15753 lines
626 KiB
Plaintext
15753 lines
626 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
|
||
the code or for the correctness of the results.
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||
|
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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 11:31:25 2019
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Host name : nazare077.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/TZ-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
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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|
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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-pVTZ
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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 1.300
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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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Overall default print level: 0
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Print level for DALTON.STAT: 1
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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-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
|
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|
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.65000000 Isotope 1
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|
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The following elements were found: X Y Z
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
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* Group multiplication table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
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 0.6500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
|
||
|
||
|
||
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: 0.687930 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.687930
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 4.495480 0.000000 1.000000 0.000000
|
||
IC 4.495480 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 112419.36 MHz ( 3.749906 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 62.307692307692 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
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: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.34 seconds
|
||
Total CPU time used in HERMIT: 0.36 seconds
|
||
Total wall time used in HERMIT: 0.10 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
|
||
-26.540400 -2.292514 -0.595222
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.986717
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.986717
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.470129 -1.243635 -0.228500
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.473283
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.473283
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:31:25 2019
|
||
Host name : nazare077.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 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** 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 -195.073722479 7.10D+00 -1.95D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.945412
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -196.334157983 1.89D+00 -1.26D+00 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.934584
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -196.446466453 6.55D-01 -1.12D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.954266
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -196.459323973 8.70D-02 -1.29D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.948526
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -196.459900803 1.61D-02 -5.77D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.949078
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -196.459915728 2.02D-03 -1.49D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.948967
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -196.459915976 3.72D-04 -2.49D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.948979
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -196.459915981 1.44D-05 -4.31D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.948976
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -196.459915981 8.52D-07 -7.84D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -196.459915980662 8.52D-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 -26.45683235 -2.90432312 -1.13231564 0.69987813 0.77170444
|
||
1.76720597 2.53183211 3.35232666 5.25182156 6.68111105
|
||
7.52781268 8.63550743 9.69896187 13.68446702 15.30501970
|
||
22.29823204
|
||
|
||
2 B3u -1.41641023 0.67345826 2.46842760 3.57216466 6.59872789
|
||
7.33122367 8.61246826 10.04379794
|
||
|
||
3 B2u -1.41641023 0.67345826 2.46842760 3.57216466 6.59872789
|
||
7.33122367 8.61246826 10.04379794
|
||
|
||
4 B1g 1.76720597 6.68111105 8.63550743
|
||
|
||
5 B1u -26.43334789 -1.22716646 0.58124590 1.45618029 2.14465963
|
||
2.73047740 3.68054305 4.52417715 8.39816368 8.73713517
|
||
9.43285289 10.04637719 10.71887327 18.52095667 22.55816507
|
||
74.26766348
|
||
|
||
6 B2g -0.26605598 1.01244270 3.30141129 5.00118459 7.93938717
|
||
8.00980599 9.92101272 13.64055315
|
||
|
||
7 B3g -0.26605598 1.01244270 3.30141129 5.00118459 7.93938717
|
||
8.00980599 9.92101272 13.64055315
|
||
|
||
8 Au 2.73047740 8.73713517 10.04637719
|
||
|
||
E(LUMO) : 0.58124590 au (symmetry 5)
|
||
- E(HOMO) : -0.26605598 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.84730188 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.152 0.031
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -196.459915980662
|
||
@ Nuclear repulsion: 62.307692307692
|
||
@ Electronic energy: -258.767608288355
|
||
|
||
@ Final gradient norm: 0.000000852283
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:31:25 2019
|
||
Host name : nazare077.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 0.7019 -0.0530 0.0249 -0.0545 0.0261 0.0000 -0.1433
|
||
2 F :s -0.0098 0.5739 0.3321 0.1151 0.1169 -0.0000 -0.8330
|
||
3 F :s 0.0082 -0.0115 -0.0165 0.4776 0.1301 -0.0000 0.7207
|
||
4 F :s 0.0002 -0.1469 0.1591 -1.8489 0.0200 0.0000 -0.8075
|
||
5 F :pz -0.0132 -0.5261 0.7325 0.1707 -0.1647 0.0000 0.4069
|
||
6 F :pz 0.0083 0.1572 -0.1115 0.2183 -0.4297 -0.0000 -1.0363
|
||
7 F :pz 0.0051 0.1617 -0.1462 -0.0368 1.5558 0.0000 1.0116
|
||
8 F :dxx 0.0005 -0.0060 0.0057 0.0481 -0.0028 0.0041 0.0785
|
||
9 F :dyy 0.0005 -0.0060 0.0057 0.0481 -0.0028 -0.0041 0.0785
|
||
10 F :dzz 0.0013 0.0210 -0.0180 0.0521 0.0305 -0.0000 0.0645
|
||
11 F :dxx 0.0020 -0.0141 0.0033 0.3417 0.0776 0.2873 0.6421
|
||
12 F :dyy 0.0020 -0.0141 0.0033 0.3417 0.0776 -0.2873 0.6421
|
||
13 F :dzz 0.0002 0.0013 -0.0160 0.3962 -0.0047 0.0000 -0.0848
|
||
14 F :fxxz -0.0001 -0.0018 -0.0006 -0.0122 0.0310 -0.0043 0.0376
|
||
15 F :fyyz -0.0001 -0.0018 -0.0006 -0.0122 0.0310 0.0043 0.0376
|
||
16 F :fzzz 0.0002 -0.0082 0.0044 -0.0188 0.0457 0.0000 0.1106
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.5917 0.4316 0.0000 0.4271 -0.0000 0.8356
|
||
2 F :s 2.6231 1.7082 0.0000 1.4955 -0.0000 2.5325
|
||
3 F :s -0.5510 0.2846 0.0000 -1.0251 0.0000 -1.5672
|
||
4 F :s 0.3571 -1.0024 -0.0000 -0.1816 -0.0000 -0.0680
|
||
5 F :pz 1.0373 -1.6030 -0.0000 0.3951 0.0000 0.1975
|
||
6 F :pz -1.7956 3.3633 0.0000 1.3780 -0.0000 -3.7794
|
||
7 F :pz 0.1570 0.6450 0.0000 -0.8016 -0.0000 0.0745
|
||
8 F :dxx -0.0960 -0.0157 -0.1259 0.0580 0.3856 -0.1092
|
||
9 F :dyy -0.0960 -0.0157 0.1259 0.0580 -0.3856 -0.1092
|
||
10 F :dzz -0.0905 0.0253 0.0000 -0.4458 0.0000 -0.4514
|
||
11 F :dxx -0.4975 0.2667 0.1189 -0.3865 -0.1476 -0.5959
|
||
12 F :dyy -0.4975 0.2667 -0.1189 -0.3865 0.1476 -0.5959
|
||
13 F :dzz -0.8510 -0.8023 0.0000 0.2163 0.0000 0.1521
|
||
14 F :fxxz 0.1153 -0.1472 0.2741 -0.1877 0.1304 0.5946
|
||
15 F :fyyz 0.1153 -0.1472 -0.2741 -0.1877 -0.1304 0.5946
|
||
16 F :fzzz 0.1772 -0.3081 0.0000 -0.3788 0.0000 0.4855
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7383 -0.1445 -0.0520 -2.2636 -0.0000 -0.7618 0.1356
|
||
2 F :px -0.0591 -0.7079 0.7023 3.7040 0.0000 0.6915 3.0035
|
||
3 F :px -0.1570 0.7821 -0.1787 0.2207 0.0000 0.2020 -0.4175
|
||
4 F :dxz -0.0317 0.0256 0.0150 0.0350 -0.0000 -0.6009 -0.1367
|
||
5 F :dxz -0.0306 0.0232 0.7109 -0.0596 0.0000 0.3782 0.0350
|
||
6 F :fxxx -0.0005 0.0542 -0.0329 -0.2729 -0.1319 -0.0556 -0.5378
|
||
7 F :fxyy -0.0005 0.0542 -0.0329 -0.2729 0.3956 -0.0556 -0.5378
|
||
8 F :fxzz 0.0098 0.0483 -0.0384 -0.3155 -0.0000 0.1455 -0.4783
|
||
|
||
Orbital 8
|
||
1 F :px 0.8594
|
||
2 F :px -0.9529
|
||
3 F :px -0.2549
|
||
4 F :dxz -0.5632
|
||
5 F :dxz 0.4764
|
||
6 F :fxxx 0.2338
|
||
7 F :fxyy 0.2338
|
||
8 F :fxzz -0.4172
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7383 -0.1445 -0.0520 -2.2636 -0.0000 -0.7618 0.1356
|
||
2 F :py -0.0591 -0.7079 0.7023 3.7040 0.0000 0.6915 3.0035
|
||
3 F :py -0.1570 0.7821 -0.1787 0.2207 -0.0000 0.2020 -0.4175
|
||
4 F :dyz -0.0317 0.0256 0.0150 0.0350 -0.0000 -0.6009 -0.1367
|
||
5 F :dyz -0.0306 0.0232 0.7109 -0.0596 0.0000 0.3782 0.0350
|
||
6 F :fxxy -0.0005 0.0542 -0.0329 -0.2729 0.3956 -0.0556 -0.5378
|
||
7 F :fyyy -0.0005 0.0542 -0.0329 -0.2729 -0.1319 -0.0556 -0.5378
|
||
8 F :fyzz 0.0098 0.0483 -0.0384 -0.3155 -0.0000 0.1455 -0.4783
|
||
|
||
Orbital 8
|
||
1 F :py 0.8594
|
||
2 F :py -0.9529
|
||
3 F :py -0.2549
|
||
4 F :dyz -0.5632
|
||
5 F :dyz 0.4764
|
||
6 F :fxxy 0.2338
|
||
7 F :fyyy 0.2338
|
||
8 F :fyzz -0.4172
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy 0.0083 -0.2518 0.7713
|
||
2 F :dxy 0.5745 0.2379 -0.2952
|
||
3 F :fxyz -0.0086 0.5482 0.2609
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7039 0.0013 -0.0515 -0.0476 0.0730 0.0000 0.1176
|
||
2 F :s -0.0089 0.6257 -0.4215 0.0499 -0.1726 0.0000 0.8231
|
||
3 F :s 0.0056 -0.0073 0.1410 0.8267 -0.1586 -0.0000 -1.7432
|
||
4 F :s -0.0011 0.2140 -9.3365 -18.8443 7.2852 -0.0000 13.0964
|
||
5 F :pz -0.0139 0.3621 -0.0517 0.1827 0.3641 0.0000 1.1084
|
||
6 F :pz 0.0119 -0.0261 0.2170 1.4273 -0.0784 -0.0000 -0.6743
|
||
7 F :pz 0.0049 -0.0919 3.7189 4.9993 -2.4090 0.0000 -3.2452
|
||
8 F :dxx 0.0002 0.0029 0.0107 0.0764 -0.0326 0.0041 -0.1643
|
||
9 F :dyy 0.0002 0.0029 0.0107 0.0764 -0.0326 -0.0041 -0.1643
|
||
10 F :dzz 0.0021 -0.0054 0.0164 0.0434 0.0107 -0.0000 -0.0920
|
||
11 F :dxx 0.0009 0.0060 0.1779 0.7306 -0.3810 -0.5072 -1.3818
|
||
12 F :dyy 0.0009 0.0060 0.1779 0.7306 -0.3810 0.5072 -1.3818
|
||
13 F :dzz 0.0009 -0.0147 0.0145 0.4841 0.2815 0.0000 -1.4694
|
||
14 F :fxxz -0.0002 0.0001 0.0092 -0.0522 -0.0292 0.0198 0.0946
|
||
15 F :fyyz -0.0002 0.0001 0.0092 -0.0522 -0.0292 -0.0198 0.0946
|
||
16 F :fzzz -0.0009 0.0024 0.0166 -0.0233 -0.0495 0.0000 0.0667
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.3644 -0.0827 -0.0000 -0.0848 0.0000
|
||
2 F :s -1.9698 0.1638 -0.0000 -0.3055 0.0000
|
||
3 F :s 0.5898 2.8124 -0.0000 0.5873 0.0000
|
||
4 F :s -7.9051 -5.6172 0.0000 2.1008 0.0000
|
||
5 F :pz 1.7516 0.7586 -0.0000 -1.0028 0.0000
|
||
6 F :pz -1.2315 -2.5709 0.0000 0.1475 -0.0000
|
||
7 F :pz 1.7235 0.6461 -0.0000 -0.2298 -0.0000
|
||
8 F :dxx 0.0295 0.2959 -0.3434 0.1114 -0.2525
|
||
9 F :dyy 0.0295 0.2959 0.3434 0.1114 0.2525
|
||
10 F :dzz 0.1683 0.2053 0.0000 0.0107 -0.0000
|
||
11 F :dxx 0.8945 1.0148 0.3850 -0.2289 -0.1291
|
||
12 F :dyy 0.8945 1.0148 -0.3850 -0.2289 0.1291
|
||
13 F :dzz 0.2059 1.9078 -0.0000 0.2314 0.0000
|
||
14 F :fxxz 0.1478 -0.2069 -0.2833 0.4097 0.5123
|
||
15 F :fyyz 0.1478 -0.2069 0.2833 0.4097 -0.5123
|
||
16 F :fzzz 0.0855 -0.2774 0.0000 -0.2200 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7678 0.3234 -0.9367 2.7800 -0.0000 0.0820 -1.0232
|
||
2 F :px 0.0520 0.6403 -0.6228 -6.6548 0.0000 0.6111 7.2842
|
||
3 F :px 0.3524 -2.0564 -0.9084 -0.4815 0.0000 0.7519 -0.1543
|
||
4 F :dxz 0.0093 0.0039 0.0423 0.0243 0.0000 0.1845 0.0139
|
||
5 F :dxz -0.0037 0.2351 2.1499 1.9014 -0.0000 -1.8898 -1.8698
|
||
6 F :fxxx 0.0017 -0.0457 -0.0436 0.3271 -0.1612 0.1056 -0.7657
|
||
7 F :fxyy 0.0017 -0.0457 -0.0436 0.3271 0.4835 0.1056 -0.7657
|
||
8 F :fxzz 0.0013 -0.0814 -0.2254 0.2241 -0.0000 0.8521 -0.2240
|
||
|
||
Orbital 8
|
||
1 F :px 0.5975
|
||
2 F :px 0.6209
|
||
3 F :px 0.1803
|
||
4 F :dxz -1.2607
|
||
5 F :dxz -1.3553
|
||
6 F :fxxx 0.0229
|
||
7 F :fxyy 0.0229
|
||
8 F :fxzz 0.9766
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7678 0.3234 -0.9367 2.7800 -0.0000 0.0820 -1.0232
|
||
2 F :py 0.0520 0.6403 -0.6228 -6.6548 0.0000 0.6111 7.2842
|
||
3 F :py 0.3524 -2.0564 -0.9084 -0.4815 0.0000 0.7519 -0.1543
|
||
4 F :dyz 0.0093 0.0039 0.0423 0.0243 0.0000 0.1845 0.0139
|
||
5 F :dyz -0.0037 0.2351 2.1499 1.9014 -0.0000 -1.8898 -1.8698
|
||
6 F :fxxy 0.0017 -0.0457 -0.0436 0.3271 0.4835 0.1056 -0.7657
|
||
7 F :fyyy 0.0017 -0.0457 -0.0436 0.3271 -0.1612 0.1056 -0.7657
|
||
8 F :fyzz 0.0013 -0.0814 -0.2254 0.2241 0.0000 0.8521 -0.2240
|
||
|
||
Orbital 8
|
||
1 F :py 0.5975
|
||
2 F :py 0.6209
|
||
3 F :py 0.1803
|
||
4 F :dyz -1.2607
|
||
5 F :dyz -1.3553
|
||
6 F :fxxy 0.0229
|
||
7 F :fyyy 0.0229
|
||
8 F :fyzz 0.9766
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0082 -0.6867 0.5050
|
||
2 F :dxy 1.0144 0.7700 0.2581
|
||
3 F :fxyz -0.0395 -0.5666 -1.0247
|
||
|
||
Total CPU time used in SIRIUS : 0.19 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:31:25 2019
|
||
Host name : nazare077.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| 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 -26.4568
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4333
|
||
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 : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -196.9332919002993094
|
||
Iter. 1: Coupled cluster CC2 energy : -196.9332521789312125
|
||
Iter. 2: Coupled cluster CC2 energy : -196.9347856811028521
|
||
Iter. 3: Coupled cluster CC2 energy : -196.9349386488997311
|
||
Iter. 4: Coupled cluster CC2 energy : -196.9349165640067270
|
||
Iter. 5: Coupled cluster CC2 energy : -196.9349153232845140
|
||
Iter. 6: Coupled cluster CC2 energy : -196.9349155722136686
|
||
Iter. 7: Coupled cluster CC2 energy : -196.9349155980906403
|
||
Iter. 8: Coupled cluster CC2 energy : -196.9349155925543755
|
||
|
||
CC2 energy converged to within 0.10D-07 is -196.934915592554
|
||
Final 2-norm of the CC vector function: 4.18420721D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -196.4599159807
|
||
|
||
Total MP2 energy: -196.9332919003
|
||
|
||
Total CC2 energy: -196.9349155926
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8509210822 23.1547405004
|
||
2 0.9828025273 26.7434171723
|
||
3 1.3442638438 36.5792799342
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.083994510342393
|
||
@@ 1 2 -195.952113065277217
|
||
@@ 1 3 -195.590651748716851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3270 %
|
||
|
||
Double Excitation Contribution : 1.6730 %
|
||
|
||
||T1||/||T2|| : 7.6664
|
||
|
||
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 | 55 | | 0.700135 |
|
||
| 7 7 | 1 1 | 62 | | -0.700132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.043217 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.043215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.198320
|
||
|
||
Printed all double excitations greater than 0.025869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5575 %
|
||
|
||
Double Excitation Contribution : 2.4425 %
|
||
|
||
||T1||/||T2|| : 6.3199
|
||
|
||
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 | 55 | | 0.675863 |
|
||
| 7 7 | 1 1 | 62 | | 0.675863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.046377 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.075764 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.046376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.197542
|
||
|
||
Printed all double excitations greater than 0.031257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8579 %
|
||
|
||
Double Excitation Contribution : 4.1421 %
|
||
|
||
||T1||/||T2|| : 4.8106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.258706 |
|
||
| 1 1 | 2 2 | 15 | | 0.425113 |
|
||
| 5 5 | 1 1 | 41 | | 0.822560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 55 41 | 1526 | 0.064533 |
|
||
| 7 5 7 5 | 1 1 1 1 | 62 41 | 1932 | 0.064534 |
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.040850 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.040849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.195814
|
||
|
||
Printed all double excitations greater than 0.040704
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7866289717 21.4052631800
|
||
2 0.8208526839 22.3365377614
|
||
3 1.2500670300 34.0160542414
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.148286620840963
|
||
@@ 1 2 -196.114062908654660
|
||
@@ 1 3 -195.684848562557590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4873 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2590 % / 0.2537 %
|
||
|
||
||T1||/||T2|| : 13.9306
|
||
|
||
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 | 55 | | 0.695747 |
|
||
| 7 7 | 1 1 | 62 | | 0.695747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.029673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199487
|
||
|
||
|
||
Printed all double excitations greater than 0.014320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1779 % / 0.4339 %
|
||
|
||
||T1||/||T2|| : 12.7456
|
||
|
||
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 | 55 | | -0.702636 |
|
||
| 7 7 | 1 1 | 62 | | 0.702636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199387
|
||
|
||
|
||
Printed all double excitations greater than 0.015644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2915 % / 0.6503 %
|
||
|
||
||T1||/||T2|| : 10.2557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.724478 |
|
||
| 1 1 | 2 2 | 15 | | 0.220478 |
|
||
| 5 5 | 1 1 | 41 | | 0.616663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022226 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022226 |
|
||
| 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | 0.023076 |
|
||
| 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | 0.023076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.019409
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4644919362 12.6394685374
|
||
2 1.2835993701 34.9285156326
|
||
3 1.3172378895 35.8438663075
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -196.470423656390324
|
||
@@ 2 2 -195.651316222414039
|
||
@@ 2 3 -195.617677703041068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9232 %
|
||
|
||
Double Excitation Contribution : 3.0768 %
|
||
|
||
||T1||/||T2|| : 5.6126
|
||
|
||
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 | 38 | | 0.982414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.045448 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.086848 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.074419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.196899
|
||
|
||
Printed all double excitations greater than 0.035082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1625 %
|
||
|
||
Double Excitation Contribution : 2.8375 %
|
||
|
||
||T1||/||T2|| : 5.8517
|
||
|
||
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 | 39 | | 0.971165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.077820 |
|
||
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.058483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.197142
|
||
|
||
Printed all double excitations greater than 0.033690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7319 %
|
||
|
||
Double Excitation Contribution : 3.2681 %
|
||
|
||
||T1||/||T2|| : 5.4405
|
||
|
||
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 | 8 | | 0.970766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.055980 |
|
||
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.063483 |
|
||
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.059367 |
|
||
| 5 7 2 3 | 8 6 1 1 | 22 41 | 7852 | 0.038034 |
|
||
| 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.038340 |
|
||
| 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.038672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196705
|
||
|
||
Printed all double excitations greater than 0.036156
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4462424100 12.1428736693
|
||
2 1.2378305742 33.6830833424
|
||
3 1.3077031726 35.5844134610
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -196.488673182555573
|
||
@@ 2 2 -195.697085018318319
|
||
@@ 2 3 -195.627212419999637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3270 % / 0.6920 %
|
||
|
||
||T1||/||T2|| : 9.8560
|
||
|
||
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 | 38 | | 0.990568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.040050 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.033101 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.036888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198978
|
||
|
||
|
||
Printed all double excitations greater than 0.020189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1704 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2678 % / 0.5618 %
|
||
|
||
||T1||/||T2|| : 10.9333
|
||
|
||
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 | 8 | | -0.375272 |
|
||
| 5 6 | 2 1 | 39 | | 0.895218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.025842 |
|
||
| 8 5 7 5 | 3 9 1 1 | 54 49 | (+) 2646 | 0.019604 |
|
||
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.026121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3020 % / 0.7579 %
|
||
|
||
||T1||/||T2|| : 9.6617
|
||
|
||
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 | 8 | | 0.907345 |
|
||
| 5 6 | 2 1 | 39 | | 0.389138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.031232 |
|
||
| 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | 0.022942 |
|
||
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.027549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4644919362 12.6394685374
|
||
2 1.2835993701 34.9285156326
|
||
3 1.3172378895 35.8438663075
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -196.470423656390324
|
||
@@ 3 2 -195.651316222414039
|
||
@@ 3 3 -195.617677703041096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9232 %
|
||
|
||
Double Excitation Contribution : 3.0768 %
|
||
|
||
||T1||/||T2|| : 5.6126
|
||
|
||
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 | 41 | | 0.982414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.045448 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.074419 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.086848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.196899
|
||
|
||
Printed all double excitations greater than 0.035082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1625 %
|
||
|
||
Double Excitation Contribution : 2.8375 %
|
||
|
||
||T1||/||T2|| : 5.8517
|
||
|
||
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 | 42 | | 0.971165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.058483 |
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.077820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.197142
|
||
|
||
Printed all double excitations greater than 0.033690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7319 %
|
||
|
||
Double Excitation Contribution : 3.2681 %
|
||
|
||
||T1||/||T2|| : 5.4405
|
||
|
||
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 | 8 | | 0.970766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.055980 |
|
||
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.059367 |
|
||
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.063483 |
|
||
| 5 7 3 3 | 5 6 1 1 | 22 41 | 7852 | 0.038034 |
|
||
| 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.038672 |
|
||
| 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.038340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196705
|
||
|
||
Printed all double excitations greater than 0.036156
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4462424100 12.1428736693
|
||
2 1.2378305742 33.6830833424
|
||
3 1.3077031726 35.5844134610
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -196.488673182555573
|
||
@@ 3 2 -195.697085018318290
|
||
@@ 3 3 -195.627212419999665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3270 % / 0.6920 %
|
||
|
||
||T1||/||T2|| : 9.8560
|
||
|
||
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 | 41 | | 0.990568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.036888 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.040050 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.033101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198978
|
||
|
||
|
||
Printed all double excitations greater than 0.020189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1704 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2678 % / 0.5618 %
|
||
|
||
||T1||/||T2|| : 10.9333
|
||
|
||
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 | 8 | | -0.375272 |
|
||
| 5 7 | 2 1 | 42 | | 0.895218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.026121 |
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.025842 |
|
||
| 6 5 7 6 | 1 8 1 1 | 31 45 | (+) 5331 | -0.019604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3020 % / 0.7579 %
|
||
|
||
||T1||/||T2|| : 9.6617
|
||
|
||
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 | 8 | | 0.907345 |
|
||
| 5 7 | 2 1 | 42 | | 0.389138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.022942 |
|
||
