||
Printed all double excitations greater than 0.022034
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1791388750 32.0860009650
|
||
2 1.3596983316 36.9992737119
|
||
3 1.3637213301 37.1087450687
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.802637550923663
|
||
@@ 8 2 -197.622078094303703
|
||
@@ 8 3 -197.618055095840504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0313 %
|
||
|
||
Double Excitation Contribution : 98.9687 %
|
||
|
||
||T1||/||T2|| : 0.1021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.069795 |
|
||
| 3 6 | 1 1 | 8 | | -0.069795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.690462 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.690462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.020310
|
||
|
||
Printed all double excitations greater than 0.198966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9556 %
|
||
|
||
Double Excitation Contribution : 3.0444 %
|
||
|
||
||T1||/||T2|| : 5.6433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.690461 |
|
||
| 3 6 | 1 1 | 8 | | 0.690461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.043047 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.043047 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.063576 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.063576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196932
|
||
|
||
Printed all double excitations greater than 0.034897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9072 %
|
||
|
||
Double Excitation Contribution : 3.0928 %
|
||
|
||
||T1||/||T2|| : 5.5976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.691752 |
|
||
| 3 6 | 1 1 | 8 | | 0.691752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.043198 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.043198 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.051241 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.051241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196883
|
||
|
||
Printed all double excitations greater than 0.035172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1842036041 32.2238192529
|
||
2 1.3181019773 35.8673793325
|
||
3 1.3542406116 36.8507615947
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.797572821880834
|
||
@@ 8 2 -197.663674448633543
|
||
@@ 8 3 -197.627535814354331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1321 % / 93.9372 %
|
||
|
||
||T1||/||T2|| : 0.2511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.170203 |
|
||
| 3 6 | 1 1 | 8 | | -0.170203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.672635 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.672635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.048706
|
||
|
||
|
||
Printed all double excitations greater than 0.193979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2013 % / 0.8319 %
|
||
|
||
||T1||/||T2|| : 9.7870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.691827 |
|
||
| 3 6 | 1 1 | 8 | | 0.691827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.020727 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.020727 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.040253 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.040253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2582 % / 0.9917 %
|
||
|
||
||T1||/||T2|| : 8.8885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.696717 |
|
||
| 3 6 | 1 1 | 8 | | -0.696717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.039516 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.039516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022360
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.9817764259426269
|
||
Iter. 1: Coupled cluster CC3 energy : -198.9867023777367763
|
||
Iter. 2: Coupled cluster CC3 energy : -198.9865714040383580
|
||
Iter. 3: Coupled cluster CC3 energy : -198.9867174750271772
|
||
Iter. 4: Coupled cluster CC3 energy : -198.9867166334725255
|
||
Iter. 5: Coupled cluster CC3 energy : -198.9867135693854152
|
||
Iter. 6: Coupled cluster CC3 energy : -198.9867134323709479
|
||
Iter. 7: Coupled cluster CC3 energy : -198.9867135267210756
|
||
Iter. 8: Coupled cluster CC3 energy : -198.9867135222255001
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.986713522226
|
||
Final 2-norm of the CC vector function: 9.77446174D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6079666013
|
||
|
||
Total RSTAR energy: -198.9817764259
|
||
|
||
Total CC3 energy: -198.9867135222
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.233015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8860836283 24.1115620525
|
||
2 0.9058148775 24.6484766539
|
||
3 1.2204551498 33.2102739915
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.100629893899566
|
||
@@ 1 2 -198.080898644757099
|
||
@@ 1 3 -197.766258372452825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3416 %
|
||
|
||
Double Excitation Contribution : 99.6584 %
|
||
|
||
||T1||/||T2|| : 0.0585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.039275 |
|
||
| 7 7 | 1 1 | 23 | | -0.039275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.661097 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.661097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9366
|
||
|
||
Printed all single excitations greater than 0.011689
|
||
|
||
Printed all double excitations greater than 0.199658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3336 %
|
||
|
||
Double Excitation Contribution : 95.6664 %
|
||
|
||
||T1||/||T2|| : 0.2128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.197675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.639894 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.639894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
Printed all single excitations greater than 0.041634
|
||
|
||
Printed all double excitations greater than 0.195618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5058 %
|
||
|
||
Double Excitation Contribution : 11.4942 %
|
||
|
||
||T1||/||T2|| : 2.7749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.928013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.207659 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.084344 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.109120 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.109120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.188155
|
||
|
||
Printed all double excitations greater than 0.067806
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.220455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.886424 24.120820
|
||
2 0.906119 24.656758
|
||
3 1.220487 33.211132
|
||
|
||
Converged root to diff. -0.000032 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.766226832994448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3421 %
|
||
|
||
Double Excitation Contribution : 99.6579 %
|
||
|
||
||T1||/||T2|| : 0.0586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.039310 |
|
||
| 7 7 | 1 1 | 23 | | -0.039310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.661053 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.661053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9365
|
||
|
||
Printed all single excitations greater than 0.011698
|
||
|
||
Printed all double excitations greater than 0.199658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3396 %
|
||
|
||
Double Excitation Contribution : 95.6604 %
|
||
|
||
||T1||/||T2|| : 0.2130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.197813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.639844 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.639844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9262
|
||
|
||
Printed all single excitations greater than 0.041663
|
||
|
||
Printed all double excitations greater than 0.195612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5128 %
|
||
|
||
Double Excitation Contribution : 11.4872 %
|
||
|
||
||T1||/||T2|| : 2.7759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.928051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.207564 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.084325 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.109063 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.109063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.188163
|
||
|
||
Printed all double excitations greater than 0.067785
|
||
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= 0.906119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.894315 24.335538
|
||
2 0.913242 24.850567
|
||
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= 0.913242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.894146 24.330951
|
||
2 0.913091 24.846461
|
||
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= 0.913091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.894149 24.331045
|
||
2 0.913094 24.846544
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.073619816931114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3521 %
|
||
|
||
Double Excitation Contribution : 99.6479 %
|
||
|
||
||T1||/||T2|| : 0.0594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.039923 |
|
||
| 7 7 | 1 1 | 23 | | -0.039923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.660039 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.660039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
Printed all single excitations greater than 0.011868
|
||
|
||
Printed all double excitations greater than 0.199648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4847 %
|
||
|
||
Double Excitation Contribution : 95.5153 %
|
||
|
||
||T1||/||T2|| : 0.2167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.201158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.638590 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.638590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9252
|
||
|
||
Printed all single excitations greater than 0.042354
|
||
|
||
Printed all double excitations greater than 0.195464
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.894149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.894595 24.343167
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.894595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.894585 24.342891
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.092128698576090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3525 %
|
||
|
||
Double Excitation Contribution : 99.6475 %
|
||
|
||
||T1||/||T2|| : 0.0595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.039950 |
|
||
| 7 7 | 1 1 | 23 | | -0.039950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.659992 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.659992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
Printed all single excitations greater than 0.011875
|
||
|
||
Printed all double excitations greater than 0.199647
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.457713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1409912557 31.0479514385
|
||
2 1.3855863731 37.7037231533
|
||
3 1.4563379755 39.6289721915
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.845722266547398
|
||
@@ 1 2 -197.601127149169571
|
||
@@ 1 3 -197.530375546701208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2025 % / 1.0290 %
|
||
|
||
||T1||/||T2|| : 8.9555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.968309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.035601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1196 % / 0.2935 %
|
||
|
||
||T1||/||T2|| : 15.5259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.344025 |
|
||
| 3 3 | 1 1 | 13 | | 0.344025 |
|
||
| 6 6 | 1 1 | 21 | | 0.591500 |
|
||
| 7 7 | 1 1 | 23 | | 0.591500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 11 6 | (+) 61 | -0.003036 |
|
||
| 3 1 3 1 | 1 1 1 2 | 13 6 | (+) 84 | -0.003036 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004457 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.002637 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005705 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004883 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005705 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004883 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004291 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005297 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002881 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007431 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003794 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007431 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003794 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005297 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002881 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.002670 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003047 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.004220 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003133 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.002670 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003047 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.004220 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003133 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011787 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004783 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.003410 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007495 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003441 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.007328 |
|
||
| 5 2 6 1 | 2 1 1 2 | 14 3 | (-) 394 | -0.002928 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004292 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003773 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.004439 |
|
||
| 6 1 5 2 | 1 4 1 1 | 11 8 | (-) 363 | -0.002648 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.003025 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004439 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.003025 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.009512 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004929 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004929 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.007252 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | 0.002652 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.002652 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004783 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.003410 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007495 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003441 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.007328 |
|
||
| 5 3 7 1 | 2 1 1 2 | 15 3 | (-) 598 | -0.002928 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004292 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004439 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.003025 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003773 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.004439 |
|
||
| 7 1 5 3 | 1 4 1 1 | 11 9 | (-) 554 | -0.002648 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.003025 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004929 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.009512 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004929 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.002652 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.007252 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | -0.002652 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005083 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005083 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.006363 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.003997 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.007172 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011511 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012285 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.005648 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007508 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.007172 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011511 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012285 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.005648 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007508 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003490 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.007089 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.007089 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.005722 |
|
||
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.003144 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.007746 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006025 |
|
||
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.003144 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006025 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.007746 |
|
||
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006147 |
|
||
| 5 6 2 1 | 4 1 1 1 | 8 1 | (-) 1100 | -0.002731 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.005240 |
|
||
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.003063 |
|
||
| 8 6 3 1 | 1 1 1 1 | 11 1 | (-) 1127 | 0.002731 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | 0.003372 |
|
||
| 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002837 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003372 |
|
||
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006680 |
|
||
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | 0.002877 |
|
||
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002877 |
|
||
| 8 7 2 1 | 1 1 1 1 | 5 1 | (-) 1272 | 0.002731 |
|
||
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006147 |
|
||
| 5 7 3 1 | 4 1 1 1 | 9 1 | (-) 1298 | 0.002731 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.005240 |
|
||
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.003063 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003372 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | -0.003372 |
|
||
| 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002837 |
|
||
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006680 |
|
||
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002877 |
|
||
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | -0.002877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.199586
|
||
|
||
|
||
Printed all double excitations greater than 0.002571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1263 % / 0.4096 %
|
||
|
||
||T1||/||T2|| : 13.6233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.298916 |
|
||
| 3 3 | 1 1 | 13 | | 0.298916 |
|
||
| 6 6 | 1 1 | 21 | | -0.638634 |
|
||
| 7 7 | 1 1 | 23 | | 0.638634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.016481 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.015684 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.015684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.014641
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.456338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.140991 31.047939
|
||
2 1.385586 37.703724
|
||
3 1.456338 39.628968
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.530375693955563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2025 % / 1.0290 %
|
||
|
||
||T1||/||T2|| : 8.9555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.968309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.035601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1196 % / 0.2935 %
|
||
|
||
||T1||/||T2|| : 15.5259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.344025 |
|
||
| 3 3 | 1 1 | 13 | | 0.344025 |
|
||
| 6 6 | 1 1 | 21 | | 0.591500 |
|
||
| 7 7 | 1 1 | 23 | | 0.591500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 11 6 | (+) 61 | -0.003036 |
|
||
| 3 1 3 1 | 1 1 1 2 | 13 6 | (+) 84 | -0.003036 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004457 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.002637 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005705 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004883 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005705 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004883 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004291 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005297 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002881 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007431 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003794 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007431 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003794 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005297 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002881 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.002670 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003047 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.004220 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003133 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.002670 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003047 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.004220 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003133 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011787 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004783 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.003410 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007495 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003441 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.007328 |
|
||
| 5 2 6 1 | 2 1 1 2 | 14 3 | (-) 394 | -0.002928 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004292 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003773 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.004439 |
|
||
| 6 1 5 2 | 1 4 1 1 | 11 8 | (-) 363 | -0.002648 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.003025 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004439 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.003025 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.009512 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004929 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004929 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.007252 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | 0.002652 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.002652 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004783 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.003410 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007495 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003441 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.007328 |
|
||
| 5 3 7 1 | 2 1 1 2 | 15 3 | (-) 598 | -0.002928 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004292 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004439 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.003025 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003773 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.004439 |
|
||
| 7 1 5 3 | 1 4 1 1 | 11 9 | (-) 554 | -0.002648 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.003025 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004929 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.009512 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004929 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.002652 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.007252 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | -0.002652 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005083 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005083 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.006363 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.003997 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.007172 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011511 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012285 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.005648 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007508 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.007172 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011511 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012285 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.005648 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007508 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003490 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.007089 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.007089 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.005722 |
|
||
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.003144 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.007746 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006025 |
|
||
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.003144 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006025 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.007746 |
|
||
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006147 |
|
||
| 5 6 2 1 | 4 1 1 1 | 8 1 | (-) 1100 | -0.002731 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.005240 |
|
||
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.003063 |
|
||
| 8 6 3 1 | 1 1 1 1 | 11 1 | (-) 1127 | 0.002731 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | 0.003372 |
|
||
| 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002837 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003372 |
|
||
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006680 |
|
||
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | 0.002877 |
|
||
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002877 |
|
||
| 8 7 2 1 | 1 1 1 1 | 5 1 | (-) 1272 | 0.002731 |
|
||
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006147 |
|
||
| 5 7 3 1 | 4 1 1 1 | 9 1 | (-) 1298 | 0.002731 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.005240 |
|
||
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.003063 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003372 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | -0.003372 |
|
||
| 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002837 |
|
||
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006680 |
|
||
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002877 |
|
||
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | -0.002877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.199586
|
||
|
||
|
||
Printed all double excitations greater than 0.002571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1263 % / 0.4096 %
|
||
|
||
||T1||/||T2|| : 13.6233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.298916 |
|
||
| 3 3 | 1 1 | 13 | | 0.298916 |
|
||
| 6 6 | 1 1 | 21 | | -0.638634 |
|
||
| 7 7 | 1 1 | 23 | | 0.638634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.016481 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.015684 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.015684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.014641
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.385586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.141019 31.048699
|
||
2 1.385607 37.704287
|
||
|
||
Converged root to diff. -0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.601106431009896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2023 % / 1.0279 %
|
||
|
||
||T1||/||T2|| : 8.9606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.968315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.035576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198766
|
||
|
||
|
||
Printed all double excitations greater than 0.022182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1195 % / 0.2932 %
|
||
|
||
||T1||/||T2|| : 15.5351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.343981 |
|
||
| 3 3 | 1 1 | 13 | | 0.343981 |
|
||
| 6 6 | 1 1 | 21 | | 0.591520 |
|
||
| 7 7 | 1 1 | 23 | | 0.591520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 11 6 | (+) 61 | -0.003033 |
|
||
| 3 1 3 1 | 1 1 1 2 | 13 6 | (+) 84 | -0.003033 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004455 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.002636 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005704 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004882 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005704 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004882 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004298 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005291 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002879 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007429 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003789 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007429 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003789 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005291 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002879 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.002675 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003050 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.004218 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003132 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.002675 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003050 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.004218 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003132 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011781 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004782 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.003407 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007492 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003428 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.007319 |
|
||
| 5 2 6 1 | 2 1 1 2 | 14 3 | (-) 394 | -0.002927 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004292 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003770 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.004438 |
|
||
| 6 1 5 2 | 1 4 1 1 | 11 8 | (-) 363 | -0.002648 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.003024 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004438 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.003024 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.009508 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004928 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004928 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.007247 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | 0.002652 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.002652 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004782 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.003407 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007492 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003428 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.007319 |
|
||
| 5 3 7 1 | 2 1 1 2 | 15 3 | (-) 598 | -0.002927 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004292 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004438 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.003024 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003770 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.004438 |
|
||
| 7 1 5 3 | 1 4 1 1 | 11 9 | (-) 554 | -0.002648 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.003024 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004928 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.009508 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004928 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.002652 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.007247 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | -0.002652 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005082 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005082 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.006360 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.003998 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.007169 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011496 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012271 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.005645 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007505 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.007169 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011496 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012271 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.005645 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007505 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003490 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.007073 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.007073 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.005720 |
|
||
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.003144 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.007735 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006016 |
|
||
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.003144 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006016 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.007735 |
|
||
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006144 |
|
||
| 5 6 2 1 | 4 1 1 1 | 8 1 | (-) 1100 | -0.002731 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.005239 |
|
||
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.003062 |
|
||
| 8 6 3 1 | 1 1 1 1 | 11 1 | (-) 1127 | 0.002731 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | 0.003371 |
|
||
| 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002837 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003371 |
|
||
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006679 |
|
||
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | 0.002877 |
|
||
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002877 |
|
||
| 8 7 2 1 | 1 1 1 1 | 5 1 | (-) 1272 | 0.002731 |
|
||
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006144 |
|
||