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.027549 |
|
||
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.031232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8449137027 22.9912713881
|
||
2 0.8509205275 23.1547254072
|
||
3 1.5486503669 42.1409201412
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.090001889867978
|
||
@@ 4 2 -196.083995065008594
|
||
@@ 4 3 -195.386265225632116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0446 %
|
||
|
||
Double Excitation Contribution : 1.9554 %
|
||
|
||
||T1||/||T2|| : 7.0810
|
||
|
||
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 | 31 | | -0.698722 |
|
||
| 7 6 | 1 1 | 24 | | 0.698722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.038922 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.038922 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.038922 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.038922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
Printed all double excitations greater than 0.027967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8558 %
|
||
|
||
Double Excitation Contribution : 2.1442 %
|
||
|
||
||T1||/||T2|| : 6.7556
|
||
|
||
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 | 31 | | 0.698454 |
|
||
| 7 6 | 1 1 | 24 | | 0.698454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045682 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040554 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.040554 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.045682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.197844
|
||
|
||
Printed all double excitations greater than 0.029286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.1409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6139 %
|
||
|
||
Double Excitation Contribution : 5.3861 %
|
||
|
||
||T1||/||T2|| : 4.1912
|
||
|
||
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 | 14 | | 0.686865 |
|
||
| 3 2 | 1 1 | 7 | | 0.686865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | 0.056958 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | 3855 | 0.051561 |
|
||
| 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | 0.056958 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | 3386 | 0.051561 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.060071 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.047554 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.047554 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.060071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.194539
|
||
|
||
Printed all double excitations greater than 0.046416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8208522924 22.3365271075
|
||
2 0.8454571779 23.0060601001
|
||
3 1.5361881419 41.8018057485
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.114063300177492
|
||
@@ 4 2 -196.089458414682809
|
||
@@ 4 3 -195.398727450638518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1779 % / 0.4340 %
|
||
|
||
||T1||/||T2|| : 12.7454
|
||
|
||
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 | 31 | | 0.702636 |
|
||
| 7 6 | 1 1 | 24 | | 0.702636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018569 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.016028 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.016028 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.018569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199387
|
||
|
||
|
||
Printed all double excitations greater than 0.015644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1854 % / 0.5004 %
|
||
|
||
||T1||/||T2|| : 12.0337
|
||
|
||
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 | 31 | | 0.703300 |
|
||
| 7 6 | 1 1 | 24 | | -0.703300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022177 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.017023 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.017023 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.022177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199313
|
||
|
||
|
||
Printed all double excitations greater than 0.016563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.8018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4335 % / 1.1939 %
|
||
|
||
||T1||/||T2|| : 7.7747
|
||
|
||
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 | 14 | | 0.699181 |
|
||
| 3 2 | 1 1 | 7 | | 0.699181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | -0.028820 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | (-) 3855 | -0.026084 |
|
||
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | -0.028820 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | (-) 3386 | -0.026084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198366
|
||
|
||
|
||
Printed all double excitations greater than 0.025514
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5002852130 13.6134531454
|
||
2 0.5335525593 14.5187036872
|
||
3 1.2588185682 34.2541957110
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.434630379558797
|
||
@@ 5 2 -196.401363033260083
|
||
@@ 5 3 -195.676097024315936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7106 %
|
||
|
||
Double Excitation Contribution : 2.2894 %
|
||
|
||
||T1||/||T2|| : 6.5330
|
||
|
||
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 | 56 | | -0.698345 |
|
||
| 3 7 | 1 1 | 63 | | 0.698345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.035899 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.053904 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.035899 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.053904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.197697
|
||
|
||
Printed all double excitations greater than 0.030261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4662 %
|
||
|
||
Double Excitation Contribution : 2.5338 %
|
||
|
||
||T1||/||T2|| : 6.2021
|
||
|
||
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 | 56 | | 0.697134 |
|
||
| 3 7 | 1 1 | 63 | | 0.697134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.043016 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.055177 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.043016 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.055177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.197450
|
||
|
||
Printed all double excitations greater than 0.031836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0490 %
|
||
|
||
Double Excitation Contribution : 3.9510 %
|
||
|
||
||T1||/||T2|| : 4.9305
|
||
|
||
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 | 15 | | 0.954709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.040917 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.054086 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.075992 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.075992 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | 0.047050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.196009
|
||
|
||
Printed all double excitations greater than 0.039754
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4577797230 12.4568199256
|
||
2 0.4848465619 13.1933460777
|
||
3 1.2142920528 33.0425675916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.477135869570589
|
||
@@ 5 2 -196.450069030693612
|
||
@@ 5 3 -195.720623539764119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2221 % / 0.4357 %
|
||
|
||
||T1||/||T2|| : 12.2891
|
||
|
||
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 | 56 | | 0.701412 |
|
||
| 3 7 | 1 1 | 63 | | 0.701412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.017627 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.017450 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020729 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.017450 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020729 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.017627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.016221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2145 % / 0.5120 %
|
||
|
||
||T1||/||T2|| : 11.6900
|
||
|
||
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 | 56 | | 0.703491 |
|
||
| 3 7 | 1 1 | 63 | | -0.703491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020933 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021198 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.020933 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199272
|
||
|
||
|
||
Printed all double excitations greater than 0.017046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3948 % / 0.7433 %
|
||
|
||
||T1||/||T2|| : 9.3202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 43 | | -0.285410 |
|
||
| 1 5 | 2 1 | 44 | | 0.226478 |
|
||
| 5 1 | 1 2 | 15 | | 0.917948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.030233 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.035075 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.030233 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.035075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198859
|
||
|
||
|
||
Printed all double excitations greater than 0.021336
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5051610670 13.7461318819
|
||
2 0.6131079022 16.6835146894
|
||
3 1.3862708434 37.7223485401
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.429754525558195
|
||
@@ 6 2 -196.321807690336868
|
||
@@ 6 3 -195.548644749108973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7034 %
|
||
|
||
Double Excitation Contribution : 2.2966 %
|
||
|
||
||T1||/||T2|| : 6.5225
|
||
|
||
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 | 39 | | 0.963531 |
|
||
| 1 6 | 2 1 | 40 | | 0.213204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.063572 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.051692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.197690
|
||
|
||
Printed all double excitations greater than 0.030309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1938 %
|
||
|
||
Double Excitation Contribution : 2.8062 %
|
||
|
||
||T1||/||T2|| : 5.8852
|
||
|
||
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 | 39 | | -0.211847 |
|
||
| 1 6 | 2 1 | 40 | | 0.960995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.078046 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.065248 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.033524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.197174
|
||
|
||
Printed all double excitations greater than 0.033503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1279 %
|
||
|
||
Double Excitation Contribution : 3.8721 %
|
||
|
||
||T1||/||T2|| : 4.9825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 32 | | 0.961122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 5 | 6 3 1 1 | 68 33 | 2276 | 0.050190 |
|
||
| 6 5 2 6 | 1 13 1 1 | 29 50 | 3410 | 0.039636 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.043875 |
|
||
| 5 3 2 3 | 2 7 1 1 | 16 40 | 5848 | 0.043392 |
|
||
| 6 5 1 5 | 3 1 1 1 | 3 41 | 5889 | 0.058555 |
|
||
| 6 5 1 5 | 3 1 2 1 | 10 41 | 5896 | 0.054719 |
|
||
| 2 5 7 7 | 3 5 1 1 | 33 45 | 11057 | -0.041630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.196090
|
||
|
||
Printed all double excitations greater than 0.039355
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4827521692 13.1363547535
|
||
2 0.6036589338 16.4263951793
|
||
3 1.3730562506 37.3627611776
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.452163423382103
|
||
@@ 6 2 -196.331256658756587
|
||
@@ 6 3 -195.561859341931068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2375 % / 0.5078 %
|
||
|
||
||T1||/||T2|| : 11.5400
|
||
|
||
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 | 39 | | 0.984246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.028894 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.022282 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.026062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2734 % / 0.6239 %
|
||
|
||
||T1||/||T2|| : 10.5093
|
||
|
||
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 | 40 | | 0.984419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.035734 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.028868 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.033026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2342 % / 0.8505 %
|
||
|
||
||T1||/||T2|| : 9.5496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 32 | | 0.949402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 3 | 2 7 1 1 | 16 40 | (-) 5848 | -0.020878 |
|
||
| 6 5 1 5 | 3 1 1 1 | 3 41 | (-) 5889 | -0.028340 |
|
||
| 6 5 1 5 | 3 1 2 1 | 10 41 | (-) 5896 | -0.026517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
|
||
Printed all single excitations greater than 0.198912
|
||
|
||
|
||
Printed all double excitations greater than 0.020829
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5051610997 13.7461327726
|
||
2 0.6131080392 16.6835184173
|
||
3 1.3862701597 37.7223299339
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.429754492826618
|
||
@@ 7 2 -196.321807553340079
|
||
@@ 7 3 -195.548645432872377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7034 %
|
||
|
||
Double Excitation Contribution : 2.2966 %
|
||
|
||
||T1||/||T2|| : 6.5225
|
||
|
||
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 | 42 | | 0.963531 |
|
||
| 1 7 | 2 1 | 43 | | 0.213204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.051691 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.063571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.197690
|
||
|
||
Printed all double excitations greater than 0.030309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1939 %
|
||
|
||
Double Excitation Contribution : 2.8061 %
|
||
|
||
||T1||/||T2|| : 5.8852
|
||
|
||
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 | 42 | | -0.211848 |
|
||
| 1 7 | 2 1 | 43 | | 0.960995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.033525 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.065247 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.078045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.197174
|
||
|
||
Printed all double excitations greater than 0.033503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1276 %
|
||
|
||
Double Excitation Contribution : 3.8724 %
|
||
|
||
||T1||/||T2|| : 4.9824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 32 | | 0.961122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 7 7 5 | 6 3 1 1 | 68 33 | 2276 | 0.050191 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.043878 |
|
||
| 3 5 7 7 | 3 4 1 1 | 65 44 | 3032 | 0.039635 |
|
||
| 8 3 2 3 | 2 7 1 1 | 16 40 | 7846 | 0.043392 |
|
||
| 7 5 1 5 | 3 1 1 1 | 3 41 | 7887 | 0.054718 |
|
||
| 7 5 1 5 | 3 1 2 1 | 10 41 | 7894 | 0.058554 |
|
||
| 4 6 5 5 | 2 5 1 1 | 22 35 | 10676 | -0.041650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.196089
|
||
|
||
Printed all double excitations greater than 0.039357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4827520927 13.1363526732
|
||
2 0.6036590395 16.4263980567
|
||
3 1.3730549071 37.3627246185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.452163499833915
|
||
@@ 7 2 -196.331256553016033
|
||
@@ 7 3 -195.561860685451734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2375 % / 0.5078 %
|
||
|
||
||T1||/||T2|| : 11.5400
|
||
|
||
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 | 42 | | 0.984246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.022282 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.026062 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.028894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2734 % / 0.6239 %
|
||
|
||
||T1||/||T2|| : 10.5094
|
||
|
||
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 | 43 | | 0.984419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.028868 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.033026 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.035733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2342 % / 0.8507 %
|
||
|
||
||T1||/||T2|| : 9.5489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 32 | | -0.949400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 2 3 | 2 7 1 1 | 16 40 | (-) 7846 | 0.020878 |
|
||
| 7 5 1 5 | 3 1 1 1 | 3 41 | (-) 7887 | 0.026520 |
|
||
| 7 5 1 5 | 3 1 2 1 | 10 41 | (-) 7894 | 0.028342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
|
||
Printed all single excitations greater than 0.198912
|
||
|
||
|
||
Printed all double excitations greater than 0.020831
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5002854208 13.6134587998
|
||
2 0.5050250164 13.7424297569
|
||
3 1.8129337329 49.3324363525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.434630171761626
|
||
@@ 8 2 -196.429890576154719
|
||
@@ 8 3 -195.121981859678044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7106 %
|
||
|
||
Double Excitation Contribution : 2.2894 %
|
||
|
||
||T1||/||T2|| : 6.5329
|
||
|
||
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 | 31 | | 0.698340 |
|
||
| 3 6 | 1 1 | 24 | | 0.698350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.046726 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.043084 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.043084 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.046725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.197697
|
||
|
||
Printed all double excitations greater than 0.030262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7762 %
|
||
|
||
Double Excitation Contribution : 2.2238 %
|
||
|
||
||T1||/||T2|| : 6.6309
|
||
|
||
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 | 31 | | -0.698501 |
|
||
| 3 6 | 1 1 | 24 | | 0.698506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.046764 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.040640 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.040640 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.046764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
Printed all double excitations greater than 0.029825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.3324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0687 %
|
||
|
||
Double Excitation Contribution : 99.9313 %
|
||
|
||
||T1||/||T2|| : 0.0262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 2 1 | 32 | | 0.017101 |
|
||
| 2 7 | 3 1 | 33 | | -0.006265 |
|
||
| 3 6 | 2 1 | 25 | | 0.017104 |
|
||
| 3 6 | 3 1 | 26 | | -0.006265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.706851 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.706867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.005242
|
||
|
||
Printed all double excitations greater than 0.199931
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4848465619 13.1933460777
|
||
2 0.5071273356 13.7996367736
|
||
3 1.8129233366 49.3321534544
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.450069030693953
|
||
@@ 8 2 -196.427788256907974
|
||
@@ 8 3 -195.121992255993007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2145 % / 0.5120 %
|
||
|
||
||T1||/||T2|| : 11.6900
|
||
|
||
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 | 31 | | 0.703491 |
|
||
| 3 6 | 1 1 | 24 | | 0.703491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021979 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.020153 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.020153 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.021979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199272
|
||
|
||
|
||
Printed all double excitations greater than 0.017046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2273 % / 0.5509 %
|
||
|
||
||T1||/||T2|| : 11.2914
|
||
|
||
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 | 31 | | 0.703666 |
|
||
| 3 6 | 1 1 | 24 | | -0.703666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022344 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.021743 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021743 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199220
|
||
|
||
|
||
Printed all double excitations greater than 0.017644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.3322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2757 %
|
||
|
||
Double Excitation Contribution (+/-): 4.6139 % / 95.1103 %
|
||
|
||
||T1||/||T2|| : 0.0526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 2 1 | 32 | | 0.033968 |
|
||
| 2 7 | 3 1 | 33 | | -0.012737 |
|
||
| 3 6 | 2 1 | 25 | | -0.033968 |
|
||
| 3 6 | 3 1 | 26 | | 0.012737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.214788 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.689598 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.689598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.010502
|
||
|
||
|
||
Printed all double excitations greater than 0.199724
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -196.9349155925543755
|
||
Iter. 1: Coupled cluster CCSD energy : -196.9327033460361633
|
||
Iter. 2: Coupled cluster CCSD energy : -196.9367737203720026
|
||
Iter. 3: Coupled cluster CCSD energy : -196.9370909696463343
|
||
Iter. 4: Coupled cluster CCSD energy : -196.9370658454352565
|
||
Iter. 5: Coupled cluster CCSD energy : -196.9370727678781918
|
||
Iter. 6: Coupled cluster CCSD energy : -196.9370723211509926
|
||
Iter. 7: Coupled cluster CCSD energy : -196.9370721601181344
|
||
Iter. 8: Coupled cluster CCSD energy : -196.9370721008459100
|
||
Iter. 9: Coupled cluster CCSD energy : -196.9370720942202126
|
||
|
||
CCSD energy converged to within 0.10D-07 is -196.937072094220
|
||
Final 2-norm of the CC vector function: 2.00338445D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -196.4599159807
|
||
|
||
Total RSTAR energy: -196.9349155926
|
||
|
||
Total CCSD energy: -196.9370720942
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8485812095 23.0910693238
|
||
2 0.9895619802 26.9273512425
|
||
3 1.2363204241 33.6419900672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.088490884766657
|
||
@@ 1 2 -195.947510114030251
|
||
@@ 1 3 -195.700751670106200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9788 %
|
||
|
||
Double Excitation Contribution : 2.0212 %
|
||
|
||
||T1||/||T2|| : 6.9625
|
||
|
||
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 | 55 | | 0.698717 |
|
||
| 7 7 | 1 1 | 62 | | -0.698717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.049272 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.049272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.197969
|
||
|
||
Printed all double excitations greater than 0.028434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4838 %
|
||
|
||
Double Excitation Contribution : 2.5162 %
|
||
|
||
||T1||/||T2|| : 6.2244
|
||
|
||
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 | 55 | | 0.672278 |
|
||
| 7 7 | 1 1 | 62 | | 0.672278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.047716 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.066915 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.197468
|
||
|
||
Printed all double excitations greater than 0.031725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4847 %
|
||
|
||
Double Excitation Contribution : 99.5153 %
|
||
|
||
||T1||/||T2|| : 0.0698
|
||
|
||
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 | 27 | | 0.045948 |
|
||
| 3 3 | 1 1 | 34 | | -0.045954 |
|
||
| 6 6 | 1 1 | 55 | | 0.017282 |
|
||
| 7 7 | 1 1 | 62 | | -0.017285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.380158 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.380209 |
|
||
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.506128 |
|
||
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.506166 |
|
||
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.222130 |
|
||
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.222141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.013924
|
||
|
||
Printed all double excitations greater than 0.199515
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7847693368 21.3546599398
|
||
2 0.8193715319 22.2962335652
|
||
3 1.2483288822 33.9687568333
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.152302757420784
|
||
@@ 1 2 -196.117700562322767
|
||
@@ 1 3 -195.688743212045068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2659 % / 0.2542 %
|
||
|
||
||T1||/||T2|| : 13.8297
|
||
|
||
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 | 55 | | 0.695427 |
|
||
| 7 7 | 1 1 | 62 | | 0.695427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.030403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.014424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1497 % / 0.5023 %
|
||
|
||
||T1||/||T2|| : 12.3435
|
||
|
||
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 | 55 | | -0.702288 |
|
||
| 7 7 | 1 1 | 62 | | 0.702288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.037245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.016150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3389 % / 0.7859 %
|
||
|
||
||T1||/||T2|| : 9.3759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.715025 |
|
||
| 1 1 | 2 2 | 15 | | 0.227435 |
|
||
| 5 5 | 1 1 | 41 | | 0.622065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022467 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022467 |
|
||
| 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | 0.024325 |
|
||
| 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | 0.024325 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.027847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198872
|
||
|
||
|
||
Printed all double excitations greater than 0.021211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.4710686045 12.8184287874