| 5 7 3 1 | 4 1 1 1 | 9 1 | (-) 1298 | 0.002731 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.005239 |
|
||
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.003062 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003371 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | -0.003371 |
|
||
| 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002837 |
|
||
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006679 |
|
||
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002877 |
|
||
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | -0.002877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.199587
|
||
|
||
|
||
Printed all double excitations greater than 0.002569
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.141019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.141101 31.050928
|
||
|
||
Converged root to diff. -0.000082 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.845612891332763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2015 % / 1.0234 %
|
||
|
||
||T1||/||T2|| : 8.9800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.968363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.035466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022135
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.644959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4407342304 11.9929884772
|
||
2 1.2901083589 35.1056342278
|
||
3 1.5257831797 41.5186723227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.545979291850045
|
||
@@ 2 2 -197.696605163278008
|
||
@@ 2 3 -197.460930342568446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7284 %
|
||
|
||
Double Excitation Contribution : 3.2716 %
|
||
|
||
||T1||/||T2|| : 5.4375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.971838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052409 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.036431 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.036397 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.098302 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196701
|
||
|
||
Printed all double excitations greater than 0.036175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4384 %
|
||
|
||
Double Excitation Contribution : 6.5616 %
|
||
|
||
||T1||/||T2|| : 3.7736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.948853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.064001 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.092722 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.065644 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.082398 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.056378 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.104430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.193327
|
||
|
||
Printed all double excitations greater than 0.051231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8636 %
|
||
|
||
Double Excitation Contribution : 98.1364 %
|
||
|
||
||T1||/||T2|| : 0.1378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.028423 |
|
||
| 2 1 | 1 2 | 3 | | -0.084004 |
|
||
| 5 6 | 1 1 | 13 | | 0.085950 |
|
||
| 5 6 | 2 1 | 14 | | 0.043551 |
|
||
| 5 6 | 3 1 | 15 | | -0.028197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.456365 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.851216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.027303
|
||
|
||
Printed all double excitations greater than 0.198128
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.525783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440784 11.994353
|
||
2 1.290100 35.105415
|
||
3 1.528441 41.590988
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.528441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440784 11.994333
|
||
2 1.290102 35.105461
|
||
3 1.528383 41.589404
|
||
|
||
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.458331002597276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7374 %
|
||
|
||
Double Excitation Contribution : 3.2626 %
|
||
|
||
||T1||/||T2|| : 5.4452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.971898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052377 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.036381 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.036348 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.098047 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196710
|
||
|
||
Printed all double excitations greater than 0.036125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4790 %
|
||
|
||
Double Excitation Contribution : 6.5210 %
|
||
|
||
||T1||/||T2|| : 3.7862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.949121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.063885 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.092402 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.065400 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.081759 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.056216 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.104082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.193369
|
||
|
||
Printed all double excitations greater than 0.051073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8928 %
|
||
|
||
Double Excitation Contribution : 98.1072 %
|
||
|
||
||T1||/||T2|| : 0.1389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.028376 |
|
||
| 2 1 | 1 2 | 3 | | -0.085457 |
|
||
| 5 6 | 1 1 | 13 | | 0.086024 |
|
||
| 5 6 | 2 1 | 14 | | 0.043824 |
|
||
| 5 6 | 3 1 | 15 | | -0.028414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.457325 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.850484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.027516
|
||
|
||
Printed all double excitations greater than 0.198098
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.290102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440882 11.997001
|
||
2 1.290090 35.105126
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.696623836235460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7542 %
|
||
|
||
Double Excitation Contribution : 3.2458 %
|
||
|
||
||T1||/||T2|| : 5.4598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.972010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052314 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.036292 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.036255 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.097567 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196727
|
||
|
||
Printed all double excitations greater than 0.036032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5537 %
|
||
|
||
Double Excitation Contribution : 6.4463 %
|
||
|
||
||T1||/||T2|| : 3.8096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.949608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.063671 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.091783 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.064959 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.080615 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.055925 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.103451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.193446
|
||
|
||
Printed all double excitations greater than 0.050779
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441211 12.005955
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441211 12.005953
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.545502864831832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8028 %
|
||
|
||
Double Excitation Contribution : 3.1972 %
|
||
|
||
||T1||/||T2|| : 5.5025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.972337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052111 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.036039 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.035986 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.096189 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.035762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.610032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3735574517 10.1650153428
|
||
2 1.2620741817 34.3427854608
|
||
3 1.4957738600 40.7020771962
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.613156070520262
|
||
@@ 2 2 -197.724639340484430
|
||
@@ 2 3 -197.490939662207239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.7500 %
|
||
|
||
||T1||/||T2|| : 10.3608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.981268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030491 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.041545 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199075
|
||
|
||
|
||
Printed all double excitations greater than 0.019214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3489 % / 1.4666 %
|
||
|
||
||T1||/||T2|| : 7.3539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.960878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.035517 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034869 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.041430 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.030710 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.028867 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.050004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.198176
|
||
|
||
|
||
Printed all double excitations greater than 0.026948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8412 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4568 % / 92.7021 %
|
||
|
||
||T1||/||T2|| : 0.2491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.080388 |
|
||
| 2 1 | 1 2 | 3 | | 0.184650 |
|
||
| 5 6 | 1 1 | 13 | | 0.084774 |
|
||
| 5 6 | 2 1 | 14 | | 0.059397 |
|
||
| 5 6 | 3 1 | 15 | | -0.067737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.470608 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.810782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.048337
|
||
|
||
|
||
Printed all double excitations greater than 0.194071
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.495774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373595 10.166043
|
||
2 1.262069 34.342645
|
||
3 1.498184 40.767662
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.498184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373596 10.166060
|
||
2 1.262073 34.342758
|
||
3 1.498137 40.766371
|
||
|
||
Converged root to diff. 0.000047 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.488576913675644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1727 % / 0.7478 %
|
||
|
||
||T1||/||T2|| : 10.3747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.981297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030449 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.041421 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199077
|
||
|
||
|
||
Printed all double excitations greater than 0.019189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3473 % / 1.4576 %
|
||
|
||
||T1||/||T2|| : 7.3759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.961015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.035421 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034746 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.026896 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.041033 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.030623 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.028775 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.049837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198187
|
||
|
||
|
||
Printed all double excitations greater than 0.026869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9716 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4550 % / 92.5734 %
|
||
|
||
||T1||/||T2|| : 0.2520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.080750 |
|
||
| 2 1 | 1 2 | 3 | | 0.187469 |
|
||
| 5 6 | 1 1 | 13 | | 0.084848 |
|
||
| 5 6 | 2 1 | 14 | | 0.060191 |
|
||
| 5 6 | 3 1 | 15 | | -0.068341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.471607 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.809349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.048874
|
||
|
||
|
||
Printed all double excitations greater than 0.193936
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.262073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373674 10.168183
|
||
2 1.262066 34.342557
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.724647737579005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1722 % / 0.7437 %
|
||
|
||
||T1||/||T2|| : 10.4011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.981353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030363 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.041200 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199082
|
||
|
||
|
||
Printed all double excitations greater than 0.019140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3443 % / 1.4408 %
|
||
|
||
||T1||/||T2|| : 7.4174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.961272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.035246 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034497 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.026791 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.040318 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.030458 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.028600 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.049521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
|
||
Printed all double excitations greater than 0.026722
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373963 10.176061
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373963 10.176062
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.612750127972134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1708 % / 0.7311 %
|
||
|
||
||T1||/||T2|| : 10.4825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.981519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030113 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.040496 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018993
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.644959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4407342304 11.9929884772
|
||
2 1.2901083589 35.1056342278
|
||
3 1.5257831797 41.5186723227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.545979291850045
|
||
@@ 3 2 -197.696605163278008
|
||
@@ 3 3 -197.460930342568446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7284 %
|
||
|
||
Double Excitation Contribution : 3.2716 %
|
||
|
||
||T1||/||T2|| : 5.4375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.971838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052409 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.036397 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.098302 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041727 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.036431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196701
|
||
|
||
Printed all double excitations greater than 0.036175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4384 %
|
||
|
||
Double Excitation Contribution : 6.5616 %
|
||
|
||
||T1||/||T2|| : 3.7736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.948853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.082398 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.065644 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.092722 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.064001 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.056378 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.104430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.193327
|
||
|
||
Printed all double excitations greater than 0.051231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8636 %
|
||
|
||
Double Excitation Contribution : 98.1364 %
|
||
|
||
||T1||/||T2|| : 0.1378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.028423 |
|
||
| 3 1 | 1 2 | 3 | | -0.084004 |
|
||
| 5 7 | 1 1 | 14 | | 0.085950 |
|
||
| 5 7 | 2 1 | 15 | | 0.043551 |
|
||
| 5 7 | 3 1 | 16 | | -0.028197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.456365 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.851216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.027303
|
||
|
||
Printed all double excitations greater than 0.198128
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.525783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440784 11.994353
|
||
2 1.290100 35.105415
|
||
3 1.528441 41.590988
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.528441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440784 11.994333
|
||
2 1.290102 35.105461
|
||
3 1.528383 41.589404
|
||
|
||
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.458331002597276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7374 %
|
||
|
||
Double Excitation Contribution : 3.2626 %
|
||
|
||
||T1||/||T2|| : 5.4452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.971898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052377 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.036348 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.098047 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041652 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.036381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196710