|
||
2 1.2652460991 34.4290977237
|
||
3 1.2818098347 34.8798198958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -196.466003489680730
|
||
@@ 2 2 -195.671825995084561
|
||
@@ 2 3 -195.655262259532009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9584 %
|
||
|
||
Double Excitation Contribution : 3.0416 %
|
||
|
||
||T1||/||T2|| : 5.6461
|
||
|
||
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 | 38 | | 0.982271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048261 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.088049 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.067711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.196935
|
||
|
||
Printed all double excitations greater than 0.034880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5950 %
|
||
|
||
Double Excitation Contribution : 97.4050 %
|
||
|
||
||T1||/||T2|| : 0.1632
|
||
|
||
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 | 8 | | 0.046035 |
|
||
| 5 6 | 2 1 | 39 | | -0.151913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.329999 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.405561 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.794136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.032218
|
||
|
||
Printed all double excitations greater than 0.197388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3438 %
|
||
|
||
Double Excitation Contribution : 7.6562 %
|
||
|
||
||T1||/||T2|| : 3.4729
|
||
|
||
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 | 39 | | 0.945809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.074392 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.152877 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.153129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.192191
|
||
|
||
Printed all double excitations greater than 0.055340
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.4522976999 12.3076464884
|
||
2 1.2159769604 33.0884162593
|
||
3 1.2371210225 33.6637754561
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -196.484774394351263
|
||
@@ 2 2 -195.721095133841146
|
||
@@ 2 3 -195.699951071769931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2442 % / 0.6703 %
|
||
|
||
||T1||/||T2|| : 10.4089
|
||
|
||
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 | 38 | | 0.990633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.039962 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.027836 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.034630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199083
|
||
|
||
|
||
Printed all double excitations greater than 0.019126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5960 %
|
||
|
||
Double Excitation Contribution (+/-): 45.4442 % / 53.9598 %
|
||
|
||
||T1||/||T2|| : 0.0774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.061618 |
|
||
| 2 1 | 1 2 | 8 | | 0.037615 |
|
||
| 5 6 | 2 1 | 39 | | 0.022969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.547313 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.655057 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.249844 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.375488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.015440
|
||
|
||
|
||
Printed all double excitations greater than 0.199403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1836 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2485 % / 1.5679 %
|
||
|
||
||T1||/||T2|| : 5.8742
|
||
|
||
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 | 8 | | -0.368011 |
|
||
| 5 6 | 2 1 | 39 | | 0.880828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.055973 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.098272 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.072288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.197163
|
||
|
||
|
||
Printed all double excitations greater than 0.033564
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.4710686045 12.8184287874
|
||
2 1.2652460991 34.4290977237
|
||
3 1.2818098347 34.8798198958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -196.466003489680730
|
||
@@ 3 2 -195.671825995084561
|
||
@@ 3 3 -195.655262259531980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9584 %
|
||
|
||
Double Excitation Contribution : 3.0416 %
|
||
|
||
||T1||/||T2|| : 5.6461
|
||
|
||
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 | 41 | | 0.982271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048261 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.067711 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.088049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.196935
|
||
|
||
Printed all double excitations greater than 0.034880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5950 %
|
||
|
||
Double Excitation Contribution : 97.4050 %
|
||
|
||
||T1||/||T2|| : 0.1632
|
||
|
||
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 | 8 | | 0.046035 |
|
||
| 5 7 | 2 1 | 42 | | -0.151913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.405561 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.329999 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.794136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.032218
|
||
|
||
Printed all double excitations greater than 0.197388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3438 %
|
||
|
||
Double Excitation Contribution : 7.6562 %
|
||
|
||
||T1||/||T2|| : 3.4729
|
||
|
||
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 | 42 | | 0.945809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.074392 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.153129 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.152877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.192191
|
||
|
||
Printed all double excitations greater than 0.055340
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.4522976999 12.3076464884
|
||
2 1.2159769604 33.0884162593
|
||
3 1.2371210225 33.6637754561
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -196.484774394351263
|
||
@@ 3 2 -195.721095133841146
|
||
@@ 3 3 -195.699951071769902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2442 % / 0.6703 %
|
||
|
||
||T1||/||T2|| : 10.4089
|
||
|
||
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 | 41 | | 0.990633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.034630 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.039962 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.027836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199083
|
||
|
||
|
||
Printed all double excitations greater than 0.019126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5960 %
|
||
|
||
Double Excitation Contribution (+/-): 45.4442 % / 53.9598 %
|
||
|
||
||T1||/||T2|| : 0.0774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.061618 |
|
||
| 3 1 | 1 2 | 8 | | 0.037615 |
|
||
| 5 7 | 2 1 | 42 | | 0.022969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.249844 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.547313 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.655057 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.375488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.015440
|
||
|
||
|
||
Printed all double excitations greater than 0.199403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1836 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2485 % / 1.5679 %
|
||
|
||
||T1||/||T2|| : 5.8742
|
||
|
||
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 | 8 | | -0.368011 |
|
||
| 5 7 | 2 1 | 42 | | 0.880828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.072288 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.055973 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.098272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.197163
|
||
|
||
|
||
Printed all double excitations greater than 0.033564
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8432106007 22.9449276244
|
||
2 0.8485815249 23.0910779076
|
||
3 1.2363210686 33.6420076057
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.093861493561263
|
||
@@ 4 2 -196.088490569319390
|
||
@@ 4 3 -195.700751025576523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6501 %
|
||
|
||
Double Excitation Contribution : 2.3499 %
|
||
|
||
||T1||/||T2|| : 6.4463
|
||
|
||
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 | 31 | | -0.697120 |
|
||
| 7 6 | 1 1 | 24 | | 0.697120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.043670 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.043670 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.043670 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.197636
|
||
|
||
Printed all double excitations greater than 0.030659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3235 %
|
||
|
||
Double Excitation Contribution : 2.6765 %
|
||
|
||
||T1||/||T2|| : 6.0301
|
||
|
||
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 | 31 | | 0.696377 |
|
||
| 7 6 | 1 1 | 24 | | 0.696377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.053507 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.044711 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.044711 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.053507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.197305
|
||
|
||
Printed all double excitations greater than 0.032720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2545 %
|
||
|
||
Double Excitation Contribution : 99.7455 %
|
||
|
||
||T1||/||T2|| : 0.0505
|
||
|
||
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 | 14 | | 0.033301 |
|
||
| 3 2 | 1 1 | 7 | | 0.033301 |
|
||
| 6 7 | 1 1 | 31 | | 0.012519 |
|
||
| 7 6 | 1 1 | 24 | | 0.012519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.733244 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.436249 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.436249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.010090
|
||
|
||
Printed all double excitations greater than 0.199745
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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 0.8193720263 22.2962470179
|
||
2 0.8432605197 22.9462859915
|
||
3 1.1963804439 32.5551679212
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.117700067944298
|
||
@@ 4 2 -196.093811574487489
|
||
@@ 4 3 -195.740691650284560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1497 % / 0.5024 %
|
||
|
||
||T1||/||T2|| : 12.3431
|
||
|
||
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 | 31 | | 0.702289 |
|
||
| 7 6 | 1 1 | 24 | | 0.702289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.021044 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.016202 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.016202 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.021044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.016151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1536 % / 0.6052 %
|
||
|
||
||T1||/||T2|| : 11.4367
|
||
|
||
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 | 31 | | 0.702846 |
|
||
| 7 6 | 1 1 | 24 | | -0.702846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.025982 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.025982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199240
|
||
|
||
|
||
Printed all double excitations greater than 0.017421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2591 % / 99.6246 %
|
||
|
||
||T1||/||T2|| : 0.0341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.014619 |
|
||
| 3 2 | 1 1 | 7 | | -0.014619 |
|
||
| 6 7 | 1 1 | 31 | | 0.018767 |
|
||
| 7 6 | 1 1 | 24 | | -0.018767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.757973 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.428251 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.428251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.006822
|
||
|
||
|
||
Printed all double excitations greater than 0.199884
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
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 0.5008119768 13.6277871188
|
||
2 0.5348788308 14.5547933703
|
||
3 1.2647289053 34.4150241634
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.436260117376435
|
||
@@ 5 2 -196.402193263435464
|
||
@@ 5 3 -195.672343188924430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4238 %
|
||
|
||
Double Excitation Contribution : 2.5762 %
|
||
|
||
||T1||/||T2|| : 6.1495
|
||
|
||
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 | 56 | | -0.697262 |
|
||
| 3 7 | 1 1 | 63 | | 0.697262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.033429 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.032559 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.062785 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.032559 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.033429 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.062785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.197407
|
||
|
||
Printed all double excitations greater than 0.032101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2271 %
|
||
|
||
Double Excitation Contribution : 2.7729 %
|
||
|
||
||T1||/||T2|| : 5.9214
|
||
|
||
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 | 56 | | 0.696222 |
|
||
| 3 7 | 1 1 | 63 | | 0.696222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.042358 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.061942 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.042358 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.061942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197208
|
||
|
||
Printed all double excitations greater than 0.033304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3919 %
|
||
|
||
Double Excitation Contribution : 9.6081 %
|
||
|
||
||T1||/||T2|| : 3.0672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 44 | | 0.193325 |
|
||
| 5 1 | 1 2 | 15 | | 0.918093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.068411 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.068411 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.164471 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.164471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.190149
|
||
|
||
Printed all double excitations greater than 0.061994
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
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 0.4579451937 12.4613226126
|
||
2 0.4857692183 13.2184528376
|
||
3 1.2179803635 33.1429316310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.479126900529735
|
||
@@ 5 2 -196.451302875881055
|
||
@@ 5 3 -195.719091730734277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3489 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1923 % / 0.4588 %
|
||
|
||
||T1||/||T2|| : 12.3526
|
||
|
||
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 | 56 | | 0.701300 |
|
||
| 3 7 | 1 1 | 63 | | 0.701300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.017286 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.016954 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022515 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.016954 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022515 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.017286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.199348
|
||
|
||
|
||
Printed all double excitations greater than 0.016138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1674 % / 0.5553 %
|
||
|
||
||T1||/||T2|| : 11.7210
|
||
|
||
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 | 56 | | 0.703434 |
|
||
| 3 7 | 1 1 | 63 | | -0.703434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.022517 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022663 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.022517 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199276
|
||
|
||
|
||
Printed all double excitations greater than 0.017002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3106 % / 0.9460 %
|
||
|
||
||T1||/||T2|| : 8.8646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 43 | | -0.300874 |
|
||
| 1 5 | 2 1 | 44 | | 0.242262 |
|
||
| 5 1 | 1 2 | 15 | | 0.907500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.025896 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.033058 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.025896 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.033058 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.027253 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.027253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198739
|
||
|
||
|
||
Printed all double excitations greater than 0.022419
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.5063306348 13.7779574415
|
||
2 0.6153639471 16.7449047929
|
||
3 1.2745833323 34.6831767635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.430741459396927
|
||
@@ 6 2 -196.321708147141265
|
||
@@ 6 3 -195.662488761894167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4637 %
|
||
|
||
Double Excitation Contribution : 2.5363 %
|
||
|
||
||T1||/||T2|| : 6.1990
|
||
|
||
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 | 39 | | 0.961623 |
|
||
| 1 6 | 2 1 | 40 | | 0.215672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.033373 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.070543 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.050543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.197447
|
||
|
||
Printed all double excitations greater than 0.031851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9669 %
|
||
|
||
Double Excitation Contribution : 3.0331 %
|
||
|
||
||T1||/||T2|| : 5.6542
|
||
|
||
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 | 39 | | -0.214557 |
|
||
| 1 6 | 2 1 | 40 | | 0.958958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.083721 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.062114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.196944
|
||
|
||
Printed all double excitations greater than 0.034832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6004 %
|
||
|
||
Double Excitation Contribution : 98.3996 %
|
||
|
||
||T1||/||T2|| : 0.1275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 32 | | -0.103549 |
|
||
| 5 2 | 1 1 | 15 | | -0.067422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.712598 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.616361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.025302
|
||
|
||
Printed all double excitations greater than 0.198393
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.4839579097 13.1691646229
|
||
2 0.6059150879 16.4877882554
|
||
3 1.2534521340 34.1081676065
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.453114184498702
|
||
@@ 6 2 -196.331157006321007
|
||
@@ 6 3 -195.683619960242140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1965 % / 0.5490 %
|
||
|
||
||T1||/||T2|| : 11.5385
|
||
|
||
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 | 39 | | 0.983985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.032133 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.019800 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.026478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2145 % / 0.6575 %
|
||
|
||
||T1||/||T2|| : 10.6618
|
||
|
||
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 | 40 | | 0.984102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.037068 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.024455 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.032385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199126
|
||
|
||
|
||
Printed all double excitations greater than 0.018677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7016 %
|
||
|
||
Double Excitation Contribution (+/-): 10.4841 % / 87.8143 %
|
||
|
||
||T1||/||T2|| : 0.1316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 32 | | -0.116624 |
|
||
| 5 2 | 1 1 | 15 | | 0.054658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.486135 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.314028 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.735287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9446
|
||
|
||
|
||
Printed all single excitations greater than 0.026089
|
||
|
||
|
||
Printed all double excitations greater than 0.198291
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.5063306349 13.7779574434
|
||
2 0.6153639470 16.7449047896
|
||
3 1.2745833323 34.6831767620
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.430741459323485
|
||
@@ 7 2 -196.321708147263706
|
||
@@ 7 3 -195.662488761948964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4637 %
|
||
|
||
Double Excitation Contribution : 2.5363 %
|
||
|
||
||T1||/||T2|| : 6.1990
|
||
|
||
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 | 42 | | 0.961623 |
|
||
| 1 7 | 2 1 | 43 | | 0.215672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.050543 |
|
||
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.033373 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.070543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.197447
|
||
|
||
Printed all double excitations greater than 0.031851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9669 %
|
||
|
||
Double Excitation Contribution : 3.0331 %
|
||
|
||
||T1||/||T2|| : 5.6542
|
||
|
||
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 | 42 | | -0.214557 |
|
||
| 1 7 | 2 1 | 43 | | 0.958958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.062114 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.083721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.196944
|
||
|
||
Printed all double excitations greater than 0.034832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6004 %
|
||
|
||
Double Excitation Contribution : 98.3996 %
|
||
|
||
||T1||/||T2|| : 0.1275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 32 | | -0.103549 |
|
||
| 5 3 | 1 1 | 18 | | -0.067422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.712586 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.616373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.025302
|
||
|
||
Printed all double excitations greater than 0.198393
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.4839579095 13.1691646179
|
||
2 0.6059150880 16.4877882569
|
||
3 1.2534521337 34.1081675981
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.453114184681795
|
||
@@ 7 2 -196.331157006267176
|
||
@@ 7 3 -195.683619960550800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1965 % / 0.5490 %
|
||
|
||
||T1||/||T2|| : 11.5385
|
||
|
||
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 | 42 | | 0.983985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.019800 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.026478 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.032133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2145 % / 0.6575 %
|
||
|
||
||T1||/||T2|| : 10.6618
|
||
|
||
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 | 43 | | 0.984102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.024455 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.032385 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.037068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199126
|
||
|
||
|
||
Printed all double excitations greater than 0.018677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7016 %
|
||
|
||
Double Excitation Contribution (+/-): 10.4841 % / 87.8143 %
|
||
|
||
||T1||/||T2|| : 0.1316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 32 | | 0.116624 |
|
||
| 5 3 | 1 1 | 18 | | -0.054658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.486128 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.314028 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.735294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9446
|
||
|
||
|
||
Printed all single excitations greater than 0.026089
|
||
|
||
|
||
Printed all double excitations greater than 0.198291
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5008118944 13.6277848763
|
||
2 0.5056548590 13.7595686465
|
||
3 1.2999681566 35.3739329698
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.436260199787625
|
||
@@ 8 2 -196.431417235197671
|
||
@@ 8 3 -195.637103937627074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4238 %
|
||
|
||
Double Excitation Contribution : 2.5762 %
|
||
|
||
||T1||/||T2|| : 6.1495
|
||
|
||
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 | 31 | | 0.697262 |
|
||
| 3 6 | 1 1 | 24 | | 0.697262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.052333 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.043881 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.043881 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.052333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.197407
|
||
|
||
Printed all double excitations greater than 0.032101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5436 %
|
||
|
||
Double Excitation Contribution : 2.4564 %
|
||
|
||
||T1||/||T2|| : 6.3016
|
||
|
||
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 | 31 | | -0.697608 |
|
||
| 3 6 | 1 1 | 24 | | 0.697608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.052205 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.041000 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.041000 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.052205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.197528
|
||
|
||
Printed all double excitations greater than 0.031346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.3739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0083 %