|
||
|
||
Printed all double excitations greater than 0.036125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4790 %
|
||
|
||
Double Excitation Contribution : 6.5210 %
|
||
|
||
||T1||/||T2|| : 3.7862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.949121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.081759 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.065400 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.092402 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.063885 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.056216 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.104082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.193369
|
||
|
||
Printed all double excitations greater than 0.051073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8928 %
|
||
|
||
Double Excitation Contribution : 98.1072 %
|
||
|
||
||T1||/||T2|| : 0.1389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.028376 |
|
||
| 3 1 | 1 2 | 3 | | -0.085457 |
|
||
| 5 7 | 1 1 | 14 | | 0.086024 |
|
||
| 5 7 | 2 1 | 15 | | 0.043824 |
|
||
| 5 7 | 3 1 | 16 | | -0.028414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.457325 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.850484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.027516
|
||
|
||
Printed all double excitations greater than 0.198098
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.290102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440882 11.997001
|
||
2 1.290090 35.105126
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.696623836235460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7542 %
|
||
|
||
Double Excitation Contribution : 3.2458 %
|
||
|
||
||T1||/||T2|| : 5.4598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.972010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052314 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.036255 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.097567 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041514 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.036292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196727
|
||
|
||
Printed all double excitations greater than 0.036032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5537 %
|
||
|
||
Double Excitation Contribution : 6.4463 %
|
||
|
||
||T1||/||T2|| : 3.8096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.949608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.080615 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.064959 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.091783 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.063671 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.055925 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.103451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.193446
|
||
|
||
Printed all double excitations greater than 0.050779
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441211 12.005955
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441211 12.005953
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.545502864831832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8028 %
|
||
|
||
Double Excitation Contribution : 3.1972 %
|
||
|
||
||T1||/||T2|| : 5.5025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.972337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052111 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.035986 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.096189 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041111 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.036039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.035762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.610032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3735574517 10.1650153428
|
||
2 1.2620741817 34.3427854608
|
||
3 1.4957738600 40.7020771962
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.613156070520262
|
||
@@ 3 2 -197.724639340484430
|
||
@@ 3 3 -197.490939662207239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.7500 %
|
||
|
||
||T1||/||T2|| : 10.3608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.981268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.041545 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020363 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199075
|
||
|
||
|
||
Printed all double excitations greater than 0.019214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3489 % / 1.4666 %
|
||
|
||
||T1||/||T2|| : 7.3539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.960878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.041430 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034869 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.035517 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.030710 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.028867 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.050004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.198176
|
||
|
||
|
||
Printed all double excitations greater than 0.026948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8412 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4568 % / 92.7021 %
|
||
|
||
||T1||/||T2|| : 0.2491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.080388 |
|
||
| 3 1 | 1 2 | 3 | | 0.184650 |
|
||
| 5 7 | 1 1 | 14 | | 0.084774 |
|
||
| 5 7 | 2 1 | 15 | | 0.059397 |
|
||
| 5 7 | 3 1 | 16 | | -0.067737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.470608 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.810782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.048337
|
||
|
||
|
||
Printed all double excitations greater than 0.194071
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.495774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373595 10.166043
|
||
2 1.262069 34.342645
|
||
3 1.498184 40.767662
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.498184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373596 10.166060
|
||
2 1.262073 34.342758
|
||
3 1.498137 40.766371
|
||
|
||
Converged root to diff. 0.000047 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.488576913675644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1727 % / 0.7478 %
|
||
|
||
||T1||/||T2|| : 10.3747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.981297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.041421 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020332 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199077
|
||
|
||
|
||
Printed all double excitations greater than 0.019189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3473 % / 1.4576 %
|
||
|
||
||T1||/||T2|| : 7.3759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.961015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.026896 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.041033 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034746 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.035421 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.030623 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.028775 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.049837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198187
|
||
|
||
|
||
Printed all double excitations greater than 0.026869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9716 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4550 % / 92.5734 %
|
||
|
||
||T1||/||T2|| : 0.2520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.080750 |
|
||
| 3 1 | 1 2 | 3 | | 0.187469 |
|
||
| 5 7 | 1 1 | 14 | | 0.084848 |
|
||
| 5 7 | 2 1 | 15 | | 0.060191 |
|
||
| 5 7 | 3 1 | 16 | | -0.068341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.471607 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.809349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.048874
|
||
|
||
|
||
Printed all double excitations greater than 0.193936
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.262073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373674 10.168183
|
||
2 1.262066 34.342557
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.724647737578977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1722 % / 0.7437 %
|
||
|
||
||T1||/||T2|| : 10.4011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.981353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.041200 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020273 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199082
|
||
|
||
|
||
Printed all double excitations greater than 0.019140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3443 % / 1.4408 %
|
||
|
||
||T1||/||T2|| : 7.4174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.961272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.026791 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.040318 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034497 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.035246 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.030458 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.028600 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.049521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
|
||
Printed all double excitations greater than 0.026722
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373963 10.176061
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373963 10.176062
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.612750127972134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1708 % / 0.7311 %
|
||
|
||
||T1||/||T2|| : 10.4825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.981519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.040496 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020086 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018993
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.520783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8777457225 23.8846760929
|
||
2 1.5071047590 41.0104066412
|
||
3 1.5186055372 41.3233587367
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.108967799752492
|
||
@@ 4 2 -197.479608763249672
|
||
@@ 4 3 -197.468107985004991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1720 %
|
||
|
||
Double Excitation Contribution : 99.8280 %
|
||
|
||
||T1||/||T2|| : 0.0415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.027833 |
|
||
| 6 7 | 2 1 | 11 | | -0.008321 |
|
||
| 7 6 | 1 1 | 8 | | -0.027833 |
|
||
| 7 6 | 2 1 | 9 | | -0.008321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.954168 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.222519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.008294
|
||
|
||
Printed all double excitations greater than 0.199828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9098 %
|
||
|
||
Double Excitation Contribution : 2.0902 %
|
||
|
||
||T1||/||T2|| : 6.8441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.226728 |
|
||
| 3 2 | 1 1 | 3 | | 0.226728 |
|
||
| 6 7 | 1 1 | 10 | | -0.661903 |
|
||
| 7 6 | 1 1 | 8 | | 0.661903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.037442 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.037442 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.032938 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.032938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
Printed all double excitations greater than 0.028915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2044 %
|
||
|
||
Double Excitation Contribution : 4.7956 %
|
||
|
||
||T1||/||T2|| : 4.4556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.203100 |
|
||
| 3 2 | 1 1 | 3 | | 0.203100 |
|
||
| 6 7 | 1 1 | 10 | | 0.659348 |
|
||
| 7 6 | 1 1 | 8 | | 0.659348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.140011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195146
|
||
|
||
Printed all double excitations greater than 0.043798
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.518606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.877813 23.886519
|
||
2 1.507104 41.010396
|
||
3 1.518607 41.323387
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.468106958893770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1720 %
|
||
|
||
Double Excitation Contribution : 99.8280 %
|
||
|
||
||T1||/||T2|| : 0.0415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.027833 |
|
||
| 6 7 | 2 1 | 11 | | -0.008321 |
|
||
| 7 6 | 1 1 | 8 | | -0.027833 |
|
||
| 7 6 | 2 1 | 9 | | -0.008321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.954168 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.222519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.008294
|
||
|
||
Printed all double excitations greater than 0.199828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9098 %
|
||
|
||
Double Excitation Contribution : 2.0902 %
|
||
|
||
||T1||/||T2|| : 6.8441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.226728 |
|
||
| 3 2 | 1 1 | 3 | | 0.226728 |
|
||
| 6 7 | 1 1 | 10 | | -0.661903 |
|
||
| 7 6 | 1 1 | 8 | | 0.661903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.037442 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.037442 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.032938 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.032938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
Printed all double excitations greater than 0.028915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2044 %
|
||
|
||
Double Excitation Contribution : 4.7956 %
|
||
|
||
||T1||/||T2|| : 4.4556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.203100 |
|
||
| 3 2 | 1 1 | 3 | | 0.203100 |
|
||
| 6 7 | 1 1 | 10 | | 0.659348 |
|
||
| 7 6 | 1 1 | 8 | | 0.659348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.140011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195146
|
||
|
||
Printed all double excitations greater than 0.043798
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.507104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.878169 23.896195
|
||
2 1.507107 41.010473
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.479606326119097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1723 %
|
||
|
||
Double Excitation Contribution : 99.8277 %
|
||
|
||
||T1||/||T2|| : 0.0415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.027859 |
|
||
| 6 7 | 2 1 | 11 | | -0.008320 |
|
||
| 7 6 | 1 1 | 8 | | -0.027859 |
|
||
| 7 6 | 2 1 | 9 | | -0.008320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.954093 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.222803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.008301
|
||
|
||
Printed all double excitations greater than 0.199828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9105 %
|
||
|
||
Double Excitation Contribution : 2.0895 %
|
||
|
||
||T1||/||T2|| : 6.8453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.226713 |
|
||
| 3 2 | 1 1 | 3 | | 0.226713 |
|
||
| 6 7 | 1 1 | 10 | | -0.661910 |
|
||
| 7 6 | 1 1 | 8 | | 0.661910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.037429 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.037429 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.032927 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.032927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
Printed all double excitations greater than 0.028910
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.878169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.894966 24.353259
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.894966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.894575 24.342630
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.894575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.894584 24.342879
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.092129165557424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1831 %
|
||
|
||
Double Excitation Contribution : 99.8169 %
|
||
|
||
||T1||/||T2|| : 0.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.028787 |
|
||
| 7 6 | 1 1 | 8 | | -0.028787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.951213 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.233628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.008557
|
||
|
||
Printed all double excitations greater than 0.199817
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.507338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8406249086 22.8745673655
|
||
2 1.4563246088 39.6286084639
|
||
3 1.5024440447 40.8835821554
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.146088613584368
|
||
@@ 4 2 -197.530388913445734
|
||
@@ 4 3 -197.484269477486066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1129 % / 99.2537 %
|
||
|
||
||T1||/||T2|| : 0.0798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.053512 |
|
||
| 6 7 | 2 1 | 11 | | -0.016729 |
|
||
| 7 6 | 1 1 | 8 | | 0.053512 |
|
||
| 7 6 | 2 1 | 9 | | 0.016729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.963254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.015917
|
||
|
||
|
||
Printed all double excitations greater than 0.199366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1265 % / 0.4100 %
|
||
|
||
||T1||/||T2|| : 13.6164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.299004 |
|
||
| 3 2 | 1 1 | 3 | | 0.299004 |
|
||
| 6 7 | 1 1 | 10 | | 0.638591 |
|
||
| 7 6 | 1 1 | 8 | | 0.638591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015697 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.015697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.014649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1736 % / 4.0318 %
|
||
|
||
||T1||/||T2|| : 4.7727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.258389 |
|
||
| 3 2 | 1 1 | 3 | | -0.258389 |
|
||
| 6 7 | 1 1 | 10 | | 0.641985 |
|
||
| 7 6 | 1 1 | 8 | | -0.641985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.179507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.195749
|
||
|
||
|
||
Printed all double excitations greater than 0.041014
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.502444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.840793 22.879134
|
||
2 1.456324 39.628594
|
||
3 1.502468 40.884236
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.484245445788673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1130 % / 99.2533 %
|
||
|
||
||T1||/||T2|| : 0.0799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.053531 |
|
||
| 6 7 | 2 1 | 11 | | -0.016729 |
|
||
| 7 6 | 1 1 | 8 | | 0.053531 |
|
||
| 7 6 | 2 1 | 9 | | 0.016729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.963229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.015922
|
||
|
||
|
||
Printed all double excitations greater than 0.199365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1265 % / 0.4100 %
|
||
|
||
||T1||/||T2|| : 13.6164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.299004 |
|
||
| 3 2 | 1 1 | 3 | | 0.299004 |
|
||
| 6 7 | 1 1 | 10 | | 0.638591 |
|
||
| 7 6 | 1 1 | 8 | | 0.638591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015697 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.015697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.014649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1735 % / 3.9983 %
|
||
|
||
||T1||/||T2|| : 4.7928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.258361 |
|
||
| 3 2 | 1 1 | 3 | | -0.258361 |
|
||
| 6 7 | 1 1 | 10 | | 0.642128 |
|
||
| 7 6 | 1 1 | 8 | | -0.642128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.178613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.195784
|
||
|
||
|
||
Printed all double excitations greater than 0.040850
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.456324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.842354 22.921613
|
||
2 1.456340 39.629040
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.530373041805348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1129 % / 99.2491 %
|
||
|
||
||T1||/||T2|| : 0.0801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.053726 |
|
||
| 6 7 | 2 1 | 11 | | -0.016734 |
|
||
| 7 6 | 1 1 | 8 | | 0.053726 |
|
||
| 7 6 | 2 1 | 9 | | 0.016734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.962981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.015975
|
||
|
||
|
||
Printed all double excitations greater than 0.199361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1263 % / 0.4096 %
|
||
|
||
||T1||/||T2|| : 13.6242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.298958 |
|
||
| 3 2 | 1 1 | 3 | | 0.298958 |
|
||
| 6 7 | 1 1 | 10 | | 0.638614 |
|
||
| 7 6 | 1 1 | 8 | | 0.638614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015682 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.015682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.014640
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.842354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.860095 23.404370
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.860095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.859648 23.392205
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.859648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.859659 23.392510
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.127054584321343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1131 % / 99.2050 %
|
||
|
||
||T1||/||T2|| : 0.0829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.055706 |
|
||
| 6 7 | 2 1 | 11 | | -0.016782 |
|
||
| 7 6 | 1 1 | 8 | | 0.055706 |
|
||
| 7 6 | 2 1 | 9 | | 0.016782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.960286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.016516
|
||
|
||
|
||
Printed all double excitations greater than 0.199317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.462130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8861197093 24.1125438662
|
||
2 1.3555418517 36.8861701398
|
||
3 1.4037392199 38.1976872438
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.100593812908500
|
||
@@ 5 2 -197.631171670507399
|
||
@@ 5 3 -197.582974302307179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2652 %
|
||
|
||
Double Excitation Contribution : 3.7348 %
|
||
|
||
||T1||/||T2|| : 5.0769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.952005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.121432 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056749 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.041163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.196230
|
||
|
||
Printed all double excitations greater than 0.038651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.1173 %
|
||
|
||
Double Excitation Contribution : 20.8827 %
|
||
|
||
||T1||/||T2|| : 1.9464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.623450 |
|
||
| 3 7 | 1 1 | 24 | | -0.623450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.294730 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.294730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.177896
|
||
|
||
Printed all double excitations greater than 0.091395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.1393 %
|
||
|
||
Double Excitation Contribution : 69.8607 %
|
||
|
||
||T1||/||T2|| : 0.6568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.297147 |
|
||
| 3 7 | 1 1 | 24 | | 0.297147 |
|
||
| 5 1 | 1 1 | 1 | | -0.324887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.561069 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.561069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.109799
|
||
|
||
Printed all double excitations greater than 0.167165
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.403739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.886225 24.115412
|
||
2 1.356073 36.900612
|
||
3 1.405630 38.249128
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.405630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.886222 24.115326
|
||
2 1.356058 36.900221
|
||
3 1.405570 38.247496
|
||
|
||
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.581143859179662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2697 %
|
||
|
||
Double Excitation Contribution : 3.7303 %
|
||
|
||
||T1||/||T2|| : 5.0801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.952003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.121307 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056704 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.041155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.196234
|
||
|
||
Printed all double excitations greater than 0.038628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.8224 %
|
||
|
||
Double Excitation Contribution : 19.1776 %
|
||
|
||
||T1||/||T2|| : 2.0529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.630210 |
|
||
| 3 7 | 1 1 | 24 | | -0.630210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.280264 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.280264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.179803
|
||
|
||
Printed all double excitations greater than 0.087584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.0835 %
|
||
|
||
Double Excitation Contribution : 68.9165 %
|
||
|
||
||T1||/||T2|| : 0.6716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.303170 |
|
||
| 3 7 | 1 1 | 24 | | 0.303170 |
|
||
| 5 1 | 1 1 | 1 | | -0.326509 |
|
||
| 5 1 | 2 2 | 8 | | -0.112587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.556879 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.556879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.111505
|
||
|
||
Printed all double excitations greater than 0.166032
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.356058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.886309 24.117691
|
||
2 1.356457 36.911083
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.356457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.886308 24.117673
|
||
2 1.356455 36.911009
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.630258846420702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2734 %
|
||
|
||
Double Excitation Contribution : 3.7266 %
|
||
|
||
||T1||/||T2|| : 5.0827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.952003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.121208 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056670 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.041148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.196238
|
||
|
||
Printed all double excitations greater than 0.038609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.0396 %
|
||
|
||
Double Excitation Contribution : 17.9604 %
|
||
|
||
||T1||/||T2|| : 2.1372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.634996 |
|
||
| 3 7 | 1 1 | 24 | | -0.634996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.269475 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.269475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.181151
|
||
|
||
Printed all double excitations greater than 0.084759
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.886308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.887052 24.137902
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.887052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.887051 24.137875
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.099662902730813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3071 %
|
||
|
||
Double Excitation Contribution : 3.6929 %
|
||
|
||
||T1||/||T2|| : 5.1068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.951997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.120284 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056353 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.041077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.196272
|
||
|
||
Printed all double excitations greater than 0.038434
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.253792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6786789289 18.4677930889
|
||
2 1.0844766321 29.5101103023
|
||
3 1.2513719442 34.0515627634
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.308034593348566
|
||
@@ 5 2 -197.902236890145019
|
||
@@ 5 3 -197.735341578019472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1246 % / 0.4721 %
|
||
|
||
||T1||/||T2|| : 12.9061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.979458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.015505 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199402
|
||
|
||
|
||
Printed all double excitations greater than 0.015450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1239 % / 95.9454 %
|
||
|
||
||T1||/||T2|| : 0.2023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.128536 |
|
||
| 3 7 | 1 1 | 24 | | -0.128536 |
|
||
| 5 1 | 1 1 | 1 | | -0.057716 |
|
||
| 5 1 | 1 2 | 7 | | -0.040796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.679235 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.679235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.039652
|
||
|
||
|
||
Printed all double excitations greater than 0.196030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 0.6172 %
|
||
|
||
||T1||/||T2|| : 11.0385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.667971 |
|
||
| 3 7 | 1 1 | 24 | | 0.667971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.022604 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.022604 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.032533 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.032533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
|
||
Printed all single excitations greater than 0.199184
|
||
|
||
|
||
Printed all double excitations greater than 0.018045
|
||
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= 1.251372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.678680 18.467832
|
||
2 1.084518 29.511234
|
||
3 1.251371 34.051540
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.735342396468212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1246 % / 0.4721 %
|
||
|
||
||T1||/||T2|| : 12.9062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.979458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.015505 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199402
|
||
|
||
|
||
Printed all double excitations greater than 0.015450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1239 % / 95.9436 %
|
||
|
||
||T1||/||T2|| : 0.2023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.128570 |
|
||
| 3 7 | 1 1 | 24 | | -0.128570 |
|
||
| 5 1 | 1 1 | 1 | | -0.057721 |
|
||
| 5 1 | 1 2 | 7 | | -0.040794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.679228 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.679228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.039661
|
||
|
||
|
||
Printed all double excitations greater than 0.196028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 0.6173 %
|
||
|
||
||T1||/||T2|| : 11.0377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.667971 |
|
||
| 3 7 | 1 1 | 24 | | 0.667971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.022604 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.022604 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.032542 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.032542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
|
||
Printed all single excitations greater than 0.199184
|
||
|
||
|
||
Printed all double excitations greater than 0.018046
|
||
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= 1.084518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.678816 18.471535
|
||
2 1.087310 29.587220
|
||
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= 1.087310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.678815 18.471493
|
||
2 1.087267 29.586032
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.899446801840384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1245 % / 0.4713 %
|
||
|
||
||T1||/||T2|| : 12.9175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.979472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.015489 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199403
|
||
|
||
|
||
Printed all double excitations greater than 0.015437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1239 % / 95.8202 %
|
||
|
||
||T1||/||T2|| : 0.2056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.130833 |
|
||
| 3 7 | 1 1 | 24 | | -0.130833 |
|
||
| 5 1 | 1 1 | 1 | | -0.058347 |
|
||
| 5 1 | 1 2 | 7 | | -0.040654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.678788 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.678788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.040278
|
||
|
||
|
||
Printed all double excitations greater than 0.195902
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.678815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.679111 18.479559
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.679111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.679111 18.479555
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.307602353841816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1241 % / 0.4692 %
|
||
|
||
||T1||/||T2|| : 12.9436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.979513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.015446 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199406
|
||
|
||
|
||
Printed all double excitations greater than 0.015406
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.457458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7338415380 19.9688440401
|
||
2 1.2949239763 35.2366738416
|
||
3 1.4518860119 39.5078280998
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.252871984213357
|
||
@@ 6 2 -197.691789545933005
|
||
@@ 6 3 -197.534827510291933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9686 %
|
||
|
||
Double Excitation Contribution : 8.0314 %
|
||
|
||
||T1||/||T2|| : 3.3840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.947534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.083074 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.209305 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.061913 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.071064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.191801
|
||
|
||