|
||
|
||
Double Excitation Contribution : 99.9917 %
|
||
|
||
||T1||/||T2|| : 0.0091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 2 1 | 32 | | 0.005389 |
|
||
| 2 7 | 3 1 | 33 | | -0.002970 |
|
||
| 3 6 | 2 1 | 25 | | 0.005389 |
|
||
| 3 6 | 3 1 | 26 | | -0.002970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.646747 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | 0.227106 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.646760 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | 0.227097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4857692183 13.2184528376
|
||
2 0.5080740475 13.8253981131
|
||
3 1.2550428068 34.1514520145
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.451302875881055
|
||
@@ 8 2 -196.428998046739167
|
||
@@ 8 3 -195.682029287466037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1674 % / 0.5553 %
|
||
|
||
||T1||/||T2|| : 11.7210
|
||
|
||
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 | 31 | | 0.703434 |
|
||
| 3 6 | 1 1 | 24 | | 0.703434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.024117 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021063 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021063 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.024117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199276
|
||
|
||
|
||
Printed all double excitations greater than 0.017002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1792 % / 0.5972 %
|
||
|
||
||T1||/||T2|| : 11.3053
|
||
|
||
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 | 31 | | 0.703609 |
|
||
| 3 6 | 1 1 | 24 | | -0.703609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.024101 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.022279 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.022279 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.024101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199222
|
||
|
||
|
||
Printed all double excitations greater than 0.017622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0332 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7302 % / 97.2366 %
|
||
|
||
||T1||/||T2|| : 0.0182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 2 1 | 32 | | 0.010711 |
|
||
| 2 7 | 3 1 | 33 | | -0.006154 |
|
||
| 3 6 | 2 1 | 25 | | -0.010711 |
|
||
| 3 6 | 3 1 | 26 | | 0.006154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.638843 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.221302 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.638843 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.221302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.003645
|
||
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -196.9370720942202126
|
||
Iter. 1: Coupled cluster CC3 energy : -196.9462910191676883
|
||
Iter. 2: Coupled cluster CC3 energy : -196.9460904784426418
|
||
Iter. 3: Coupled cluster CC3 energy : -196.9461879472308681
|
||
Iter. 4: Coupled cluster CC3 energy : -196.9462096912079687
|
||
Iter. 5: Coupled cluster CC3 energy : -196.9462051814786037
|
||
Iter. 6: Coupled cluster CC3 energy : -196.9462052522661395
|
||
Iter. 7: Coupled cluster CC3 energy : -196.9462053063958251
|
||
Iter. 8: Coupled cluster CC3 energy : -196.9462052904887628
|
||
Iter. 9: Coupled cluster CC3 energy : -196.9462052911516707
|
||
|
||
CC3 energy converged to within 0.10D-07 is -196.946205291152
|
||
Final 2-norm of the CC vector function: 5.84501828D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -196.4599159807
|
||
|
||
Total RSTAR energy: -196.9370720942
|
||
|
||
Total CC3 energy: -196.9462052912
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
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= 1.236320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8494241150 23.1140059503
|
||
2 0.9882810891 26.8924964232
|
||
3 1.0278406038 27.9689655764
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.096781176158999
|
||
@@ 1 2 -195.957924202043927
|
||
@@ 1 3 -195.918364687359826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5202 %
|
||
|
||
Double Excitation Contribution : 2.4798 %
|
||
|
||
||T1||/||T2|| : 6.2710
|
||
|
||
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 | 55 | | 0.697055 |
|
||
| 7 7 | 1 1 | 62 | | -0.697055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055067 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.055067 |
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.034758 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.034758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.197505
|
||
|
||
Printed all double excitations greater than 0.031495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3071 %
|
||
|
||
Double Excitation Contribution : 3.6929 %
|
||
|
||
||T1||/||T2|| : 5.1067
|
||
|
||
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 | 55 | | 0.669054 |
|
||
| 7 7 | 1 1 | 62 | | 0.669054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054441 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.079713 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054441 |
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.043549 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.043549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.196272
|
||
|
||
Printed all double excitations greater than 0.038434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3712 %
|
||
|
||
Double Excitation Contribution : 99.6288 %
|
||
|
||
||T1||/||T2|| : 0.0610
|
||
|
||
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 | 27 | | 0.022701 |
|
||
| 3 3 | 1 1 | 34 | | -0.022701 |
|
||
| 6 6 | 1 1 | 55 | | 0.036454 |
|
||
| 7 7 | 1 1 | 62 | | -0.036455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.354804 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.354805 |
|
||
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.528433 |
|
||
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.528433 |
|
||
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.234622 |
|
||
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.234621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.012186
|
||
|
||
Printed all double excitations greater than 0.199628
|
||
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= 1.027841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.849323 23.111244
|
||
2 0.988047 26.886115
|
||
3 1.038846 28.268429
|
||
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= 1.038846
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.849327 23.111368
|
||
2 0.988057 26.886404
|
||
3 1.038302 28.253640
|
||
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= 1.038302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.849327 23.111353
|
||
2 0.988056 26.886374
|
||
3 1.038328 28.254349
|
||
|
||
Converged root to diff. -0.000026 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -195.907877050100979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5517 %
|
||
|
||
Double Excitation Contribution : 2.4483 %
|
||
|
||
||T1||/||T2|| : 6.3123
|
||
|
||
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 | 55 | | 0.697169 |
|
||
| 7 7 | 1 1 | 62 | | -0.697169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054772 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054772 |
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.033682 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.033682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.197537
|
||
|
||
Printed all double excitations greater than 0.031294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4917 %
|
||
|
||
Double Excitation Contribution : 3.5083 %
|
||
|
||
||T1||/||T2|| : 5.2444
|
||
|
||
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 | 55 | | 0.669751 |
|
||
| 7 7 | 1 1 | 62 | | 0.669751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054241 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.079023 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054241 |
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.038654 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.038654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.196460
|
||
|
||
Printed all double excitations greater than 0.037461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3427 %
|
||
|
||
Double Excitation Contribution : 99.6573 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.023349 |
|
||
| 3 3 | 1 1 | 34 | | -0.023349 |
|
||
| 6 6 | 1 1 | 55 | | 0.034009 |
|
||
| 7 7 | 1 1 | 62 | | -0.034009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.355726 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.355726 |
|
||
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.527513 |
|
||
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.527513 |
|
||
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.234054 |
|
||
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.234054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.011707
|
||
|
||
Printed all double excitations greater than 0.199657
|
||
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= 0.988056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.849306 23.110779
|
||
2 0.988005 26.884989
|
||
|
||
Converged root to diff. 0.000051 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -195.958200079374308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5585 %
|
||
|
||
Double Excitation Contribution : 2.4415 %
|
||
|
||
||T1||/||T2|| : 6.3213
|
||
|
||
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 | 55 | | 0.697193 |
|
||
| 7 7 | 1 1 | 62 | | -0.697193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054693 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054693 |
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.033479 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.033479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.197543
|
||
|
||
Printed all double excitations greater than 0.031250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5241 %
|
||
|
||
Double Excitation Contribution : 3.4759 %
|
||
|
||
||T1||/||T2|| : 5.2696
|
||
|
||
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 | 55 | | 0.669875 |
|
||
| 7 7 | 1 1 | 62 | | 0.669875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054176 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.078851 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054176 |
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.037785 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.037785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.196493
|
||
|
||
Printed all double excitations greater than 0.037288
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.849306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.849245 23.109135
|
||
|
||
Converged root to diff. 0.000060 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -196.096960181683755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5768 %
|
||
|
||
Double Excitation Contribution : 2.4232 %
|
||
|
||
||T1||/||T2|| : 6.3456
|
||
|
||
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 | 55 | | 0.697259 |
|
||
| 7 7 | 1 1 | 62 | | -0.697259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054521 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054521 |
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.032859 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.032859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.197562
|
||
|
||
Printed all double excitations greater than 0.031133
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
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= 1.248329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7878271016 21.4378659526
|
||
2 0.8213324976 22.3495941557
|
||
3 1.0597107754 28.8361970619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.158378189553815
|
||
@@ 1 2 -196.124872793575037
|
||
@@ 1 3 -195.886494515711121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3436 % / 0.2842 %
|
||
|
||
||T1||/||T2|| : 12.5811
|
||
|
||
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 | 55 | | 0.695207 |
|
||
| 7 7 | 1 1 | 62 | | 0.695207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.035410 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.016849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199371
|
||
|
||
|
||
Printed all double excitations greater than 0.015847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1921 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1746 % / 0.6333 %
|
||
|
||
||T1||/||T2|| : 11.0804
|
||
|
||
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 | 55 | | -0.701731 |
|
||
| 7 7 | 1 1 | 62 | | 0.701731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042840 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.024143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199190
|
||
|
||
|
||
Printed all double excitations greater than 0.017977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8545 %
|
||
|
||
Double Excitation Contribution (+/-): 98.9034 % / 0.2420 %
|
||
|
||
||T1||/||T2|| : 0.0928
|
||
|
||
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 | 27 | | -0.040378 |
|
||
| 3 3 | 1 1 | 34 | | -0.040378 |
|
||
| 6 6 | 1 1 | 55 | | -0.050801 |
|
||
| 7 7 | 1 1 | 62 | | -0.050801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.988071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.018488
|
||
|
||
|
||
Printed all double excitations greater than 0.199144
|
||
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= 1.059711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.787598 21.431622
|
||
2 0.821165 22.345033
|
||
3 1.071619 29.160248
|
||
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= 1.071619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.787618 21.432167
|
||
2 0.821184 22.345556
|
||
3 1.070914 29.141046
|
||
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= 1.070914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.787616 21.432134
|
||
2 0.821183 22.345525
|
||
3 1.070956 29.142184
|
||
|
||
Converged root to diff. -0.000042 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -195.875249690046189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3787 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3383 % / 0.2830 %
|
||
|
||
||T1||/||T2|| : 12.6471
|
||
|
||
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 | 55 | | 0.695221 |
|
||
| 7 7 | 1 1 | 62 | | 0.695221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.035124 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.016216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.015765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1735 % / 0.6244 %
|
||
|
||
||T1||/||T2|| : 11.1505
|
||
|
||
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 | 55 | | -0.701766 |
|
||
| 7 7 | 1 1 | 62 | | 0.701766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042535 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.023274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199201
|
||
|
||
|
||
Printed all double excitations greater than 0.017865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8329 %
|
||
|
||
Double Excitation Contribution (+/-): 98.9192 % / 0.2479 %
|
||
|
||
||T1||/||T2|| : 0.0916
|
||
|
||
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 | 27 | | -0.042139 |
|
||
| 3 3 | 1 1 | 34 | | -0.042139 |
|
||
| 6 6 | 1 1 | 55 | | -0.048142 |
|
||
| 7 7 | 1 1 | 62 | | -0.048142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.987951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.018253
|
||
|
||
|
||
Printed all double excitations greater than 0.199165
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.821183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.787354 21.424991
|
||
2 0.820982 22.340053
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.820982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.787354 21.424983
|
||
2 0.820982 22.340046
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -196.125223694898210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3324 % / 0.2817 %
|
||
|
||
||T1||/||T2|| : 12.7220
|
||
|
||
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 | 55 | | 0.695232 |
|
||
| 7 7 | 1 1 | 62 | | 0.695232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199385
|
||
|
||
|
||
Printed all double excitations greater than 0.015672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1722 % / 0.6150 %
|
||
|
||
||T1||/||T2|| : 11.2266
|
||
|
||
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 | 55 | | -0.701803 |
|
||
| 7 7 | 1 1 | 62 | | 0.701803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042192 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.022426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199211
|
||
|
||
|
||
Printed all double excitations greater than 0.017745
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.787354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.787322 21.424134
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -196.158882811708025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3318 % / 0.2815 %
|
||
|
||
||T1||/||T2|| : 12.7296
|
||
|
||
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 | 55 | | 0.695236 |
|
||
| 7 7 | 1 1 | 62 | | 0.695236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199386
|
||
|
||
|
||
Printed all double excitations greater than 0.015663
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.281810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4752092145 12.9311005155
|
||
2 1.0321786117 28.0870087751
|
||
3 1.1606243379 31.5821947823
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -196.470996076665557
|
||
@@ 2 2 -195.914026679494015
|
||
@@ 2 3 -195.785580953241094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8807 %
|
||
|
||
Double Excitation Contribution : 4.1193 %
|
||
|
||
||T1||/||T2|| : 4.8245
|
||
|
||
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 | 38 | | 0.976682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.055769 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.107917 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.086642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.195837
|
||
|
||
Printed all double excitations greater than 0.040592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0588 %
|
||
|
||
Double Excitation Contribution : 99.9412 %
|
||
|
||
||T1||/||T2|| : 0.0243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.022014 |
|
||
| 1 2 | 2 1 | 16 | | 0.006627 |
|
||
| 2 1 | 1 2 | 8 | | 0.006570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.200201 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.530678 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.786929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.004850
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0714 %
|
||
|
||
Double Excitation Contribution : 96.9286 %
|
||
|
||
||T1||/||T2|| : 0.1780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.069109 |
|
||
| 2 1 | 1 2 | 8 | | 0.042723 |
|
||
| 5 6 | 2 1 | 39 | | -0.153257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.632024 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.405207 |
|
||
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.284400 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.348786 |
|
||
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.337631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.035051
|
||
|
||
Printed all double excitations greater than 0.196905
|
||
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= 1.160624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474840 12.921064
|
||
2 1.040049 28.301178
|
||
3 1.167382 31.766080
|
||
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= 1.167382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474859 12.921566
|
||
2 1.039631 28.289794
|
||
3 1.167025 31.756375
|
||
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= 1.167025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474858 12.921532
|
||
2 1.039653 28.290392
|
||
3 1.167044 31.756887
|
||
|
||
Converged root to diff. -0.000019 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -195.779161121959646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9296 %
|
||
|
||
Double Excitation Contribution : 4.0704 %
|
||
|
||
||T1||/||T2|| : 4.8546
|
||
|
||
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 | 38 | | 0.976935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.055479 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.107030 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.085735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.195887
|
||
|
||
Printed all double excitations greater than 0.040351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0591 %
|
||
|
||
Double Excitation Contribution : 99.9409 %
|
||
|
||
||T1||/||T2|| : 0.0243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.022002 |
|
||
| 1 2 | 2 1 | 16 | | 0.006733 |
|
||
| 2 1 | 1 2 | 8 | | 0.006857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.204503 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.526751 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.788029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.004862
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3889 %
|
||
|
||
Double Excitation Contribution : 96.6111 %
|
||
|
||
||T1||/||T2|| : 0.1873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.071293 |
|
||
| 2 1 | 1 2 | 8 | | 0.044791 |
|
||
| 5 6 | 2 1 | 39 | | -0.161639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.636931 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.408313 |
|
||
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.280135 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.346226 |
|
||
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.327770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.036818
|
||
|
||
Printed all double excitations greater than 0.196582
|
||
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= 1.039653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474511 12.912102
|
||
2 1.047274 28.497780
|
||
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= 1.047274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474530 12.912615
|
||
2 1.046845 28.486094
|
||
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= 1.046845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474528 12.912577
|
||
2 1.046869 28.486749
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -195.899336490528981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9758 %
|
||
|
||
Double Excitation Contribution : 4.0242 %
|
||
|
||
||T1||/||T2|| : 4.8836
|
||
|
||
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 | 38 | | 0.977174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.055198 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.106187 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.084884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.195935
|
||
|
||
Printed all double excitations greater than 0.040121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0594 %
|
||
|
||
Double Excitation Contribution : 99.9406 %
|
||
|
||
||T1||/||T2|| : 0.0244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.021979 |
|
||
| 1 2 | 2 1 | 16 | | 0.006839 |
|
||
| 2 1 | 1 2 | 8 | | 0.007152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.208722 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.522880 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.789095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.004874
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473352 12.880576
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.473352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473350 12.880505
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -196.472855419578735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1463 %
|
||
|
||
Double Excitation Contribution : 3.8537 %
|
||
|
||
||T1||/||T2|| : 4.9949
|
||
|
||
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 | 38 | | 0.978058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.054119 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.103060 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.081756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.196108
|
||
|
||
Printed all double excitations greater than 0.039262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.237121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4570966363 12.4382321926
|
||
2 1.0030616588 27.2946961829
|
||
3 1.0446204252 28.4255677442
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -196.489108654809314
|
||
@@ 2 2 -195.943143632388427
|
||
@@ 2 3 -195.901584865932108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3397 % / 0.9142 %
|
||
|
||
||T1||/||T2|| : 8.8741
|
||
|
||
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 | 38 | | 0.988804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.049507 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.036474 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.043903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198742
|
||
|
||
|
||
Printed all double excitations greater than 0.022396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0439 %
|
||
|
||
Double Excitation Contribution (+/-): 71.2849 % / 28.6712 %
|
||
|
||
||T1||/||T2|| : 0.0209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.013120 |
|
||
| 2 1 | 1 2 | 8 | | 0.011370 |
|
||
| 5 6 | 1 1 | 38 | | -0.004616 |
|
||
| 5 6 | 2 1 | 39 | | -0.009644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.379858 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.824958 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.203370 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.276273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.004189
|
||
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3025 %
|
||
|
||
Double Excitation Contribution (+/-): 28.0169 % / 70.6806 %
|
||
|
||
||T1||/||T2|| : 0.1149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.099640 |
|
||
| 5 6 | 2 1 | 39 | | -0.049081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.598751 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.516029 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.278634 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.466715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.022825
|
||
|
||
|
||
Printed all double excitations greater than 0.198693
|
||
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= 1.044620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456509 12.422253
|
||
2 1.013837 27.587909
|
||
3 1.055349 28.717511
|
||
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= 1.055349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456539 12.423050
|
||
2 1.013272 27.572544
|
||
3 1.054785 28.702168
|
||
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= 1.054785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456536 12.422973
|
||
2 1.013302 27.573354
|
||
3 1.054815 28.702967
|
||
|
||
Converged root to diff. -0.000029 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -195.891390616548506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3328 % / 0.8973 %
|
||
|
||
||T1||/||T2|| : 8.9607
|
||
|
||
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 | 38 | | 0.988930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.048849 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.035816 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.043248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
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 : 27.5734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0492 %
|
||
|
||
Double Excitation Contribution (+/-): 69.6773 % / 30.2736 %
|
||
|
||
||T1||/||T2|| : 0.0222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.014855 |
|
||
| 2 1 | 1 2 | 8 | | 0.011881 |
|
||
| 5 6 | 2 1 | 39 | | -0.009315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.391221 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.815320 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.207705 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.284196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.004434
|
||
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3748 %
|
||
|
||
Double Excitation Contribution (+/-): 29.5798 % / 69.0454 %
|
||
|
||
||T1||/||T2|| : 0.1181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.101731 |
|
||
| 5 6 | 2 1 | 39 | | -0.051897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.594186 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.530062 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.272090 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.461339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.023450
|
||
|
||
|
||
Printed all double excitations greater than 0.198620
|
||
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= 1.013302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456423 12.419894
|
||
2 1.015463 27.632157
|
||
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= 1.015463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456433 12.420181
|
||
2 1.015352 27.629134
|
||
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= 1.015352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456433 12.420166
|
||
2 1.015358 27.629290
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -195.930847551669444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3313 % / 0.8939 %
|
||
|
||
||T1||/||T2|| : 8.9787
|
||
|
||
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 | 38 | | 0.988957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.048718 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.035687 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.043118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0503 %
|
||
|
||
Double Excitation Contribution (+/-): 69.3469 % / 30.6028 %
|
||
|
||
||T1||/||T2|| : 0.0224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.015226 |
|
||
| 2 1 | 1 2 | 8 | | 0.011987 |
|
||
| 5 6 | 2 1 | 39 | | -0.009206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.393567 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.813326 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.208618 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.285731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.004485
|
||
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456433
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455204 12.386744
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.455204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455200 12.386630
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -196.491004985758082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3161 % / 0.8561 %
|
||
|
||
||T1||/||T2|| : 9.1822
|
||
|
||
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 | 38 | | 0.989243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.047232 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034244 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.041647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.021653
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.281810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4752092145 12.9311005155
|
||
2 1.0321786117 28.0870087751
|
||
3 1.1606243379 31.5821947823
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -196.470996076665585
|
||
@@ 3 2 -195.914026679494043
|
||
@@ 3 3 -195.785580953241094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8807 %
|
||
|
||
Double Excitation Contribution : 4.1193 %
|
||
|
||
||T1||/||T2|| : 4.8245
|
||
|
||
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 | 41 | | 0.976682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.055769 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.086642 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.107917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.195837
|
||
|
||
Printed all double excitations greater than 0.040592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0588 %
|
||
|
||
Double Excitation Contribution : 99.9412 %
|
||
|
||
||T1||/||T2|| : 0.0243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.022014 |
|
||
| 1 3 | 2 1 | 19 | | 0.006627 |
|
||
| 3 1 | 1 2 | 8 | | 0.006570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.530678 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.200201 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.786929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.004850
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0714 %
|
||
|
||
Double Excitation Contribution : 96.9286 %
|
||
|
||
||T1||/||T2|| : 0.1780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.069109 |
|
||
| 3 1 | 1 2 | 8 | | 0.042723 |
|
||
| 5 7 | 2 1 | 42 | | -0.153257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.405207 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.632024 |
|
||
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.284400 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.348786 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.337631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.035051
|
||
|
||
Printed all double excitations greater than 0.196905
|
||
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= 1.160624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474840 12.921064
|
||
2 1.040049 28.301178
|
||
3 1.167382 31.766080
|
||
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= 1.167382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474859 12.921566
|
||
2 1.039631 28.289794
|
||
3 1.167025 31.756375
|
||
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= 1.167025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474858 12.921532
|
||
2 1.039653 28.290392
|
||
3 1.167044 31.756887
|
||
|
||
Converged root to diff. -0.000019 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -195.779161121959646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9296 %
|
||
|
||
Double Excitation Contribution : 4.0704 %
|
||
|
||
||T1||/||T2|| : 4.8546
|
||
|
||
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 | 41 | | 0.976935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.055479 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.085735 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.107030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.195887
|
||
|
||
Printed all double excitations greater than 0.040351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0591 %
|
||
|
||
Double Excitation Contribution : 99.9409 %
|
||
|
||
||T1||/||T2|| : 0.0243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.022002 |
|
||
| 1 3 | 2 1 | 19 | | 0.006733 |
|
||
| 3 1 | 1 2 | 8 | | 0.006857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.526751 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.204503 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.788029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.004862
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3889 %
|
||
|
||
Double Excitation Contribution : 96.6111 %
|
||
|
||
||T1||/||T2|| : 0.1873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.071293 |
|
||
| 3 1 | 1 2 | 8 | | 0.044791 |
|
||
| 5 7 | 2 1 | 42 | | -0.161639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.408313 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.636931 |
|
||
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.280135 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.346226 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.327770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.036818
|
||
|
||
Printed all double excitations greater than 0.196582
|
||
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= 1.039653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474511 12.912102
|
||
2 1.047274 28.497780
|
||
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= 1.047274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474530 12.912615
|
||
2 1.046845 28.486094
|
||
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= 1.046845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474528 12.912577
|
||
2 1.046869 28.486749
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -195.899336490528981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9758 %
|
||
|
||
Double Excitation Contribution : 4.0242 %
|
||
|
||
||T1||/||T2|| : 4.8836
|
||
|
||
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 | 41 | | 0.977174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.055198 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.084884 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.106187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.195935
|
||
|
||
Printed all double excitations greater than 0.040121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0594 %
|
||
|
||
Double Excitation Contribution : 99.9406 %
|
||
|
||
||T1||/||T2|| : 0.0244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.021979 |
|
||
| 1 3 | 2 1 | 19 | | 0.006839 |
|
||
| 3 1 | 1 2 | 8 | | 0.007152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.522880 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.208722 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.789095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.004874
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473352 12.880576
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.473352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473350 12.880505
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -196.472855419578707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1463 %
|
||
|
||
Double Excitation Contribution : 3.8537 %
|
||
|
||
||T1||/||T2|| : 4.9949
|
||
|
||
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 | 41 | | 0.978058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.054119 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.081756 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.103060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.196108
|
||
|
||
Printed all double excitations greater than 0.039262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.237121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4570966363 12.4382321926
|
||
2 1.0030616588 27.2946961829
|
||
3 1.0446204252 28.4255677442
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -196.489108654809314
|
||
@@ 3 2 -195.943143632388427
|
||
@@ 3 3 -195.901584865932108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3397 % / 0.9142 %
|
||
|
||
||T1||/||T2|| : 8.8741
|
||
|
||
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 | 41 | | 0.988804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.043903 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.049507 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.036474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198742
|
||
|
||
|
||
Printed all double excitations greater than 0.022396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0439 %
|
||
|
||
Double Excitation Contribution (+/-): 71.2849 % / 28.6712 %
|
||
|
||
||T1||/||T2|| : 0.0209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.013120 |
|
||
| 3 1 | 1 2 | 8 | | 0.011370 |
|
||
| 5 7 | 1 1 | 41 | | -0.004616 |
|
||
| 5 7 | 2 1 | 42 | | -0.009644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.203370 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.379858 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.824958 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.276273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.004189
|
||
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3025 %
|
||
|
||
Double Excitation Contribution (+/-): 28.0169 % / 70.6806 %
|
||
|
||
||T1||/||T2|| : 0.1149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.099640 |
|
||
| 5 7 | 2 1 | 42 | | -0.049081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.278634 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.598751 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.516029 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.466715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.022825
|
||
|
||
|
||
Printed all double excitations greater than 0.198693
|
||
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= 1.044620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456509 12.422253
|
||
2 1.013837 27.587909
|
||
3 1.055349 28.717511
|
||
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= 1.055349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456539 12.423050
|
||
2 1.013272 27.572544
|
||
3 1.054785 28.702168
|
||
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= 1.054785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456536 12.422973
|
||
2 1.013302 27.573354
|
||
3 1.054815 28.702967
|
||
|
||
Converged root to diff. -0.000029 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -195.891390616548506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3328 % / 0.8973 %
|
||
|
||
||T1||/||T2|| : 8.9607
|
||
|
||
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 | 41 | | 0.988930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.043248 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.048849 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.035816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
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 : 27.5734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0492 %
|
||
|
||
Double Excitation Contribution (+/-): 69.6773 % / 30.2736 %
|
||
|
||
||T1||/||T2|| : 0.0222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.014855 |
|
||
| 3 1 | 1 2 | 8 | | 0.011881 |
|
||
| 5 7 | 2 1 | 42 | | -0.009315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.207705 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.391221 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.815320 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.284196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.004434
|
||
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3748 %
|
||
|
||
Double Excitation Contribution (+/-): 29.5798 % / 69.0454 %
|
||
|
||
||T1||/||T2|| : 0.1181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.101731 |
|
||
| 5 7 | 2 1 | 42 | | -0.051897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.272090 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.594186 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.530062 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.461339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.023450
|
||
|
||
|
||
Printed all double excitations greater than 0.198620
|
||
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= 1.013302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456423 12.419894
|
||
2 1.015463 27.632157
|
||
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= 1.015463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456433 12.420181
|
||
2 1.015352 27.629134
|
||
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= 1.015352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456433 12.420166
|
||
2 1.015358 27.629290
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -195.930847551669444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3313 % / 0.8939 %
|
||
|
||
||T1||/||T2|| : 8.9787
|
||
|
||
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 | 41 | | 0.988957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.043118 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.048718 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.035687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0503 %
|
||
|
||
Double Excitation Contribution (+/-): 69.3469 % / 30.6028 %
|
||
|
||
||T1||/||T2|| : 0.0224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.015226 |
|
||
| 3 1 | 1 2 | 8 | | 0.011987 |
|
||
| 5 7 | 2 1 | 42 | | -0.009206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.208618 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.393567 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.813326 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.285731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.004485
|
||
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456433
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455204 12.386744
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.455204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455200 12.386630
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -196.491004985758053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3161 % / 0.8561 %
|
||
|
||
||T1||/||T2|| : 9.1822
|
||
|
||
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 | 41 | | 0.989243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.041647 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.047232 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.021653
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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= 1.236321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8446651352 22.9845075226
|
||
2 0.8494242936 23.1140108114
|
||
3 1.0278402100 27.9689548614
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.101540155953444
|
||
@@ 4 2 -196.096780997514031
|
||
@@ 4 3 -195.918365081129195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0650 %
|
||
|
||
Double Excitation Contribution : 2.9350 %
|
||
|
||
||T1||/||T2|| : 5.7508
|
||
|
||
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 | 31 | | -0.695009 |
|
||
| 7 6 | 1 1 | 24 | | 0.695009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049695 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049695 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049695 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.197043
|
||
|
||
Printed all double excitations greater than 0.034264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5969 %
|
||
|
||
Double Excitation Contribution : 3.4031 %
|
||
|
||
||T1||/||T2|| : 5.3278
|
||
|
||
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 | 31 | | 0.693747 |
|
||
| 7 6 | 1 1 | 24 | | 0.693747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.059655 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049961 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.049961 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.059655 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.040667 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.040667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.196567
|
||
|
||
Printed all double excitations greater than 0.036895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1926 %
|
||
|
||
Double Excitation Contribution : 99.8074 %
|
||
|
||
||T1||/||T2|| : 0.0439
|
||
|
||
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 | 14 | | 0.016349 |
|
||
| 3 2 | 1 1 | 7 | | 0.016349 |
|
||
| 6 7 | 1 1 | 31 | | 0.026257 |
|
||
| 7 6 | 1 1 | 24 | | 0.026257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.761166 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.424513 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.424513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.008777
|
||
|
||
Printed all double excitations greater than 0.199807
|
||
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= 1.027840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.844506 22.980177
|
||
2 0.849322 23.111229
|
||
3 1.038846 28.268446
|
||
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= 1.038846
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.844513 22.980370
|
||
2 0.849326 23.111344
|
||
3 1.038301 28.253611
|
||
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= 1.038301
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.844513 22.980357
|
||
2 0.849326 23.111334
|
||
3 1.038328 28.254349
|
||
|
||
Converged root to diff. -0.000027 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -195.907877036247811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1038 %
|
||
|
||
Double Excitation Contribution : 2.8962 %
|
||
|
||
||T1||/||T2|| : 5.7903
|
||
|
||
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 | 31 | | -0.695147 |
|
||
| 7 6 | 1 1 | 24 | | 0.695147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049374 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049374 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049374 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.197082
|
||
|
||
Printed all double excitations greater than 0.034037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6503 %
|
||
|
||
Double Excitation Contribution : 3.3497 %
|
||
|
||
||T1||/||T2|| : 5.3715
|
||
|
||
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 | 31 | | 0.693940 |
|
||
| 7 6 | 1 1 | 24 | | 0.693940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.059324 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049715 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.049715 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.059324 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.039314 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.039314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.196622
|
||
|
||
Printed all double excitations greater than 0.036605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1778 %
|
||
|
||
Double Excitation Contribution : 99.8222 %
|
||
|
||
||T1||/||T2|| : 0.0422
|
||
|
||
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 | 14 | | 0.016815 |
|
||
| 3 2 | 1 1 | 7 | | 0.016815 |
|
||
| 6 7 | 1 1 | 31 | | 0.024504 |
|
||
| 7 6 | 1 1 | 24 | | 0.024504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.760189 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.424949 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.424949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.008434
|
||
|
||
Printed all double excitations greater than 0.199822
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.849326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.844387 22.976950
|
||
2 0.849246 23.109146
|
||
|
||
Converged root to diff. 0.000080 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -196.096959787186108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1347 %
|
||
|
||
Double Excitation Contribution : 2.8653 %
|
||
|
||
||T1||/||T2|| : 5.8224
|
||
|
||
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 | 31 | | -0.695259 |
|
||
| 7 6 | 1 1 | 24 | | 0.695259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049097 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049097 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049097 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197114
|
||
|
||
Printed all double excitations greater than 0.033854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6923 %
|
||
|
||
Double Excitation Contribution : 3.3077 %
|
||
|
||
||T1||/||T2|| : 5.4067
|
||
|
||
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 | 31 | | 0.694092 |
|
||