Printed all double excitations greater than 0.056679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5495 %
|
||
|
||
Double Excitation Contribution : 95.4505 %
|
||
|
||
||T1||/||T2|| : 0.2183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.043127 |
|
||
| 1 6 | 2 1 | 15 | | 0.053684 |
|
||
| 5 2 | 1 1 | 5 | | 0.190262 |
|
||
| 5 2 | 2 1 | 6 | | -0.051881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.936514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.042659
|
||
|
||
Printed all double excitations greater than 0.195398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0245 %
|
||
|
||
Double Excitation Contribution : 6.9755 %
|
||
|
||
||T1||/||T2|| : 3.6518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.887207 |
|
||
| 1 6 | 2 1 | 15 | | -0.248281 |
|
||
| 5 2 | 2 1 | 6 | | 0.283773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.062542 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.105969 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.119426 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.062092 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.059799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.192898
|
||
|
||
Printed all double excitations greater than 0.052822
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.451886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.733845 19.968929
|
||
2 1.295060 35.240367
|
||
3 1.451890 39.507929
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.534823806962663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9708 %
|
||
|
||
Double Excitation Contribution : 8.0292 %
|
||
|
||
||T1||/||T2|| : 3.3845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.947546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.083073 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.209253 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.061909 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.071070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.191803
|
||
|
||
Printed all double excitations greater than 0.056672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5498 %
|
||
|
||
Double Excitation Contribution : 95.4502 %
|
||
|
||
||T1||/||T2|| : 0.2183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.043182 |
|
||
| 1 6 | 2 1 | 15 | | 0.053700 |
|
||
| 5 2 | 1 1 | 5 | | 0.190248 |
|
||
| 5 2 | 2 1 | 6 | | -0.051897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.936513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.042660
|
||
|
||
Printed all double excitations greater than 0.195397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0238 %
|
||
|
||
Double Excitation Contribution : 6.9762 %
|
||
|
||
||T1||/||T2|| : 3.6516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.887205 |
|
||
| 1 6 | 2 1 | 15 | | -0.248278 |
|
||
| 5 2 | 2 1 | 6 | | 0.283770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.062594 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.105961 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.119431 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.062097 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.059799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.192898
|
||
|
||
Printed all double excitations greater than 0.052825
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.295060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.733960 19.972063
|
||
2 1.298714 35.339815
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.298714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.733958 19.972009
|
||
2 1.298631 35.337551
|
||
|
||
Converged root to diff. 0.000083 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.688082385994221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0415 %
|
||
|
||
Double Excitation Contribution : 7.9585 %
|
||
|
||
||T1||/||T2|| : 3.4008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.947932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082956 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.207866 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.061683 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.070901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.191877
|
||
|
||
Printed all double excitations greater than 0.056421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.3376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5589 %
|
||
|
||
Double Excitation Contribution : 95.4411 %
|
||
|
||
||T1||/||T2|| : 0.2186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.044585 |
|
||
| 1 6 | 2 1 | 15 | | 0.054226 |
|
||
| 5 2 | 1 1 | 5 | | 0.189628 |
|
||
| 5 2 | 2 1 | 6 | | -0.053080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.936133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.042703
|
||
|
||
Printed all double excitations greater than 0.195388
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.733958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.734340 19.982411
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.734340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.734340 19.982405
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.252373620677702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2586 %
|
||
|
||
Double Excitation Contribution : 7.7414 %
|
||
|
||
||T1||/||T2|| : 3.4522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.949118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082577 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.203540 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.061011 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.070414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.192103
|
||
|
||
Printed all double excitations greater than 0.055647
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.417259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6869057022 18.6916549797
|
||
2 1.2236795046 33.2980131482
|
||
3 1.4142489067 38.4836703681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.299807819985205
|
||
@@ 6 2 -197.763034017674499
|
||
@@ 6 3 -197.572464615548654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1682 % / 1.3771 %
|
||
|
||
||T1||/||T2|| : 7.9819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.978090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.081259 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029549 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034398 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198449
|
||
|
||
|
||
Printed all double excitations greater than 0.024862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3687 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4651 % / 89.1662 %
|
||
|
||
||T1||/||T2|| : 0.3215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.061735 |
|
||
| 1 6 | 2 1 | 15 | | 0.131997 |
|
||
| 5 2 | 1 1 | 5 | | 0.250142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.911364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.061217
|
||
|
||
|
||
Printed all double excitations greater than 0.190401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2181 % / 1.0734 %
|
||
|
||
||T1||/||T2|| : 8.7423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.905065 |
|
||
| 5 2 | 2 1 | 6 | | 0.389231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.048097 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033781 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025447 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.027700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022729
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.414249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686904 18.691621
|
||
2 1.223756 33.300097
|
||
3 1.414248 38.483641
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.572465687215413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1683 % / 1.3769 %
|
||
|
||
||T1||/||T2|| : 7.9823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.978091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.081247 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029548 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034399 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198449
|
||
|
||
|
||
Printed all double excitations greater than 0.024861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3693 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4651 % / 89.1656 %
|
||
|
||
||T1||/||T2|| : 0.3215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.061781 |
|
||
| 1 6 | 2 1 | 15 | | 0.131994 |
|
||
| 5 2 | 1 1 | 5 | | 0.250142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.911360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.061219
|
||
|
||
|
||
Printed all double excitations greater than 0.190400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2181 % / 1.0734 %
|
||
|
||
||T1||/||T2|| : 8.7423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.905065 |
|
||
| 5 2 | 2 1 | 6 | | 0.389232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.048095 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033781 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025447 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.027700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022729
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.223756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686980 18.693688
|
||
2 1.228484 33.428742
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.228484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686981 18.693712
|
||
2 1.228372 33.425711
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.228372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686981 18.693711
|
||
2 1.228375 33.425782
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.758338616489198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1679 % / 1.3615 %
|
||
|
||
||T1||/||T2|| : 8.0241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.978200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.080467 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029418 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034304 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198465
|
||
|
||
|
||
Printed all double excitations greater than 0.024734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4228 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4702 % / 89.1070 %
|
||
|
||
||T1||/||T2|| : 0.3225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.064810 |
|
||
| 1 6 | 2 1 | 15 | | 0.133726 |
|
||
| 5 2 | 1 1 | 5 | | 0.248964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.910625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.061393
|
||
|
||
|
||
Printed all double excitations greater than 0.190344
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.686981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.687186 18.699274
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.687186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.687186 18.699277
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.299527699510833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1673 % / 1.3247 %
|
||
|
||
||T1||/||T2|| : 8.1254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.978464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.078592 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029117 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034045 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
|
||
Printed all double excitations greater than 0.024430
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.457458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7338415380 19.9688440401
|
||
2 1.2949239763 35.2366738416
|
||
3 1.4518860119 39.5078280998
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.252871984213357
|
||
@@ 7 2 -197.691789545933005
|
||
@@ 7 3 -197.534827510291933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9686 %
|
||
|
||
Double Excitation Contribution : 8.0314 %
|
||
|
||
||T1||/||T2|| : 3.3840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.947534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.083074 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.209305 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.061913 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.071064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.191801
|
||
|
||
Printed all double excitations greater than 0.056679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5495 %
|
||
|
||
Double Excitation Contribution : 95.4505 %
|
||
|
||
||T1||/||T2|| : 0.2183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.043127 |
|
||
| 1 7 | 2 1 | 16 | | 0.053684 |
|
||
| 5 3 | 1 1 | 6 | | 0.190262 |
|
||
| 5 3 | 2 1 | 7 | | -0.051881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.936514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.042659
|
||
|
||
Printed all double excitations greater than 0.195398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0245 %
|
||
|
||
Double Excitation Contribution : 6.9755 %
|
||
|
||
||T1||/||T2|| : 3.6518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.887207 |
|
||
| 1 7 | 2 1 | 16 | | -0.248281 |
|
||
| 5 3 | 2 1 | 7 | | 0.283773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.062542 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.105969 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.119426 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.062092 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.059799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.192898
|
||
|
||
Printed all double excitations greater than 0.052822
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.451886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.733845 19.968929
|
||
2 1.295060 35.240367
|
||
3 1.451890 39.507929
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.534823806962663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9708 %
|
||
|
||
Double Excitation Contribution : 8.0292 %
|
||
|
||
||T1||/||T2|| : 3.3845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.947546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.083073 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.209253 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.061909 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.071070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.191803
|
||
|
||
Printed all double excitations greater than 0.056672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5498 %
|
||
|
||
Double Excitation Contribution : 95.4502 %
|
||
|
||
||T1||/||T2|| : 0.2183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.043182 |
|
||
| 1 7 | 2 1 | 16 | | 0.053700 |
|
||
| 5 3 | 1 1 | 6 | | 0.190248 |
|
||
| 5 3 | 2 1 | 7 | | -0.051897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.936513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.042660
|
||
|
||
Printed all double excitations greater than 0.195397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0238 %
|
||
|
||
Double Excitation Contribution : 6.9762 %
|
||
|
||
||T1||/||T2|| : 3.6516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.887205 |
|
||
| 1 7 | 2 1 | 16 | | -0.248278 |
|
||
| 5 3 | 2 1 | 7 | | 0.283770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.062594 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.105961 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.119431 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.062097 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.059799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.192898
|
||
|
||
Printed all double excitations greater than 0.052825
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.295060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.733960 19.972063
|
||
2 1.298714 35.339815
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.298714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.733958 19.972009
|
||
2 1.298631 35.337551
|
||
|
||
Converged root to diff. 0.000083 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.688082385994221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0415 %
|
||
|
||
Double Excitation Contribution : 7.9585 %
|
||
|
||
||T1||/||T2|| : 3.4008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.947932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082956 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.207866 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.061683 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.070901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.191877
|
||
|
||
Printed all double excitations greater than 0.056421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.3376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5589 %
|
||
|
||
Double Excitation Contribution : 95.4411 %
|
||
|
||
||T1||/||T2|| : 0.2186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.044585 |
|
||
| 1 7 | 2 1 | 16 | | 0.054226 |
|
||
| 5 3 | 1 1 | 6 | | 0.189628 |
|
||
| 5 3 | 2 1 | 7 | | -0.053080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.936133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.042703
|
||
|
||
Printed all double excitations greater than 0.195388
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.733958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.734340 19.982411
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.734340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.734340 19.982405
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.252373620677702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2586 %
|
||
|
||
Double Excitation Contribution : 7.7414 %
|
||
|
||
||T1||/||T2|| : 3.4522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.949118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082577 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.203540 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.061011 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.070414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.192103
|
||
|
||
Printed all double excitations greater than 0.055647
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.417259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6869057022 18.6916549797
|
||
2 1.2236795046 33.2980131482
|
||
3 1.4142489067 38.4836703681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.299807819985205
|
||
@@ 7 2 -197.763034017674471
|
||
@@ 7 3 -197.572464615548654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1682 % / 1.3771 %
|
||
|
||
||T1||/||T2|| : 7.9819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.978090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.081259 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029549 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034398 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198449
|
||
|
||
|
||
Printed all double excitations greater than 0.024862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3687 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4651 % / 89.1662 %
|
||
|
||
||T1||/||T2|| : 0.3215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.061735 |
|
||
| 1 7 | 2 1 | 16 | | 0.131997 |
|
||
| 5 3 | 1 1 | 6 | | 0.250142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.911364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.061217
|
||
|
||
|
||
Printed all double excitations greater than 0.190401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2181 % / 1.0734 %
|
||
|
||
||T1||/||T2|| : 8.7423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.905065 |
|
||
| 5 3 | 2 1 | 7 | | 0.389231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.048097 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033781 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025447 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.027700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022729
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.414249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686904 18.691621
|
||
2 1.223756 33.300097
|
||
3 1.414248 38.483641
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.572465687215413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1683 % / 1.3769 %
|
||
|
||
||T1||/||T2|| : 7.9823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.978091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.081247 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029548 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034399 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198449
|
||
|
||
|
||
Printed all double excitations greater than 0.024861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3693 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4651 % / 89.1656 %
|
||
|
||
||T1||/||T2|| : 0.3215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.061781 |
|
||
| 1 7 | 2 1 | 16 | | 0.131994 |
|
||
| 5 3 | 1 1 | 6 | | 0.250142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.911360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.061219
|
||
|
||
|
||
Printed all double excitations greater than 0.190400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2181 % / 1.0734 %
|
||
|
||
||T1||/||T2|| : 8.7423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.905065 |
|
||
| 5 3 | 2 1 | 7 | | 0.389232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.048095 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033781 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025447 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.027700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022729
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.223756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686980 18.693688
|
||
2 1.228484 33.428742
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.228484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686981 18.693712
|
||
2 1.228372 33.425711
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.228372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686981 18.693711
|
||
2 1.228375 33.425782
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.758338616489198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1679 % / 1.3615 %
|
||
|
||
||T1||/||T2|| : 8.0241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.978200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.080467 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029418 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034304 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198465
|
||
|
||
|
||
Printed all double excitations greater than 0.024734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4228 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4702 % / 89.1070 %
|
||
|
||
||T1||/||T2|| : 0.3225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.064810 |
|
||
| 1 7 | 2 1 | 16 | | 0.133726 |
|
||
| 5 3 | 1 1 | 6 | | 0.248964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.910625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.061393
|
||
|
||
|
||
Printed all double excitations greater than 0.190344
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.686981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.687186 18.699274
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.687186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.687186 18.699277
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.299527699510833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1673 % / 1.3247 %
|
||
|
||
||T1||/||T2|| : 8.1254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.978464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.078592 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029117 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034045 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
|
||
Printed all double excitations greater than 0.024430
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.363721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0721401465 29.1744174526
|
||
2 1.3563975070 36.9094537033
|
||
3 1.3588209518 36.9753989920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.914573375751559
|
||
@@ 8 2 -197.630316015266516
|
||
@@ 8 3 -197.627892570423512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4267 %
|
||
|
||
Double Excitation Contribution : 99.5733 %
|
||
|
||
||T1||/||T2|| : 0.0655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.043204 |
|
||
| 3 6 | 1 1 | 8 | | -0.043204 |
|
||
| 6 3 | 1 1 | 5 | | -0.013660 |
|
||
| 7 2 | 1 1 | 3 | | 0.013660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.692163 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.692163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.013065
|
||
|
||
Printed all double excitations greater than 0.199573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.8543 %
|
||
|
||
Double Excitation Contribution : 18.1457 %
|
||
|
||
||T1||/||T2|| : 2.1239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.634275 |
|
||
| 3 6 | 1 1 | 8 | | 0.634275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.271144 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.271144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.180947
|
||
|
||
Printed all double excitations greater than 0.085196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1270 %
|
||
|
||
Double Excitation Contribution : 2.8730 %
|
||
|
||
||T1||/||T2|| : 5.8144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.690460 |
|
||
| 3 6 | 1 1 | 8 | | 0.690460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.037593 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.048108 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.048108 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.037593 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.041591 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.041591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.197106
|
||
|
||
Printed all double excitations greater than 0.033900
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.358821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.072230 29.176869
|
||
2 1.356436 36.910499
|
||
3 1.358819 36.975344
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.627894575345834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4270 %
|
||
|
||
Double Excitation Contribution : 99.5730 %
|
||
|
||
||T1||/||T2|| : 0.0655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.043221 |
|
||
| 3 6 | 1 1 | 8 | | -0.043221 |
|
||
| 6 3 | 1 1 | 5 | | -0.013658 |
|
||
| 7 2 | 1 1 | 3 | | 0.013658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.692162 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.692162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.013069
|
||
|
||
Printed all double excitations greater than 0.199573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.9726 %
|
||
|
||
Double Excitation Contribution : 18.0274 %
|
||
|
||
||T1||/||T2|| : 2.1324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.634735 |
|
||
| 3 6 | 1 1 | 8 | | 0.634735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.270079 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.270079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.181077
|
||
|
||
Printed all double excitations greater than 0.084917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1268 %
|
||
|
||
Double Excitation Contribution : 2.8732 %
|
||
|
||
||T1||/||T2|| : 5.8142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.690459 |
|
||
| 3 6 | 1 1 | 8 | | 0.690459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.037593 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.048108 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.048108 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.037593 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.041605 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.041605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.197106
|
||
|
||
Printed all double excitations greater than 0.033901
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.356436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.072274 29.178061
|
||
2 1.356452 36.910943
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.630261302764893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4270 %
|
||
|
||
Double Excitation Contribution : 99.5730 %
|
||
|
||
||T1||/||T2|| : 0.0655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.043221 |
|
||
| 3 6 | 1 1 | 8 | | -0.043221 |
|
||
| 6 3 | 1 1 | 5 | | -0.013658 |
|
||
| 7 2 | 1 1 | 3 | | 0.013658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.692162 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.692162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.013069
|
||
|
||
Printed all double excitations greater than 0.199573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.9726 %
|
||
|
||
Double Excitation Contribution : 18.0274 %
|
||
|
||
||T1||/||T2|| : 2.1324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.634735 |
|
||
| 3 6 | 1 1 | 8 | | 0.634735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.270079 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.270079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.181077
|
||
|
||
Printed all double excitations greater than 0.084917
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.072274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.077232 29.312972
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.077232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.077150 29.310733
|
||
|
||
Converged root to diff. 0.000082 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.909563860281736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4436 %
|
||
|
||
Double Excitation Contribution : 99.5564 %
|
||
|
||
||T1||/||T2|| : 0.0668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.044147 |
|
||
| 3 6 | 1 1 | 8 | | -0.044147 |
|
||
| 6 3 | 1 1 | 5 | | -0.013724 |
|
||
| 7 2 | 1 1 | 3 | | 0.013724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.692107 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.692107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.013321
|
||
|
||
Printed all double excitations greater than 0.199556
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.354241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0782839279 29.3415982487
|
||
2 1.2996718651 35.3658704674
|
||
3 1.3167294383 35.8300306466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.908429594356562
|
||
@@ 8 2 -197.687041657150360
|
||
@@ 8 3 -197.669984083907934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1260 % / 97.8375 %
|
||
|
||
||T1||/||T2|| : 0.1442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.096303 |
|
||
| 3 6 | 1 1 | 8 | | -0.096303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.686105 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.686105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.028541
|
||
|
||
|
||
Printed all double excitations greater than 0.197953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.3659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2026 % / 65.6981 %
|
||
|
||
||T1||/||T2|| : 0.7193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.403297 |
|
||
| 3 6 | 1 1 | 8 | | -0.403297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.558445 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.558445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.116789
|
||
|
||
|
||
Printed all double excitations greater than 0.162359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2392 % / 0.6788 %
|
||
|
||
||T1||/||T2|| : 10.3893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.691555 |
|
||
| 3 6 | 1 1 | 8 | | 0.691555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.023096 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.023096 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.020638 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.023166 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.020638 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.023166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019162
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.316729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.078959 29.359971
|
||
2 1.301355 35.411681
|
||
3 1.316737 35.830226
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.669976903760045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1260 % / 97.8258 %
|
||
|
||
||T1||/||T2|| : 0.1446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.096609 |
|
||
| 3 6 | 1 1 | 8 | | -0.096609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.686063 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.686063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.028623
|
||
|
||
|
||
Printed all double excitations greater than 0.197941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.5769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2051 % / 64.2179 %
|
||
|
||
||T1||/||T2|| : 0.7431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.412165 |
|
||
| 3 6 | 1 1 | 8 | | -0.412165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.551961 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.551961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.119293
|
||
|
||
|
||
Printed all double excitations greater than 0.160528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2388 % / 0.6788 %
|
||
|
||
||T1||/||T2|| : 10.3908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.691563 |
|
||
| 3 6 | 1 1 | 8 | | 0.691563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.023078 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.023078 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.020622 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.023229 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.020622 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.023229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019159
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.301355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.079231 29.367356
|
||
2 1.302032 35.430089
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.302032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.079219 29.367036
|
||