| 7 6 | 1 1 | 24 | | 0.694092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.059047 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049494 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.049494 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.059047 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.038287 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.038287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.196664
|
||
|
||
Printed all double excitations greater than 0.036374
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.844387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.844383 22.976842
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -196.101821865219790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1347 %
|
||
|
||
Double Excitation Contribution : 2.8653 %
|
||
|
||
||T1||/||T2|| : 5.8224
|
||
|
||
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 | 31 | | -0.695259 |
|
||
| 7 6 | 1 1 | 24 | | 0.695259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049097 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049097 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049097 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197114
|
||
|
||
Printed all double excitations greater than 0.033854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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= 1.196380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8212837081 22.3482665258
|
||
2 0.8445493691 22.9813573679
|
||
3 0.9821189622 26.7248164213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.124921583076343
|
||
@@ 4 2 -196.101655922014629
|
||
@@ 4 3 -195.964086328915585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1743 % / 0.6307 %
|
||
|
||
||T1||/||T2|| : 11.1008
|
||
|
||
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 | 31 | | 0.701741 |
|
||
| 7 6 | 1 1 | 24 | | 0.701741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.024280 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018474 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018474 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199193
|
||
|
||
|
||
Printed all double excitations greater than 0.017944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1802 % / 0.7896 %
|
||
|
||
||T1||/||T2|| : 10.1048
|
||
|
||
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 | 31 | | 0.702094 |
|
||
| 7 6 | 1 1 | 24 | | -0.702094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029441 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029441 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.023022 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.023022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199028
|
||
|
||
|
||
Printed all double excitations greater than 0.019696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2051 % / 99.2592 %
|
||
|
||
||T1||/||T2|| : 0.0734
|
||
|
||
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 | 31 | | 0.051209 |
|
||
| 7 6 | 1 1 | 24 | | -0.051209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.772926 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.419614 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.419614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.014639
|
||
|
||
|
||
Printed all double excitations greater than 0.199464
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.982119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.821102 22.343317
|
||
2 0.844436 22.978274
|
||
3 0.993828 27.043448
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.993828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.821120 22.343808
|
||
2 0.844452 22.978719
|
||
3 0.993229 27.027147
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.993229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.821119 22.343782
|
||
2 0.844452 22.978696
|
||
3 0.993260 27.027983
|
||
|
||
Converged root to diff. -0.000031 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -195.952945149676282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1730 % / 0.6211 %
|
||
|
||
||T1||/||T2|| : 11.1766
|
||
|
||
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 | 31 | | 0.701778 |
|
||
| 7 6 | 1 1 | 24 | | 0.701778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.024090 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018329 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018329 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199204
|
||
|
||
|
||
Printed all double excitations greater than 0.017823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1788 % / 0.7733 %
|
||
|
||
||T1||/||T2|| : 10.1992
|
||
|
||
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 | 31 | | 0.702157 |
|
||
| 7 6 | 1 1 | 24 | | -0.702157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029232 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029232 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.022023 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.022023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2115 % / 99.3429 %
|
||
|
||
||T1||/||T2|| : 0.0669
|
||
|
||
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 | 31 | | 0.046565 |
|
||
| 7 6 | 1 1 | 24 | | -0.046565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.772517 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.420148 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.420148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.013351
|
||
|
||
|
||
Printed all double excitations greater than 0.199554
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.844452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.820998 22.340504
|
||
2 0.844369 22.976457
|
||
|
||
Converged root to diff. 0.000082 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -196.101836001492046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1723 % / 0.6159 %
|
||
|
||
||T1||/||T2|| : 11.2194
|
||
|
||
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 | 31 | | 0.701799 |
|
||
| 7 6 | 1 1 | 24 | | 0.701799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023969 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018238 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018238 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.017756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1780 % / 0.7645 %
|
||
|
||
||T1||/||T2|| : 10.2517
|
||
|
||
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 | 31 | | 0.702191 |
|
||
| 7 6 | 1 1 | 24 | | -0.702191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029117 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029117 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.021485 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.021485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199055
|
||
|
||
|
||
Printed all double excitations greater than 0.019417
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.820998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.820980 22.340003
|
||
|
||
Converged root to diff. 0.000018 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -196.125225267754757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1721 % / 0.6154 %
|
||
|
||
||T1||/||T2|| : 11.2239
|
||
|
||
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 | 31 | | 0.701802 |
|
||
| 7 6 | 1 1 | 24 | | 0.701802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023963 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018233 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018233 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199211
|
||
|
||
|
||
Printed all double excitations greater than 0.017749
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
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= 1.264729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5038541318 13.7105683655
|
||
2 0.5377335194 14.6324733992
|
||
3 1.0912052553 29.6932054535
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.442351159377665
|
||
@@ 5 2 -196.408471771743024
|
||
@@ 5 3 -195.855000035865601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7837 %
|
||
|
||
Double Excitation Contribution : 3.2163 %
|
||
|
||
||T1||/||T2|| : 5.4856
|
||
|
||
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 | 56 | | -0.694957 |
|
||
| 3 7 | 1 1 | 63 | | 0.694957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.041357 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.073358 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.041357 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.073358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.196757
|
||
|
||
Printed all double excitations greater than 0.035868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4795 %
|
||
|
||
Double Excitation Contribution : 3.5205 %
|
||
|
||
||T1||/||T2|| : 5.2350
|
||
|
||
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 | 56 | | 0.693556 |
|
||
| 3 7 | 1 1 | 63 | | 0.693556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.052104 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.073057 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.052104 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.073057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.196448
|
||
|
||
Printed all double excitations greater than 0.037526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9076 %
|
||
|
||
Double Excitation Contribution : 99.0924 %
|
||
|
||
||T1||/||T2|| : 0.0957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 43 | | 0.072589 |
|
||
| 5 1 | 1 2 | 15 | | -0.059556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.649800 |
|
||
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.225349 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.649800 |
|
||
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.225349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.019054
|
||
|
||
Printed all double excitations greater than 0.199090
|
||
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= 1.091205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503505 13.701058
|
||
2 0.537313 14.621033
|
||
3 1.102615 30.003685
|
||
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= 1.102615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503525 13.701609
|
||
2 0.537338 14.621699
|
||
3 1.101908 29.984434
|
||
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= 1.101908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503523 13.701568
|
||
2 0.537336 14.621649
|
||
3 1.101952 29.985633
|
||
|
||
Converged root to diff. -0.000044 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -195.844253525953178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8172 %
|
||
|
||
Double Excitation Contribution : 3.1828 %
|
||
|
||
||T1||/||T2|| : 5.5154
|
||
|
||
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 | 56 | | -0.695078 |
|
||
| 3 7 | 1 1 | 63 | | 0.695078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.040873 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.072796 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.040873 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.072796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.196791
|
||
|
||
Printed all double excitations greater than 0.035681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5208 %
|
||
|
||
Double Excitation Contribution : 3.4792 %
|
||
|
||
||T1||/||T2|| : 5.2671
|
||
|
||
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 | 56 | | 0.693704 |
|
||
| 3 7 | 1 1 | 63 | | 0.693704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.051494 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.072442 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.051494 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.072442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.196490
|
||
|
||
Printed all double excitations greater than 0.037305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9909 %
|
||
|
||
Double Excitation Contribution : 99.0091 %
|
||
|
||
||T1||/||T2|| : 0.1000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 43 | | 0.075170 |
|
||
| 5 1 | 1 2 | 15 | | -0.063165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.649161 |
|
||
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.225141 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.649161 |
|
||
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.225141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.019909
|
||
|
||
Printed all double excitations greater than 0.199007
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.537336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502678 13.678569
|
||
2 0.536338 14.594510
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.536338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502677 13.678530
|
||
2 0.536337 14.594464
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -196.409868583455136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9087 %
|
||
|
||
Double Excitation Contribution : 3.0913 %
|
||
|
||
||T1||/||T2|| : 5.5990
|
||
|
||
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 | 56 | | -0.695407 |
|
||
| 3 7 | 1 1 | 63 | | 0.695407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.039590 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.071274 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039590 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.071274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.196884
|
||
|
||
Printed all double excitations greater than 0.035164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6326 %
|
||
|
||
Double Excitation Contribution : 3.3674 %
|
||
|
||
||T1||/||T2|| : 5.3569
|
||
|
||
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 | 56 | | 0.694105 |
|
||
| 3 7 | 1 1 | 63 | | 0.694105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.049900 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.070777 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.049900 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.070777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.196604
|
||
|
||
Printed all double excitations greater than 0.036701
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502640 13.677533
|
||
|
||
Converged root to diff. 0.000037 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -196.443565192006616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9131 %
|
||
|
||
Double Excitation Contribution : 3.0869 %
|
||
|
||
||T1||/||T2|| : 5.6031
|
||
|
||
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 | 56 | | -0.695423 |
|
||
| 3 7 | 1 1 | 63 | | 0.695423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.039535 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.071206 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039535 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.071206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.196889
|
||
|
||
Printed all double excitations greater than 0.035139
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
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= 1.217980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4622823853 12.5793436012
|
||
2 0.4894858664 13.3195879748
|
||
3 1.0811410222 29.4193437404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.483922905803098
|
||
@@ 5 2 -196.456719424794159
|
||
@@ 5 3 -195.865064268946014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2432 % / 0.5719 %
|
||
|
||
||T1||/||T2|| : 11.0314
|
||
|
||
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 | 56 | | 0.700734 |
|
||
| 3 7 | 1 1 | 63 | | 0.700734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.021272 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020652 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026699 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020652 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026699 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.021272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199183
|
||
|
||
|
||
Printed all double excitations greater than 0.018056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.6976 %
|
||
|
||
||T1||/||T2|| : 10.4635
|
||
|
||
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 | 56 | | 0.702777 |
|
||
| 3 7 | 1 1 | 63 | | -0.702777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.027193 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.027001 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.027193 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.027001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199093
|
||
|
||
|
||
Printed all double excitations greater than 0.019027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0794 % / 96.8945 %
|
||
|
||
||T1||/||T2|| : 0.1767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 43 | | -0.128588 |
|
||
| 1 5 | 2 1 | 44 | | -0.039864 |
|
||
| 5 1 | 1 2 | 15 | | -0.109006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.680920 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.680920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.034792
|
||
|
||
|
||
Printed all double excitations greater than 0.196951
|
||
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= 1.081141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.461957 12.570494
|
||
2 0.489185 13.311396
|
||
3 1.089739 29.653304
|
||
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= 1.089739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.461985 12.571256
|
||
2 0.489212 13.312147
|
||
3 1.089223 29.639273
|
||
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= 1.089223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.461984 12.571211
|
||
2 0.489211 13.312102
|
||
3 1.089254 29.640099
|
||
|
||
Converged root to diff. -0.000030 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -195.856951666075304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2407 % / 0.5669 %
|
||
|
||
||T1||/||T2|| : 11.0823
|
||
|
||
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 | 56 | | 0.700760 |
|
||
| 3 7 | 1 1 | 63 | | 0.700760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.021073 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020476 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026514 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020476 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026514 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.021073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199191
|
||
|
||
|
||
Printed all double excitations greater than 0.017974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2056 % / 0.6914 %
|
||
|
||
||T1||/||T2|| : 10.5113
|
||
|
||
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 | 56 | | 0.702806 |
|
||
| 3 7 | 1 1 | 63 | | -0.702806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.026974 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026815 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.026974 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0809 % / 96.7161 %
|
||
|
||
||T1||/||T2|| : 0.1819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 43 | | -0.131280 |
|
||
| 1 5 | 2 1 | 44 | | -0.041589 |
|
||
| 5 1 | 1 2 | 15 | | -0.113154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.680048 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.680048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.035794
|
||
|
||
|
||
Printed all double excitations greater than 0.196771
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460902 12.541779
|
||
2 0.488212 13.284916
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460900 12.541719
|
||
2 0.488209 13.284856
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -196.457995794821926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2325 % / 0.5498 %
|
||
|
||
||T1||/||T2|| : 11.2619
|
||
|
||
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 | 56 | | 0.700847 |
|
||
| 3 7 | 1 1 | 63 | | 0.700847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.020385 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019851 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025856 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019851 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025856 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.020385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199216
|
||
|
||
|
||
Printed all double excitations greater than 0.017689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1993 % / 0.6698 %
|
||
|
||
||T1||/||T2|| : 10.6803
|
||
|
||
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 | 56 | | 0.702905 |
|
||
| 3 7 | 1 1 | 63 | | -0.702905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.026218 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026128 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.026218 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199129
|
||
|
||
|
||
Printed all double excitations greater than 0.018644
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.460900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460865 12.540768
|
||
|
||
Converged root to diff. 0.000035 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -196.485340535930533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2322 % / 0.5492 %
|
||
|
||
||T1||/||T2|| : 11.2686
|
||
|
||
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 | 56 | | 0.700850 |
|
||
| 3 7 | 1 1 | 63 | | 0.700850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.020364 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019831 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025832 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019831 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025832 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.020364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.274583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5089751924 13.8499195140
|
||
2 0.6177899662 16.8109201308
|
||
3 1.0294213631 28.0119802249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.437230098740514
|
||
@@ 6 2 -196.328415324969399
|
||
@@ 6 3 -195.916783928066621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8405 %
|
||
|
||
Double Excitation Contribution : 3.1595 %
|
||
|
||
||T1||/||T2|| : 5.5363
|
||
|
||
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 | 39 | | 0.959694 |
|
||
| 1 6 | 2 1 | 40 | | 0.209708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037856 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.083861 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.062175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.196815
|
||
|
||
Printed all double excitations greater than 0.035550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9156 %
|
||
|
||
Double Excitation Contribution : 4.0844 %
|
||
|
||
||T1||/||T2|| : 4.8460
|
||
|
||
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 | 39 | | -0.207594 |
|
||
| 1 6 | 2 1 | 40 | | 0.954987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.042506 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.049486 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.099583 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.076701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.195873
|
||
|
||
Printed all double excitations greater than 0.040420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0638 %
|
||
|
||
Double Excitation Contribution : 99.9362 %
|
||
|
||
||T1||/||T2|| : 0.0253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 32 | | -0.019222 |
|
||
| 5 2 | 1 1 | 15 | | -0.013892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.572075 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.776851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.005054
|
||
|
||
Printed all double excitations greater than 0.199936
|
||
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= 1.029421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508512 13.837327
|
||
2 0.617358 16.799156
|
||
3 1.047588 28.506316
|
||
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= 1.047588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508542 13.838128
|
||
2 0.617385 16.799888
|
||
3 1.046359 28.472866
|
||
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= 1.046359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508539 13.838060
|
||
2 0.617382 16.799815
|
||
3 1.046438 28.475018
|
||
|
||
Converged root to diff. -0.000079 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -195.899767615781400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8838 %
|
||
|
||
Double Excitation Contribution : 3.1162 %
|
||
|
||
||T1||/||T2|| : 5.5759
|
||
|
||
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 | 39 | | 0.959797 |
|
||
| 1 6 | 2 1 | 40 | | 0.210261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037571 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.082873 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.061233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.196859
|
||
|
||
Printed all double excitations greater than 0.035305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0069 %
|
||
|
||
Double Excitation Contribution : 3.9931 %
|
||
|
||
||T1||/||T2|| : 4.9034
|
||
|
||
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 | 39 | | -0.208266 |
|
||
| 1 6 | 2 1 | 40 | | 0.955319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.040660 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.047739 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.098397 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.075528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.195966