2 1.302011 35.429534
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.684702061979607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0504 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1259 % / 97.8237 %
|
||
|
||
||T1||/||T2|| : 0.1447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.096660 |
|
||
| 3 6 | 1 1 | 8 | | -0.096660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.686056 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.686056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.028638
|
||
|
||
|
||
Printed all double excitations greater than 0.197939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.1933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2063 % / 63.6004 %
|
||
|
||
||T1||/||T2|| : 0.7531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.415811 |
|
||
| 3 6 | 1 1 | 8 | | -0.415811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.549235 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.549235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.120322
|
||
|
||
|
||
Printed all double excitations greater than 0.159758
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.079219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.083028 29.470703
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.083028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.082967 29.469037
|
||
|
||
Converged root to diff. 0.000061 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.903746313018246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1259 % / 97.7518 %
|
||
|
||
||T1||/||T2|| : 0.1473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.098509 |
|
||
| 3 6 | 1 1 | 8 | | -0.098509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.685807 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.029136
|
||
|
||
|
||
Printed all double excitations greater than 0.197866
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6079666013
|
||
Total MP2 energy: -198.9733918592
|
||
Total CC2 energy: -198.9751428663
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.2469663 | 33.93168 | 273677.457 | 95.83 |
|
||
| ^1Ag | 2 | 1.5212174 | 41.39443 | 333868.618 | 98.08 |
|
||
| ^1Ag | 3 | 1.6117692 | 43.85847 | 353742.458 | 95.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.1508217 | 31.31545 | 252576.175 | 99.15 |
|
||
| ^3Ag | 2 | 1.3921910 | 37.88345 | 305550.614 | 99.68 |
|
||
| ^3Ag | 3 | 1.4612215 | 39.76186 | 320701.051 | 99.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4428798 | 12.05137 | 97200.884 | 97.75 |
|
||
| ^1B3u | 2 | 1.2958246 | 35.26118 | 284400.616 | 96.48 |
|
||
| ^1B3u | 3 | 1.7126630 | 46.60393 | 375886.083 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3764879 | 10.24476 | 82629.533 | 99.29 |
|
||
| ^3B3u | 2 | 1.2681738 | 34.50876 | 278331.976 | 98.86 |
|
||
| ^3B3u | 3 | 1.6858575 | 45.87452 | 370002.957 | 99.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4428798 | 12.05137 | 97200.884 | 97.75 |
|
||
| ^1B2u | 2 | 1.2958246 | 35.26118 | 284400.616 | 96.48 |
|
||
| ^1B2u | 3 | 1.7126630 | 46.60393 | 375886.083 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3764879 | 10.24476 | 82629.533 | 99.29 |
|
||
| ^3B2u | 2 | 1.2681738 | 34.50876 | 278331.976 | 98.86 |
|
||
| ^3B2u | 3 | 1.6858575 | 45.87452 | 370002.957 | 99.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.5097370 | 41.08203 | 331348.976 | 98.26 |
|
||
| ^1B1g | 2 | 1.5212182 | 41.39445 | 333868.811 | 97.82 |
|
||
| ^1B1g | 3 | 1.6848490 | 45.84707 | 369781.608 | 95.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.4612217 | 39.76187 | 320701.093 | 99.54 |
|
||
| ^3B1g | 2 | 1.5102699 | 41.09654 | 331465.934 | 99.28 |
|
||
| ^3B1g | 3 | 1.6662164 | 45.34006 | 365692.233 | 97.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8941943 | 24.33227 | 196252.966 | 97.55 |
|
||
| ^1B1u | 2 | 1.3646037 | 37.13276 | 299495.895 | 97.74 |
|
||
| ^1B1u | 3 | 1.4683684 | 39.95634 | 322269.613 | 96.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6858674 | 18.66340 | 150530.492 | 99.53 |
|
||
| ^3B1u | 2 | 1.2523629 | 34.07853 | 274861.882 | 99.45 |
|
||
| ^3B1u | 3 | 1.3166641 | 35.82825 | 288974.367 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7490124 | 20.38167 | 164389.227 | 96.71 |
|
||
| ^1B2g | 2 | 1.4663821 | 39.90229 | 321833.666 | 97.64 |
|
||
| ^1B2g | 3 | 1.5289687 | 41.60536 | 335569.842 | 97.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6939195 | 18.88251 | 152297.719 | 99.11 |
|
||
| ^3B2g | 2 | 1.4259501 | 38.80208 | 312959.867 | 99.34 |
|
||
| ^3B2g | 3 | 1.5008973 | 40.84149 | 329408.872 | 99.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7490124 | 20.38167 | 164389.227 | 96.71 |
|
||
| ^1B3g | 2 | 1.4663821 | 39.90229 | 321833.666 | 97.64 |
|
||
| ^1B3g | 3 | 1.5289687 | 41.60536 | 335569.842 | 97.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6939195 | 18.88251 | 152297.719 | 99.11 |
|
||
| ^3B3g | 2 | 1.4259501 | 38.80208 | 312959.867 | 99.34 |
|
||
| ^3B3g | 3 | 1.5008973 | 40.84149 | 329408.872 | 99.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.3575405 | 36.94055 | 297945.688 | 97.87 |
|
||
| ^1Au | 2 | 1.3646039 | 37.13276 | 299495.931 | 97.74 |
|
||
| ^1Au | 3 | 1.8371471 | 49.99131 | 403207.172 | 95.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.3166645 | 35.82826 | 288974.448 | 99.27 |
|
||
| ^3Au | 2 | 1.3581279 | 36.95654 | 298074.615 | 99.13 |
|
||
| ^3Au | 3 | 1.8144260 | 49.37304 | 398220.470 | 98.22 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.7281766076
|
||
2 ^1Ag -197.4539254996
|
||
3 ^1Ag -197.3633736207
|
||
1 ^3Ag -197.8243211273
|
||
2 ^3Ag -197.5829518197
|
||
3 ^3Ag -197.5139213495
|
||
1 ^1B3u -198.5322630500
|
||
2 ^1B3u -197.6793183037
|
||
3 ^1B3u -197.2624798412
|
||
1 ^3B3u -198.5986550084
|
||
2 ^3B3u -197.7069690618
|
||
3 ^3B3u -197.2892853352
|
||
1 ^1B2u -198.5322630500
|
||
2 ^1B2u -197.6793183037
|
||
3 ^1B2u -197.2624798412
|
||
1 ^3B2u -198.5986550084
|
||
2 ^3B2u -197.7069690618
|
||
3 ^3B2u -197.2892853352
|
||
1 ^1B1g -197.4654058342
|
||
2 ^1B1g -197.4539246172
|
||
3 ^1B1g -197.2902938730
|
||
1 ^3B1g -197.5139211591
|
||
2 ^3B1g -197.4648729314
|
||
3 ^3B1g -197.3089264395
|
||
1 ^1B1u -198.0809485519
|
||
2 ^1B1u -197.6105391496
|
||
3 ^1B1u -197.5067744553
|
||
1 ^3B1u -198.2892754732
|
||
2 ^3B1u -197.7227799713
|
||
3 ^3B1u -197.6584787580
|
||
1 ^1B2g -198.2261304273
|
||
2 ^1B2g -197.5087607758
|
||
3 ^1B2g -197.4461741521
|
||
1 ^3B2g -198.2812233925
|
||
2 ^3B2g -197.5491927793
|
||
3 ^3B2g -197.4742455947
|
||
1 ^1B3g -198.2261304273
|
||
2 ^1B3g -197.5087607758
|
||
3 ^1B3g -197.4461741521
|
||
1 ^3B3g -198.2812233925
|
||
2 ^3B3g -197.5491927793
|
||
3 ^3B3g -197.4742455947
|
||
1 ^1Au -197.6176024133
|
||
2 ^1Au -197.6105389869
|
||
3 ^1Au -197.1379957974
|
||
1 ^3Au -197.6584783896
|
||
2 ^3Au -197.6170149797
|
||
3 ^3Au -197.1607168824
|
||
|
||
|
||
Total SCF energy: -198.6079666013
|
||
Total RSTAR energy: -198.9751428663
|
||
Total CCSD energy: -198.9817764259
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0193945 | 27.73914 | 223731.234 | 0.56 |
|
||
| ^1Ag | 2 | 1.0273496 | 27.95561 | 225477.181 | 9.82 |
|
||
| ^1Ag | 3 | 1.2330154 | 33.55206 | 270615.600 | 90.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.1410639 | 31.04993 | 250434.576 | 98.89 |
|
||
| ^3Ag | 2 | 1.3867552 | 37.73553 | 304357.588 | 99.62 |
|
||
| ^3Ag | 3 | 1.4577132 | 39.66639 | 319931.072 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4413906 | 12.01085 | 96874.039 | 97.09 |
|
||
| ^1B3u | 2 | 1.2900317 | 35.10355 | 283129.238 | 94.75 |
|
||
| ^1B3u | 3 | 1.6449592 | 44.76162 | 361026.811 | 7.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3737487 | 10.17022 | 82028.356 | 99.17 |
|
||
| ^3B3u | 2 | 1.2619308 | 34.33888 | 276961.788 | 98.54 |
|
||
| ^3B3u | 3 | 1.6100315 | 43.81119 | 353361.077 | 24.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4413906 | 12.01085 | 96874.039 | 97.09 |
|
||
| ^1B2u | 2 | 1.2900317 | 35.10355 | 283129.238 | 94.75 |
|
||
| ^1B2u | 3 | 1.6449592 | 44.76162 | 361026.811 | 7.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3737487 | 10.17022 | 82028.356 | 99.17 |
|
||
| ^3B2u | 2 | 1.2619308 | 34.33888 | 276961.788 | 98.54 |
|
||
| ^3B2u | 3 | 1.6100315 | 43.81119 | 353361.077 | 24.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0193966 | 27.73919 | 223731.698 | 0.29 |
|
||
| ^1B1g | 2 | 1.5079953 | 41.03464 | 330966.712 | 98.08 |
|
||
| ^1B1g | 3 | 1.5207829 | 41.38261 | 333773.271 | 97.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9906835 | 26.95787 | 217429.902 | 1.13 |
|
||
| ^3B1g | 2 | 1.4577141 | 39.66642 | 319931.265 | 99.51 |
|
||
| ^3B1g | 3 | 1.5073380 | 41.01675 | 330822.443 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8914521 | 24.25765 | 195651.124 | 96.67 |
|
||
| ^1B1u | 2 | 1.3637213 | 37.10875 | 299302.233 | 96.91 |
|
||
| ^1B1u | 3 | 1.4621297 | 39.78657 | 320900.369 | 89.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6800251 | 18.50442 | 149248.262 | 99.44 |
|
||
| ^3B1u | 2 | 1.1864032 | 32.28367 | 260385.406 | 19.63 |
|
||
| ^3B1u | 3 | 1.2537916 | 34.11740 | 275175.439 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7369052 | 20.05221 | 161731.991 | 93.90 |
|
||
| ^1B2g | 2 | 1.4158990 | 38.52857 | 310753.899 | 9.93 |
|
||
| ^1B2g | 3 | 1.4574577 | 39.65944 | 319874.994 | 88.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6880883 | 18.72383 | 151017.922 | 98.78 |
|
||
| ^3B2g | 2 | 1.3513250 | 36.77142 | 296581.547 | 16.43 |
|
||
| ^3B2g | 3 | 1.4172587 | 38.56557 | 311052.332 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7369052 | 20.05221 | 161731.991 | 93.90 |
|
||
| ^1B3g | 2 | 1.4158990 | 38.52857 | 310753.899 | 9.93 |
|
||
| ^1B3g | 3 | 1.4574577 | 39.65944 | 319874.994 | 88.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6880883 | 18.72383 | 151017.922 | 98.78 |
|
||
| ^3B3g | 2 | 1.3513250 | 36.77142 | 296581.547 | 16.43 |
|
||
| ^3B3g | 3 | 1.4172587 | 38.56557 | 311052.332 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.1791389 | 32.08600 | 258791.068 | 1.03 |
|
||
| ^1Au | 2 | 1.3596983 | 36.99927 | 298419.287 | 96.96 |
|
||
| ^1Au | 3 | 1.3637213 | 37.10875 | 299302.233 | 96.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.1842036 | 32.22382 | 259902.647 | 5.93 |
|
||
| ^3Au | 2 | 1.3181020 | 35.86738 | 289289.943 | 98.97 |
|
||
| ^3Au | 3 | 1.3542406 | 36.85076 | 297221.456 | 98.75 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.9623819084
|
||
2 ^1Ag -197.9544267876
|
||
3 ^1Ag -197.7487610146
|
||
1 ^3Ag -197.8407125275
|
||
2 ^3Ag -197.5950212032
|
||
3 ^3Ag -197.5240631920
|
||
1 ^1B3u -198.5403858233
|
||
2 ^1B3u -197.6917446873
|
||
3 ^1B3u -197.3368172258
|
||
1 ^3B3u -198.6080277327
|
||
2 ^3B3u -197.7198456567
|
||
3 ^3B3u -197.3717448808
|
||
1 ^1B2u -198.5403858233
|
||
2 ^1B2u -197.6917446873
|
||
3 ^1B2u -197.3368172258
|
||
1 ^3B2u -198.6080277327
|
||
2 ^3B2u -197.7198456567
|
||
3 ^3B2u -197.3717448808
|
||
1 ^1B1g -197.9623797933
|
||
2 ^1B1g -197.4737811162
|
||
3 ^1B1g -197.4609934892
|
||
1 ^3B1g -197.9910928892
|
||
2 ^3B1g -197.5240623118
|
||
3 ^3B1g -197.4744384530
|
||
1 ^1B1u -198.0903243046
|
||
2 ^1B1u -197.6180550961
|
||
3 ^1B1u -197.5196467493
|
||
1 ^3B1u -198.3017513031
|
||
2 ^3B1u -197.7953732104
|
||
3 ^3B1u -197.7279848611
|
||
1 ^1B2g -198.2448712491
|
||
2 ^1B2g -197.5658774663
|
||
3 ^1B2g -197.5243187028
|
||
1 ^3B2g -198.2936881374
|
||
2 ^3B2g -197.6304514558
|
||
3 ^3B2g -197.5645177092
|
||
1 ^1B3g -198.2448712491
|
||
2 ^1B3g -197.5658774663
|
||
3 ^1B3g -197.5243187028
|
||
1 ^3B3g -198.2936881374
|
||
2 ^3B3g -197.6304514558
|
||
3 ^3B3g -197.5645177092
|
||
1 ^1Au -197.8026375509
|
||
2 ^1Au -197.6220780943
|
||
3 ^1Au -197.6180550958
|
||
1 ^3Au -197.7975728219
|
||
2 ^3Au -197.6636744486
|
||
3 ^3Au -197.6275358144
|
||
|
||
|
||
Total SCF energy: -198.6079666013
|
||
Total RSTAR energy: -198.9817764259
|
||
Total CC3 energy: -198.9867135222
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8945848 | 24.34289 | 196338.673 | 0.35 |
|
||
| ^1Ag | 2 | 0.9130937 | 24.84654 | 200400.903 | 4.48 |
|
||
| ^1Ag | 3 | 1.2204867 | 33.21113 | 267865.864 | 88.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.1411006 | 31.05093 | 250442.638 | 98.78 |
|
||
| ^3Ag | 2 | 1.3856071 | 37.70429 | 304105.603 | 99.59 |
|
||
| ^3Ag | 3 | 1.4563378 | 39.62897 | 319629.205 | 99.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4412107 | 12.00595 | 96834.545 | 96.80 |
|
||
| ^1B3u | 2 | 1.2900897 | 35.10513 | 283141.956 | 93.55 |
|
||
| ^1B3u | 3 | 1.5283825 | 41.58940 | 335441.187 | 1.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3739634 | 10.17606 | 82075.477 | 99.10 |
|
||
| ^3B3u | 2 | 1.2620658 | 34.34256 | 276991.420 | 98.21 |
|
||
| ^3B3u | 3 | 1.4981366 | 40.76637 | 328802.977 | 5.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4412107 | 12.00595 | 96834.545 | 96.80 |
|
||
| ^1B2u | 2 | 1.2900897 | 35.10513 | 283141.956 | 93.55 |
|
||
| ^1B2u | 3 | 1.5283825 | 41.58940 | 335441.187 | 1.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3739634 | 10.17606 | 82075.477 | 99.10 |
|
||
| ^3B2u | 2 | 1.2620658 | 34.34256 | 276991.420 | 98.21 |
|
||
| ^3B2u | 3 | 1.4981366 | 40.76637 | 328802.977 | 5.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8945844 | 24.34288 | 196338.570 | 0.18 |
|
||
| ^1B1g | 2 | 1.5071072 | 41.01047 | 330771.793 | 97.91 |
|
||
| ^1B1g | 3 | 1.5186066 | 41.32339 | 333295.613 | 95.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8596589 | 23.39251 | 188673.327 | 0.68 |
|
||
| ^3B1g | 2 | 1.4563405 | 39.62904 | 319629.787 | 99.46 |
|
||
| ^3B1g | 3 | 1.5024681 | 40.88424 | 329753.624 | 95.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8870506 | 24.13788 | 194685.106 | 96.31 |
|
||
| ^1B1u | 2 | 1.3564547 | 36.91101 | 297707.387 | 82.04 |
|
||
| ^1B1u | 3 | 1.4055697 | 38.24750 | 308486.881 | 31.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6791112 | 18.47955 | 149047.672 | 99.41 |
|
||
| ^3B1u | 2 | 1.0872667 | 29.58603 | 238627.460 | 4.06 |
|
||
| ^3B1u | 3 | 1.2513711 | 34.05154 | 274644.214 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7343399 | 19.98241 | 161168.978 | 92.26 |
|
||
| ^1B2g | 2 | 1.2986311 | 35.33755 | 285016.587 | 4.56 |
|
||
| ^1B2g | 3 | 1.4518897 | 39.50793 | 318652.957 | 93.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6871858 | 18.69928 | 150819.854 | 98.51 |
|
||
| ^3B2g | 2 | 1.2283749 | 33.42578 | 269597.127 | 9.42 |
|
||
| ^3B2g | 3 | 1.4142478 | 38.48364 | 310391.519 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7343399 | 19.98241 | 161168.978 | 92.26 |
|
||
| ^1B3g | 2 | 1.2986311 | 35.33755 | 285016.587 | 4.56 |
|
||
| ^1B3g | 3 | 1.4518897 | 39.50793 | 318652.957 | 93.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6871858 | 18.69928 | 150819.854 | 98.51 |
|
||
| ^3B3g | 2 | 1.2283749 | 33.42578 | 269597.127 | 9.42 |
|
||
| ^3B3g | 3 | 1.4142478 | 38.48364 | 310391.519 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.0771497 | 29.31073 | 236407.023 | 0.44 |
|
||
| ^1Au | 2 | 1.3564522 | 36.91094 | 297706.848 | 81.97 |
|
||
| ^1Au | 3 | 1.3588189 | 36.97534 | 298226.285 | 97.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.0829672 | 29.46904 | 237683.827 | 2.12 |
|
||
| ^3Au | 2 | 1.3020115 | 35.42953 | 285758.483 | 36.19 |
|
||
| ^3Au | 3 | 1.3167366 | 35.83023 | 288990.281 | 99.08 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.0921286986
|
||
2 ^1Ag -198.0736198169
|
||
3 ^1Ag -197.7662268330
|
||
1 ^3Ag -197.8456128913
|
||
2 ^3Ag -197.6011064310
|
||
3 ^3Ag -197.5303756940
|
||
1 ^1B3u -198.5455028648
|
||
2 ^1B3u -197.6966238362
|
||
3 ^1B3u -197.4583310026
|
||
1 ^3B3u -198.6127501280
|
||
2 ^3B3u -197.7246477376
|
||
3 ^3B3u -197.4885769137
|
||
1 ^1B2u -198.5455028648
|
||
2 ^1B2u -197.6966238362
|
||
3 ^1B2u -197.4583310026
|
||
1 ^3B2u -198.6127501280
|
||
2 ^3B2u -197.7246477376
|
||
3 ^3B2u -197.4885769137
|
||
1 ^1B1g -198.0921291656
|
||
2 ^1B1g -197.4796063261
|
||
3 ^1B1g -197.4681069589
|
||
1 ^3B1g -198.1270545843
|
||
2 ^3B1g -197.5303730418
|
||
3 ^3B1g -197.4842454458
|
||
1 ^1B1u -198.0996629027
|
||
2 ^1B1u -197.6302588464
|
||
3 ^1B1u -197.5811438592
|
||
1 ^3B1u -198.3076023538
|
||
2 ^3B1u -197.8994468018
|
||
3 ^3B1u -197.7353423965
|
||
1 ^1B2g -198.2523736207
|
||
2 ^1B2g -197.6880823860
|
||
3 ^1B2g -197.5348238070
|
||
1 ^3B2g -198.2995276995
|
||
2 ^3B2g -197.7583386165
|
||
3 ^3B2g -197.5724656872
|
||
1 ^1B3g -198.2523736207
|
||
2 ^1B3g -197.6880823860
|
||
3 ^1B3g -197.5348238070
|
||
1 ^3B3g -198.2995276995
|
||
2 ^3B3g -197.7583386165
|
||
3 ^3B3g -197.5724656872
|
||
1 ^1Au -197.9095638603
|
||
2 ^1Au -197.6302613028
|
||
3 ^1Au -197.6278945753
|
||
1 ^3Au -197.9037463130
|
||
2 ^3Au -197.6847020620
|
||
3 ^3Au -197.6699769038
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1362.133 252.808
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:05:39 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 22 minutes 42 seconds
|
||
Total wall time used in DALTON: 4 minutes 13 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:05:39 2019
|
||
Host name : nazare070.cluster
|