|
||
|
||
Printed all double excitations greater than 0.039965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0814 %
|
||
|
||
Double Excitation Contribution : 99.9186 %
|
||
|
||
||T1||/||T2|| : 0.0285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 32 | | -0.021126 |
|
||
| 5 2 | 1 1 | 15 | | -0.016559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.588925 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.764403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.005707
|
||
|
||
Printed all double excitations greater than 0.199919
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.617382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507925 13.821353
|
||
2 0.616794 16.783818
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.616794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507925 13.821329
|
||
2 0.616793 16.783792
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -196.329412270437786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9497 %
|
||
|
||
Double Excitation Contribution : 3.0503 %
|
||
|
||
||T1||/||T2|| : 5.6377
|
||
|
||
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 | 39 | | 0.959958 |
|
||
| 1 6 | 2 1 | 40 | | 0.211086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037117 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.081389 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.059844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.196926
|
||
|
||
Printed all double excitations greater than 0.034930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1379 %
|
||
|
||
Double Excitation Contribution : 3.8621 %
|
||
|
||
||T1||/||T2|| : 4.9893
|
||
|
||
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 | 39 | | -0.209254 |
|
||
| 1 6 | 2 1 | 40 | | 0.955791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.045342 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.096615 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.073785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196100
|
||
|
||
Printed all double excitations greater than 0.039304
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507799 13.817901
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507798 13.817896
|
||
|
||
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 -196.438406950486780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9638 %
|
||
|
||
Double Excitation Contribution : 3.0362 %
|
||
|
||
||T1||/||T2|| : 5.6512
|
||
|
||
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 | 39 | | 0.960020 |
|
||
| 1 6 | 2 1 | 40 | | 0.211139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037017 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.081072 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.059549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.196940
|
||
|
||
Printed all double excitations greater than 0.034849
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.253452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4870792902 13.2541017061
|
||
2 0.6092871873 16.5795477481
|
||
3 1.0116475745 27.5283308338
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.459126000962101
|
||
@@ 6 2 -196.336918103843374
|
||
@@ 6 3 -195.934557716688659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2451 % / 0.6892 %
|
||
|
||
||T1||/||T2|| : 10.2970
|
||
|
||
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 | 39 | | 0.983389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.038394 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.024790 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.032271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199063
|
||
|
||
|
||
Printed all double excitations greater than 0.019332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2982 % / 0.8917 %
|
||
|
||
||T1||/||T2|| : 9.1129
|
||
|
||
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 | 40 | | 0.983004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.022412 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.044693 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.030981 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2727 %
|
||
|
||
Double Excitation Contribution (+/-): 5.5509 % / 94.1764 %
|
||
|
||
||T1||/||T2|| : 0.0523
|
||
|
||
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 | 39 | | -0.018164 |
|
||
| 1 6 | 2 1 | 40 | | 0.042097 |
|
||
| 2 5 | 1 1 | 32 | | -0.018147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.407351 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.307710 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.230384 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.794331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.010444
|
||
|
||
|
||
Printed all double excitations greater than 0.199727
|
||
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= 1.011648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486608 13.241274
|
||
2 0.608796 16.566195
|
||
3 1.028661 27.991300
|
||
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= 1.028661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486657 13.242603
|
||
2 0.608826 16.566995
|
||
3 1.027561 27.961356
|
||
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= 1.027561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486654 13.242516
|
||
2 0.608822 16.566886
|
||
3 1.027632 27.963303
|
||
|
||
Converged root to diff. -0.000072 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -195.918572799867320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2414 % / 0.6789 %
|
||
|
||
||T1||/||T2|| : 10.3756
|
||
|
||
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 | 39 | | 0.983420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037904 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.024337 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199078
|
||
|
||
|
||
Printed all double excitations greater than 0.019187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2903 % / 0.8715 %
|
||
|
||
||T1||/||T2|| : 9.2239
|
||
|
||
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 | 40 | | 0.983089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.044109 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.030438 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198835
|
||
|
||
|
||
Printed all double excitations greater than 0.021556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2487 %
|
||
|
||
Double Excitation Contribution (+/-): 6.6007 % / 93.1507 %
|
||
|
||
||T1||/||T2|| : 0.0499
|
||
|
||
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 | 39 | | -0.016449 |
|
||
| 1 6 | 2 1 | 40 | | 0.038309 |
|
||
| 2 5 | 1 1 | 32 | | -0.020555 |
|
||
| 5 2 | 1 1 | 15 | | 0.012012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.385023 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.325161 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.251311 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.791214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.009973
|
||
|
||
|
||
Printed all double excitations greater than 0.199751
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.608822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486007 13.224923
|
||
2 0.608156 16.548773
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.608156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486006 13.224883
|
||
2 0.608154 16.548722
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -196.338050937080737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2365 % / 0.6650 %
|
||
|
||
||T1||/||T2|| : 10.4847
|
||
|
||
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 | 39 | | 0.983456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037241 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023744 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2793 % / 0.8427 %
|
||
|
||
||T1||/||T2|| : 9.3875
|
||
|
||
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 | 40 | | 0.983207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.043249 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029636 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.038315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021185
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.486006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485857 13.220850
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485857 13.220842
|
||
|
||
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 -196.460348272999624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2353 % / 0.6614 %
|
||
|
||
||T1||/||T2|| : 10.5133
|
||
|
||
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 | 39 | | 0.983476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037072 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023595 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.274583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5089751924 13.8499195140
|
||
2 0.6177899662 16.8109201309
|
||
3 1.0294213631 28.0119802251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.437230098740770
|
||
@@ 7 2 -196.328415324969001
|
||
@@ 7 3 -195.916783928057328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8405 %
|
||
|
||
Double Excitation Contribution : 3.1595 %
|
||
|
||
||T1||/||T2|| : 5.5363
|
||
|
||
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 | 42 | | 0.959694 |
|
||
| 1 7 | 2 1 | 43 | | 0.209708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.062175 |
|
||
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037856 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.083861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.196815
|
||
|
||
Printed all double excitations greater than 0.035550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9156 %
|
||
|
||
Double Excitation Contribution : 4.0844 %
|
||
|
||
||T1||/||T2|| : 4.8460
|
||
|
||
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 | 42 | | -0.207594 |
|
||
| 1 7 | 2 1 | 43 | | 0.954987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.049486 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.042506 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.076701 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.099583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.195873
|
||
|
||
Printed all double excitations greater than 0.040420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0638 %
|
||
|
||
Double Excitation Contribution : 99.9362 %
|
||
|
||
||T1||/||T2|| : 0.0253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 32 | | -0.019222 |
|
||
| 5 3 | 1 1 | 18 | | -0.013892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.572069 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.776857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.005054
|
||
|
||
Printed all double excitations greater than 0.199936
|
||
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= 1.029421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508512 13.837327
|
||
2 0.617358 16.799156
|
||
3 1.047588 28.506316
|
||
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= 1.047588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508542 13.838128
|
||
2 0.617385 16.799888
|
||
3 1.046359 28.472866
|
||
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= 1.046359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508539 13.838060
|
||
2 0.617382 16.799815
|
||
3 1.046438 28.475018
|
||
|
||
Converged root to diff. -0.000079 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -195.899767615784270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8838 %
|
||
|
||
Double Excitation Contribution : 3.1162 %
|
||
|
||
||T1||/||T2|| : 5.5759
|
||
|
||
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 | 42 | | 0.959797 |
|
||
| 1 7 | 2 1 | 43 | | 0.210261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.061233 |
|
||
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037571 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.082873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.196859
|
||
|
||
Printed all double excitations greater than 0.035305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0069 %
|
||
|
||
Double Excitation Contribution : 3.9931 %
|
||
|
||
||T1||/||T2|| : 4.9034
|
||
|
||
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 | 42 | | -0.208266 |
|
||
| 1 7 | 2 1 | 43 | | 0.955319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.047739 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.040660 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.075528 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.098397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.195966
|
||
|
||
Printed all double excitations greater than 0.039965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0814 %
|
||
|
||
Double Excitation Contribution : 99.9186 %
|
||
|
||
||T1||/||T2|| : 0.0285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 32 | | -0.021126 |
|
||
| 5 3 | 1 1 | 18 | | -0.016559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.588924 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.764404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.005707
|
||
|
||
Printed all double excitations greater than 0.199919
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.617382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507925 13.821353
|
||
2 0.616794 16.783818
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.616794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507925 13.821329
|
||
2 0.616793 16.783792
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -196.329412270437786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9497 %
|
||
|
||
Double Excitation Contribution : 3.0503 %
|
||
|
||
||T1||/||T2|| : 5.6377
|
||
|
||
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 | 42 | | 0.959958 |
|
||
| 1 7 | 2 1 | 43 | | 0.211086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.059844 |
|
||
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037117 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.081389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.196926
|
||
|
||
Printed all double excitations greater than 0.034930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1379 %
|
||
|
||
Double Excitation Contribution : 3.8621 %
|
||
|
||
||T1||/||T2|| : 4.9893
|
||
|
||
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 | 42 | | -0.209254 |
|
||
| 1 7 | 2 1 | 43 | | 0.955791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.045342 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.073785 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.096615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196100
|
||
|
||
Printed all double excitations greater than 0.039304
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507799 13.817901
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507798 13.817896
|
||
|
||
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 -196.438406950486780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9638 %
|
||
|
||
Double Excitation Contribution : 3.0362 %
|
||
|
||
||T1||/||T2|| : 5.6512
|
||
|
||
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 | 42 | | 0.960020 |
|
||
| 1 7 | 2 1 | 43 | | 0.211139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.059549 |
|
||
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037017 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.081072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.196940
|
||
|
||
Printed all double excitations greater than 0.034849
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.253452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4870792902 13.2541017060
|
||
2 0.6092871873 16.5795477480
|
||
3 1.0116475745 27.5283308351
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.459126000965796
|
||
@@ 7 2 -196.336918103844113
|
||
@@ 7 3 -195.934557716639063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2451 % / 0.6892 %
|
||
|
||
||T1||/||T2|| : 10.2970
|
||
|
||
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 | 42 | | 0.983389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.024790 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.032271 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.038394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199063
|
||
|
||
|
||
Printed all double excitations greater than 0.019332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2982 % / 0.8917 %
|
||
|
||
||T1||/||T2|| : 9.1129
|
||
|
||
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 | 43 | | 0.983004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.022412 |
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.030981 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039715 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.044693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2727 %
|
||
|
||
Double Excitation Contribution (+/-): 5.5509 % / 94.1764 %
|
||
|
||
||T1||/||T2|| : 0.0523
|
||
|
||
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 | 42 | | 0.018164 |
|
||
| 1 7 | 2 1 | 43 | | -0.042097 |
|
||
| 3 5 | 1 1 | 32 | | 0.018147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.307719 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.230384 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.407360 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.794322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.010444
|
||
|
||
|
||
Printed all double excitations greater than 0.199727
|
||
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= 1.011648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486608 13.241274
|
||
2 0.608796 16.566195
|
||
3 1.028661 27.991300
|
||
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= 1.028661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486657 13.242603
|
||
2 0.608826 16.566995
|
||
3 1.027561 27.961356
|
||
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= 1.027561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486654 13.242516
|
||
2 0.608822 16.566886
|
||
3 1.027632 27.963303
|
||
|
||
Converged root to diff. -0.000072 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -195.918572799883037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2414 % / 0.6789 %
|
||
|
||
||T1||/||T2|| : 10.3756
|
||
|
||
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 | 42 | | 0.983420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.024337 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031802 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199078
|
||
|
||
|
||
Printed all double excitations greater than 0.019187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2903 % / 0.8715 %
|
||
|
||
||T1||/||T2|| : 9.2239
|
||
|
||
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 | 43 | | 0.983089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.030438 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039151 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.044109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198835
|
||
|
||
|
||
Printed all double excitations greater than 0.021556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2487 %
|
||
|
||
Double Excitation Contribution (+/-): 6.6007 % / 93.1507 %
|
||
|
||
||T1||/||T2|| : 0.0499
|
||
|
||
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 | 42 | | 0.016449 |
|
||
| 1 7 | 2 1 | 43 | | -0.038309 |
|
||
| 3 5 | 1 1 | 32 | | 0.020555 |
|
||
| 5 3 | 1 1 | 18 | | -0.012012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.325159 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.251311 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.385022 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.791216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.009973
|
||
|
||
|
||
Printed all double excitations greater than 0.199751
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.608822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486007 13.224923
|
||
2 0.608156 16.548773
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.608156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486006 13.224883
|
||
2 0.608154 16.548722
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -196.338050937082272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2365 % / 0.6650 %
|
||
|
||
||T1||/||T2|| : 10.4847
|
||
|
||
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 | 42 | | 0.983456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023744 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031163 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2793 % / 0.8427 %
|
||
|
||
||T1||/||T2|| : 9.3875
|
||
|
||
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 | 43 | | 0.983207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029636 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.038315 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.043249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021185
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.486006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485857 13.220850
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485857 13.220842
|
||
|
||
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 -196.460348272998800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2353 % / 0.6614 %
|
||
|
||
||T1||/||T2|| : 10.5133
|
||
|
||
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 | 42 | | 0.983476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023595 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031001 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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= 1.299968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5039321945 13.7126925611
|
||
2 0.5089804619 13.8500629048
|
||
3 1.0477918168 28.5118656980
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.442273096621847
|
||
@@ 8 2 -196.437224829225556
|
||
@@ 8 3 -195.898413474389059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7759 %
|
||
|
||
Double Excitation Contribution : 3.2241 %
|
||
|
||
||T1||/||T2|| : 5.4787
|
||
|
||
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 | 31 | | 0.694929 |
|
||
| 3 6 | 1 1 | 24 | | 0.694929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.061935 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.053023 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.053023 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.061935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.196749
|
||
|
||
Printed all double excitations greater than 0.035912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9209 %
|
||
|
||
Double Excitation Contribution : 3.0791 %
|
||
|
||
||T1||/||T2|| : 5.6104
|
||
|
||
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 | 31 | | -0.695366 |
|
||
| 3 6 | 1 1 | 24 | | 0.695366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.062081 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.049895 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.049895 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.062081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.196897
|
||
|
||
Printed all double excitations greater than 0.035095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0056 %
|
||
|
||
Double Excitation Contribution : 99.9944 %
|
||
|
||
||T1||/||T2|| : 0.0075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 2 1 | 32 | | 0.004065 |
|
||
| 2 7 | 3 1 | 33 | | -0.002834 |
|
||
| 3 6 | 2 1 | 25 | | 0.004065 |
|
||
| 3 6 | 3 1 | 26 | | -0.002834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.655112 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | 0.228616 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.655127 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | 0.228613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
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= 1.047792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503425 13.698898
|
||
2 0.508458 13.835847
|
||
3 1.065825 29.002566
|
||
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= 1.065825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503456 13.699737
|
||
2 0.508490 13.836710
|
||
3 1.064640 28.970335
|
||
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= 1.064640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503454 13.699671
|
||
2 0.508487 13.836641
|
||
3 1.064719 28.972464
|
||
|
||
Converged root to diff. -0.000078 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -195.881486783549803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8243 %
|
||
|
||
Double Excitation Contribution : 3.1757 %
|
||
|
||
||T1||/||T2|| : 5.5217
|
||
|
||
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 | 31 | | 0.695103 |
|
||
| 3 6 | 1 1 | 24 | | 0.695103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.061175 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.052271 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.052271 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.061175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.196799
|
||
|
||
Printed all double excitations greater than 0.035641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9674 %
|
||
|
||
Double Excitation Contribution : 3.0326 %
|
||
|
||
||T1||/||T2|| : 5.6546
|
||
|
||
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 | 31 | | -0.695533 |
|
||
| 3 6 | 1 1 | 24 | | 0.695533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.061310 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.049154 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.049154 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.061310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.196944
|
||
|
||
Printed all double excitations greater than 0.034829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0056 %
|
||
|
||
Double Excitation Contribution : 99.9944 %
|
||
|
||
||T1||/||T2|| : 0.0075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 2 1 | 32 | | 0.004130 |
|
||
| 2 7 | 3 1 | 33 | | -0.002835 |
|
||
| 3 6 | 2 1 | 25 | | 0.004130 |
|
||
| 3 6 | 3 1 | 26 | | -0.002835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.654483 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | 0.228652 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.654502 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | 0.228652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.508487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502644 13.677647
|
||
2 0.507651 13.813882
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502643 13.677615
|
||
2 0.507650 13.813849
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -196.438555671461160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9126 %
|
||
|
||
Double Excitation Contribution : 3.0874 %
|
||
|
||
||T1||/||T2|| : 5.6027
|
||
|
||
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 | 31 | | 0.695421 |
|
||
| 3 6 | 1 1 | 24 | | 0.695421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.059814 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.050931 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.050931 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.059814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.196888
|
||
|
||
Printed all double excitations greater than 0.035142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0521 %
|
||
|
||
Double Excitation Contribution : 2.9479 %
|
||
|
||
||T1||/||T2|| : 5.7378
|
||
|
||
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 | 31 | | -0.695837 |
|
||
| 3 6 | 1 1 | 24 | | 0.695837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.059923 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047840 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.047840 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.059923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.197030
|
||
|
||
Printed all double excitations greater than 0.034339
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502636 13.677422
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -196.443569248903430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9126 %
|
||
|
||
Double Excitation Contribution : 3.0874 %
|
||
|
||
||T1||/||T2|| : 5.6027
|
||
|
||
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 | 31 | | 0.695421 |
|
||
| 3 6 | 1 1 | 24 | | 0.695421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.059814 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.050931 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.050931 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.059814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.196888
|
||
|
||
Printed all double excitations greater than 0.035142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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= 1.255043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4895738052 13.3219809114
|
||
2 0.5115269432 13.9193561851
|
||
3 0.9987264048 27.1767279224
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.456631485987771
|
||
@@ 8 2 -196.434678347953934
|
||
@@ 8 3 -195.947478886322273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2080 % / 0.6995 %
|
||
|
||
||T1||/||T2|| : 10.4497
|
||
|
||
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 | 31 | | 0.702769 |
|
||
| 3 6 | 1 1 | 24 | | 0.702769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.028734 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025582 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.025582 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199090
|
||
|
||
|
||
Printed all double excitations greater than 0.019052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2240 % / 0.7551 %
|
||
|
||
||T1||/||T2|| : 10.0565
|
||
|
||
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 | 31 | | 0.702881 |
|
||
| 3 6 | 1 1 | 24 | | -0.702881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028780 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027073 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.027073 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199018
|
||
|
||
|
||
Printed all double excitations greater than 0.019790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0250 %
|
||
|
||
Double Excitation Contribution (+/-): 6.1716 % / 93.8034 %
|
||
|
||
||T1||/||T2|| : 0.0158
|
||
|
||
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 | 31 | | -0.004878 |
|
||
| 2 7 | 2 1 | 32 | | 0.007747 |
|
||
| 2 7 | 3 1 | 33 | | -0.005851 |
|
||
| 3 6 | 1 1 | 24 | | 0.004878 |
|
||
| 3 6 | 2 1 | 25 | | -0.007747 |
|
||
| 3 6 | 3 1 | 26 | | 0.005851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.241024 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.635857 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.219205 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.635857 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.219205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.003161
|
||
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.998726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489021 13.306950
|
||
2 0.511004 13.905128
|
||
3 1.017484 27.687146
|
||
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= 1.017484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489057 13.307911
|
||
2 0.511037 13.906036
|
||
3 1.016225 27.652886
|
||
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= 1.016225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489053 13.307806
|
||
2 0.511034 13.905932
|
||
3 1.016310 27.655198
|
||
|
||
Converged root to diff. -0.000085 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -195.929895418054087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2048 % / 0.6885 %
|
||
|
||
||T1||/||T2|| : 10.5331
|
||
|
||
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 | 31 | | 0.702819 |
|
||
| 3 6 | 1 1 | 24 | | 0.702819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.028371 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025217 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.025217 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199105
|
||
|
||
|
||
Printed all double excitations greater than 0.018903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2204 % / 0.7431 %
|
||
|
||
||T1||/||T2|| : 10.1382
|
||
|
||
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 | 31 | | 0.702936 |
|
||
| 3 6 | 1 1 | 24 | | -0.702936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028405 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.026692 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.026692 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199034
|
||
|
||
|
||
Printed all double excitations greater than 0.019632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0239 %
|
||
|
||
Double Excitation Contribution (+/-): 5.2359 % / 94.7402 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
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 | 31 | | -0.003973 |
|
||
| 2 7 | 2 1 | 32 | | 0.007909 |
|
||
| 2 7 | 3 1 | 33 | | -0.005834 |
|
||
| 3 6 | 1 1 | 24 | | 0.003973 |
|
||
| 3 6 | 2 1 | 25 | | -0.007909 |
|
||
| 3 6 | 3 1 | 26 | | 0.005834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.220509 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.638355 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.220433 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.638355 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.220433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.003092
|
||
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.511034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488240 13.285698
|
||
2 0.510266 13.885050
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.510266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488239 13.285652
|
||
2 0.510264 13.885003
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -196.435940797871382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1995 % / 0.6704 %
|
||
|
||
||T1||/||T2|| : 10.6750
|
||
|
||
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 | 31 | | 0.702902 |
|
||
| 3 6 | 1 1 | 24 | | 0.702902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027772 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024618 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.024618 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.018654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2147 % / 0.7232 %
|
||
|
||
||T1||/||T2|| : 10.2774
|
||
|
||
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 | 31 | | 0.703028 |
|
||
| 3 6 | 1 1 | 24 | | -0.703028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.027791 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.026064 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.026064 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199060
|
||
|
||
|
||
Printed all double excitations greater than 0.019369
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488212 13.284937
|
||
|
||
Converged root to diff. 0.000026 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -196.457992831710470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1309 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1993 % / 0.6698 %
|
||
|
||
||T1||/||T2|| : 10.6802
|
||
|
||
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 | 31 | | 0.702905 |
|
||
| 3 6 | 1 1 | 24 | | 0.702905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027751 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024599 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.024599 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199129
|
||
|
||
|
||
Printed all double excitations greater than 0.018645
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -196.4599159807
|
||
Total MP2 energy: -196.9332919003
|
||
Total CC2 energy: -196.9349155926
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8509211 | 23.15474 | 186755.589 | 98.33 |
|
||
| ^1Ag | 2 | 0.9828025 | 26.74342 | 215700.220 | 97.56 |
|
||
| ^1Ag | 3 | 1.3442638 | 36.57928 | 295031.809 | 95.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7866290 | 21.40526 | 172645.102 | 99.49 |
|
||
| ^3Ag | 2 | 0.8208527 | 22.33654 | 180156.339 | 99.39 |
|
||
| ^3Ag | 3 | 1.2500670 | 34.01605 | 274357.998 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4644919 | 12.63947 | 101944.196 | 96.92 |
|
||
| ^1B3u | 2 | 1.2835994 | 34.92852 | 281717.496 | 97.16 |
|
||
| ^1B3u | 3 | 1.3172379 | 35.84387 | 289100.298 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4462424 | 12.14287 | 97938.888 | 98.98 |
|
||
| ^3B3u | 2 | 1.2378306 | 33.68308 | 271672.406 | 99.17 |
|
||
| ^3B3u | 3 | 1.3077032 | 35.58441 | 287007.669 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4644919 | 12.63947 | 101944.196 | 96.92 |
|
||
| ^1B2u | 2 | 1.2835994 | 34.92852 | 281717.496 | 97.16 |
|
||
| ^1B2u | 3 | 1.3172379 | 35.84387 | 289100.298 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4462424 | 12.14287 | 97938.888 | 98.98 |
|
||
| ^3B2u | 2 | 1.2378306 | 33.68308 | 271672.406 | 99.17 |
|
||
| ^3B2u | 3 | 1.3077032 | 35.58441 | 287007.669 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8449137 | 22.99127 | 185437.122 | 98.04 |
|
||
| ^1B1g | 2 | 0.8509205 | 23.15473 | 186755.467 | 97.86 |
|
||
| ^1B1g | 3 | 1.5486504 | 42.14092 | 339889.465 | 94.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8208523 | 22.33653 | 180156.253 | 99.39 |
|
||
| ^3B1g | 2 | 0.8454572 | 23.00606 | 185556.401 | 99.31 |
|
||
| ^3B1g | 3 | 1.5361881 | 41.80181 | 337154.323 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5002852 | 13.61345 | 109799.912 | 97.71 |
|
||
| ^1B1u | 2 | 0.5335526 | 14.51870 | 117101.250 | 97.47 |
|
||
| ^1B1u | 3 | 1.2588186 | 34.25420 | 276278.739 | 96.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4577797 | 12.45682 | 100471.035 | 99.34 |
|
||
| ^3B1u | 2 | 0.4848466 | 13.19335 | 106411.519 | 99.27 |
|
||
| ^3B1u | 3 | 1.2142921 | 33.04257 | 266506.298 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5051611 | 13.74613 | 110870.038 | 97.70 |
|
||
| ^1B2g | 2 | 0.6131079 | 16.68351 | 134561.630 | 97.19 |
|
||
| ^1B2g | 3 | 1.3862708 | 37.72235 | 304251.280 | 96.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4827522 | 13.13635 | 105951.853 | 99.25 |
|
||
| ^3B2g | 2 | 0.6036589 | 16.42640 | 132487.821 | 99.10 |
|
||
| ^3B2g | 3 | 1.3730563 | 37.36276 | 301351.012 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5051611 | 13.74613 | 110870.045 | 97.70 |
|
||
| ^1B3g | 2 | 0.6131080 | 16.68352 | 134561.660 | 97.19 |
|
||
| ^1B3g | 3 | 1.3862702 | 37.72233 | 304251.129 | 96.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4827521 | 13.13635 | 105951.837 | 99.25 |
|
||
| ^3B3g | 2 | 0.6036590 | 16.42640 | 132487.844 | 99.10 |
|
||
| ^3B3g | 3 | 1.3730549 | 37.36272 | 301350.717 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5002854 | 13.61346 | 109799.957 | 97.71 |
|
||
| ^1Au | 2 | 0.5050250 | 13.74243 | 110840.178 | 97.78 |
|
||
| ^1Au | 3 | 1.8129337 | 49.33244 | 397892.959 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4848466 | 13.19335 | 106411.519 | 99.27 |
|
||
| ^3Au | 2 | 0.5071273 | 13.79964 | 111301.584 | 99.22 |
|
||
| ^3Au | 3 | 1.8129233 | 49.33215 | 397890.677 | 0.28 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -196.0839945103
|
||
2 ^1Ag -195.9521130653
|
||
3 ^1Ag -195.5906517487
|
||
1 ^3Ag -196.1482866208
|
||
2 ^3Ag -196.1140629087
|
||
3 ^3Ag -195.6848485626
|
||
1 ^1B3u -196.4704236564
|
||
2 ^1B3u -195.6513162224
|
||
3 ^1B3u -195.6176777030
|
||
1 ^3B3u -196.4886731826
|
||
2 ^3B3u -195.6970850183
|
||
3 ^3B3u -195.6272124200
|
||
1 ^1B2u -196.4704236564
|
||
2 ^1B2u -195.6513162224
|
||
3 ^1B2u -195.6176777030
|
||
1 ^3B2u -196.4886731826
|
||
2 ^3B2u -195.6970850183
|
||
3 ^3B2u -195.6272124200
|
||
1 ^1B1g -196.0900018899
|
||
2 ^1B1g -196.0839950650
|
||
3 ^1B1g -195.3862652256
|
||
1 ^3B1g -196.1140633002
|
||
2 ^3B1g -196.0894584147
|
||
3 ^3B1g -195.3987274506
|
||
1 ^1B1u -196.4346303796
|
||
2 ^1B1u -196.4013630333
|
||
3 ^1B1u -195.6760970243
|
||
1 ^3B1u -196.4771358696
|
||
2 ^3B1u -196.4500690307
|
||
3 ^3B1u -195.7206235398
|
||
1 ^1B2g -196.4297545256
|
||
2 ^1B2g -196.3218076903
|
||
3 ^1B2g -195.5486447491
|
||
1 ^3B2g -196.4521634234
|
||
2 ^3B2g -196.3312566588
|
||
3 ^3B2g -195.5618593419
|
||
1 ^1B3g -196.4297544928
|
||
2 ^1B3g -196.3218075533
|
||
3 ^1B3g -195.5486454329
|
||
1 ^3B3g -196.4521634998
|
||
2 ^3B3g -196.3312565530
|
||
3 ^3B3g -195.5618606855
|
||
1 ^1Au -196.4346301718
|
||
2 ^1Au -196.4298905762
|
||
3 ^1Au -195.1219818597
|
||
1 ^3Au -196.4500690307
|
||
2 ^3Au -196.4277882569
|
||
3 ^3Au -195.1219922560
|
||
|
||
|
||
Total SCF energy: -196.4599159807
|
||
Total RSTAR energy: -196.9349155926
|
||
Total CCSD energy: -196.9370720942
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8485812 | 23.09107 | 186242.046 | 97.98 |
|
||
| ^1Ag | 2 | 0.9895620 | 26.92735 | 217183.749 | 97.48 |
|
||
| ^1Ag | 3 | 1.2363204 | 33.64199 | 271340.967 | 0.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7847693 | 21.35466 | 172236.959 | 99.48 |
|
||
| ^3Ag | 2 | 0.8193715 | 22.29623 | 179831.263 | 99.35 |
|
||
| ^3Ag | 3 | 1.2483289 | 33.96876 | 273976.519 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4710686 | 12.81843 | 103387.607 | 96.96 |
|
||
| ^1B3u | 2 | 1.2652461 | 34.42910 | 277689.419 | 2.60 |
|
||
| ^1B3u | 3 | 1.2818098 | 34.87982 | 281324.738 | 92.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4522977 | 12.30765 | 99267.870 | 99.09 |
|
||
| ^3B3u | 2 | 1.2159770 | 33.08842 | 266876.093 | 0.60 |
|
||
| ^3B3u | 3 | 1.2371210 | 33.66378 | 271516.678 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4710686 | 12.81843 | 103387.607 | 96.96 |
|
||
| ^1B2u | 2 | 1.2652461 | 34.42910 | 277689.419 | 2.60 |
|
||
| ^1B2u | 3 | 1.2818098 | 34.87982 | 281324.738 | 92.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4522977 | 12.30765 | 99267.870 | 99.09 |
|
||
| ^3B2u | 2 | 1.2159770 | 33.08842 | 266876.093 | 0.60 |
|
||
| ^3B2u | 3 | 1.2371210 | 33.66378 | 271516.678 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8432106 | 22.94493 | 185063.334 | 97.65 |
|
||
| ^1B1g | 2 | 0.8485815 | 23.09108 | 186242.116 | 97.32 |
|
||
| ^1B1g | 3 | 1.2363211 | 33.64201 | 271341.108 | 0.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8193720 | 22.29625 | 179831.372 | 99.35 |
|
||
| ^3B1g | 2 | 0.8432605 | 22.94629 | 185074.290 | 99.24 |
|
||
| ^3B1g | 3 | 1.1963804 | 32.55517 | 262575.154 | 0.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5008120 | 13.62779 | 109915.523 | 97.42 |
|
||
| ^1B1u | 2 | 0.5348788 | 14.55479 | 117392.333 | 97.23 |
|
||
| ^1B1u | 3 | 1.2647289 | 34.41502 | 277575.908 | 90.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4579452 | 12.46132 | 100507.352 | 99.35 |
|
||
| ^3B1u | 2 | 0.4857692 | 13.21845 | 106614.019 | 99.28 |
|
||
| ^3B1u | 3 | 1.2179804 | 33.14293 | 267315.789 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5063306 | 13.77796 | 111126.728 | 97.46 |
|
||
| ^1B2g | 2 | 0.6153639 | 16.74490 | 135056.774 | 96.97 |
|
||
| ^1B2g | 3 | 1.2745833 | 34.68318 | 279738.704 | 1.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4839579 | 13.16916 | 106216.483 | 99.25 |
|
||
| ^3B2g | 2 | 0.6059151 | 16.48779 | 132982.989 | 99.13 |
|
||
| ^3B2g | 3 | 1.2534521 | 34.10817 | 275100.943 | 1.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5063306 | 13.77796 | 111126.728 | 97.46 |
|
||
| ^1B3g | 2 | 0.6153639 | 16.74490 | 135056.774 | 96.97 |
|
||
| ^1B3g | 3 | 1.2745833 | 34.68318 | 279738.704 | 1.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4839579 | 13.16916 | 106216.483 | 99.25 |
|
||
| ^3B3g | 2 | 0.6059151 | 16.48779 | 132982.989 | 99.13 |
|
||
| ^3B3g | 3 | 1.2534521 | 34.10817 | 275100.942 | 1.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5008119 | 13.62778 | 109915.505 | 97.42 |
|
||
| ^1Au | 2 | 0.5056549 | 13.75957 | 110978.413 | 97.54 |
|
||
| ^1Au | 3 | 1.2999682 | 35.37393 | 285310.029 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4857692 | 13.21845 | 106614.019 | 99.28 |
|
||
| ^3Au | 2 | 0.5080740 | 13.82540 | 111509.363 | 99.22 |
|
||
| ^3Au | 3 | 1.2550428 | 34.15145 | 275450.055 | 0.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -196.0884908848
|
||
2 ^1Ag -195.9475101140
|
||
3 ^1Ag -195.7007516701
|
||
1 ^3Ag -196.1523027574
|
||
2 ^3Ag -196.1177005623
|
||
3 ^3Ag -195.6887432120
|
||
1 ^1B3u -196.4660034897
|
||
2 ^1B3u -195.6718259951
|
||
3 ^1B3u -195.6552622595
|
||
1 ^3B3u -196.4847743944
|
||
2 ^3B3u -195.7210951338
|
||
3 ^3B3u -195.6999510718
|
||
1 ^1B2u -196.4660034897
|
||
2 ^1B2u -195.6718259951
|
||
3 ^1B2u -195.6552622595
|
||
1 ^3B2u -196.4847743944
|
||
2 ^3B2u -195.7210951338
|
||
3 ^3B2u -195.6999510718
|
||
1 ^1B1g -196.0938614936
|
||
2 ^1B1g -196.0884905693
|
||
3 ^1B1g -195.7007510256
|
||
1 ^3B1g -196.1177000679
|
||
2 ^3B1g -196.0938115745
|
||
3 ^3B1g -195.7406916503
|
||
1 ^1B1u -196.4362601174
|
||
2 ^1B1u -196.4021932634
|
||
3 ^1B1u -195.6723431889
|
||
1 ^3B1u -196.4791269005
|
||
2 ^3B1u -196.4513028759
|
||
3 ^3B1u -195.7190917307
|
||
1 ^1B2g -196.4307414594
|
||
2 ^1B2g -196.3217081471
|
||
3 ^1B2g -195.6624887619
|
||
1 ^3B2g -196.4531141845
|
||
2 ^3B2g -196.3311570063
|
||
3 ^3B2g -195.6836199602
|
||
1 ^1B3g -196.4307414593
|
||
2 ^1B3g -196.3217081473
|
||
3 ^1B3g -195.6624887619
|
||
1 ^3B3g -196.4531141847
|
||
2 ^3B3g -196.3311570063
|
||
3 ^3B3g -195.6836199606
|
||
1 ^1Au -196.4362601998
|
||
2 ^1Au -196.4314172352
|
||
3 ^1Au -195.6371039376
|
||
1 ^3Au -196.4513028759
|
||
2 ^3Au -196.4289980467
|
||
3 ^3Au -195.6820292875
|
||
|
||
|
||
Total SCF energy: -196.4599159807
|
||
Total RSTAR energy: -196.9370720942
|
||
Total CC3 energy: -196.9462052912
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8492451 | 23.10913 | 186387.756 | 97.58 |
|
||
| ^1Ag | 2 | 0.9880052 | 26.88499 | 216842.078 | 96.52 |
|
||
| ^1Ag | 3 | 1.0383282 | 28.25435 | 227886.706 | 0.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7873225 | 21.42413 | 172797.309 | 99.39 |
|
||
| ^3Ag | 2 | 0.8209816 | 22.34005 | 180184.632 | 99.21 |
|
||
| ^3Ag | 3 | 1.0709556 | 29.14218 | 235047.584 | 0.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4733499 | 12.88051 | 103888.288 | 96.15 |
|
||
| ^1B3u | 2 | 1.0468688 | 28.48675 | 229761.142 | 0.06 |
|
||
| ^1B3u | 3 | 1.1670442 | 31.75689 | 256136.586 | 3.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4552003 | 12.38663 | 99904.918 | 98.83 |
|
||
| ^3B3u | 2 | 1.0153577 | 27.62929 | 222845.264 | 0.05 |
|
||
| ^3B3u | 3 | 1.0548147 | 28.70297 | 231505.060 | 1.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4733499 | 12.88051 | 103888.288 | 96.15 |
|
||
| ^1B2u | 2 | 1.0468688 | 28.48675 | 229761.142 | 0.06 |
|
||
| ^1B2u | 3 | 1.1670442 | 31.75689 | 256136.586 | 3.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4552003 | 12.38663 | 99904.918 | 98.83 |
|
||
| ^3B2u | 2 | 1.0153577 | 27.62929 | 222845.264 | 0.05 |
|
||
| ^3B2u | 3 | 1.0548147 | 28.70297 | 231505.060 | 1.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8443834 | 22.97684 | 185320.739 | 97.13 |
|
||
| ^1B1g | 2 | 0.8492455 | 23.10915 | 186387.842 | 96.69 |
|
||
| ^1B1g | 3 | 1.0383283 | 28.25435 | 227886.709 | 0.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8209800 | 22.34000 | 180184.286 | 99.21 |
|
||
| ^3B1g | 2 | 0.8443693 | 22.97646 | 185317.637 | 99.06 |
|
||
| ^3B1g | 3 | 0.9932601 | 27.02798 | 217995.401 | 0.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5026401 | 13.67753 | 110316.749 | 96.91 |
|
||
| ^1B1u | 2 | 0.5363367 | 14.59446 | 117712.300 | 96.63 |
|
||
| ^1B1u | 3 | 1.1019518 | 29.98563 | 241850.455 | 0.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4608648 | 12.54077 | 101148.121 | 99.22 |
|
||
| ^3B1u | 2 | 0.4882095 | 13.28486 | 107149.598 | 99.13 |
|
||
| ^3B1u | 3 | 1.0892536 | 29.64010 | 239063.536 | 3.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5077983 | 13.81790 | 111448.853 | 96.96 |
|
||
| ^1B2g | 2 | 0.6167930 | 16.78379 | 135370.420 | 96.14 |
|
||
| ^1B2g | 3 | 1.0464377 | 28.47502 | 229666.521 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4858570 | 13.22084 | 106633.289 | 99.10 |
|
||
| ^3B2g | 2 | 0.6081544 | 16.54872 | 133474.451 | 98.88 |
|
||
| ^3B2g | 3 | 1.0276325 | 27.96330 | 225539.260 | 0.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5077983 | 13.81790 | 111448.853 | 96.96 |
|
||
| ^1B3g | 2 | 0.6167930 | 16.78379 | 135370.420 | 96.14 |
|
||
| ^1B3g | 3 | 1.0464377 | 28.47502 | 229666.521 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4858570 | 13.22084 | 106633.289 | 99.10 |
|
||
| ^3B3g | 2 | 0.6081544 | 16.54872 | 133474.451 | 98.88 |
|
||
| ^3B3g | 3 | 1.0276325 | 27.96330 | 225539.260 | 0.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5026360 | 13.67742 | 110315.859 | 96.91 |
|
||
| ^1Au | 2 | 0.5076496 | 13.81385 | 111416.212 | 97.05 |
|
||
| ^1Au | 3 | 1.0647185 | 28.97246 | 233678.700 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4882125 | 13.28494 | 107150.249 | 99.13 |
|
||
| ^3Au | 2 | 0.5102645 | 13.88500 | 111990.111 | 99.06 |
|
||
| ^3Au | 3 | 1.0163099 | 27.65520 | 223054.233 | 0.02 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -196.0969601817
|
||
2 ^1Ag -195.9582000794
|
||
3 ^1Ag -195.9078770501
|
||
1 ^3Ag -196.1588828117
|
||
2 ^3Ag -196.1252236949
|
||
3 ^3Ag -195.8752496900
|
||
1 ^1B3u -196.4728554196
|
||
2 ^1B3u -195.8993364905
|
||
3 ^1B3u -195.7791611220
|
||
1 ^3B3u -196.4910049858
|
||
2 ^3B3u -195.9308475517
|
||
3 ^3B3u -195.8913906165
|
||
1 ^1B2u -196.4728554196
|
||
2 ^1B2u -195.8993364905
|
||
3 ^1B2u -195.7791611220
|
||
1 ^3B2u -196.4910049858
|
||
2 ^3B2u -195.9308475517
|
||
3 ^3B2u -195.8913906165
|
||
1 ^1B1g -196.1018218652
|
||
2 ^1B1g -196.0969597872
|
||
3 ^1B1g -195.9078770362
|
||
1 ^3B1g -196.1252252678
|
||
2 ^3B1g -196.1018360015
|
||
3 ^3B1g -195.9529451497
|
||
1 ^1B1u -196.4435651920
|
||
2 ^1B1u -196.4098685835
|
||
3 ^1B1u -195.8442535260
|
||
1 ^3B1u -196.4853405359
|
||
2 ^3B1u -196.4579957948
|
||
3 ^3B1u -195.8569516661
|
||
1 ^1B2g -196.4384069505
|
||
2 ^1B2g -196.3294122704
|
||
3 ^1B2g -195.8997676158
|
||
1 ^3B2g -196.4603482730
|
||
2 ^3B2g -196.3380509371
|
||
3 ^3B2g -195.9185727999
|
||
1 ^1B3g -196.4384069505
|
||
2 ^1B3g -196.3294122704
|
||
3 ^1B3g -195.8997676158
|
||
1 ^3B3g -196.4603482730
|
||
2 ^3B3g -196.3380509371
|
||
3 ^3B3g -195.9185727999
|
||
1 ^1Au -196.4435692489
|
||
2 ^1Au -196.4385556715
|
||
3 ^1Au -195.8814867835
|
||
1 ^3Au -196.4579928317
|
||
2 ^3Au -196.4359407979
|
||
3 ^3Au -195.9298954181
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 11788.321 3031.773
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:21:56 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 hours 16 minutes 29 seconds
|
||
Total wall time used in DALTON: 50 minutes 32 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:21:56 2019
|
||
Host name : nazare077.cluster
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